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            <front>

                <journal-meta>
                                    <journal-id></journal-id>
            <journal-title-group>
                                                                                    <journal-title>Bitlis Eren Üniversitesi Fen Bilimleri Dergisi</journal-title>
            </journal-title-group>
                            <issn pub-type="ppub">2147-3129</issn>
                                        <issn pub-type="epub">2147-3188</issn>
                                                                                            <publisher>
                    <publisher-name>Bitlis Eren University</publisher-name>
                </publisher>
                    </journal-meta>
                <article-meta>
                                        <article-id pub-id-type="doi">10.17798/bitlisfen.1782134</article-id>
                                                                <article-categories>
                                            <subj-group  xml:lang="en">
                                                            <subject>Biomolecular Modelling and Design</subject>
                                                    </subj-group>
                                            <subj-group  xml:lang="tr">
                                                            <subject>Biyomoleküler Modelleme ve Tasarım</subject>
                                                    </subj-group>
                                    </article-categories>
                                                                                                                                                        <title-group>
                                                                                                                        <article-title>Synthesis, Structure Elucidation, Antioxidant, Molecular Docking, Molecular Dynamic Simulation, and MM-PBSA Analysis of Isatin Derivatives Bearing Thiosemicarbazone</article-title>
                                                                                                    </title-group>
            
                                                    <contrib-group content-type="authors">
                                                                        <contrib contrib-type="author">
                                                                    <contrib-id contrib-id-type="orcid">
                                        https://orcid.org/0000-0002-4428-4696</contrib-id>
                                                                <name>
                                    <surname>Yakan</surname>
                                    <given-names>Hasan</given-names>
                                </name>
                                                                    <aff>ONDOKUZ MAYIS ÜNİVERSİTESİ</aff>
                                                            </contrib>
                                                    <contrib contrib-type="author">
                                                                    <contrib-id contrib-id-type="orcid">
                                        https://orcid.org/0000-0002-1979-5427</contrib-id>
                                                                <name>
                                    <surname>Yenigün</surname>
                                    <given-names>Semiha</given-names>
                                </name>
                                                                    <aff>ONDOKUZ MAYIS UNIVERSITY</aff>
                                                            </contrib>
                                                    <contrib contrib-type="author">
                                                                    <contrib-id contrib-id-type="orcid">
                                        https://orcid.org/0000-0001-8306-2378</contrib-id>
                                                                <name>
                                    <surname>Muğlu</surname>
                                    <given-names>Halit</given-names>
                                </name>
                                                                    <aff>KASTAMONU UNIVERSITY</aff>
                                                            </contrib>
                                                    <contrib contrib-type="author">
                                                                    <contrib-id contrib-id-type="orcid">
                                        https://orcid.org/0000-0003-0133-5630</contrib-id>
                                                                <name>
                                    <surname>Ozen</surname>
                                    <given-names>Tevfik</given-names>
                                </name>
                                                                    <aff>ONDOKUZ MAYIS UNIVERSITY</aff>
                                                            </contrib>
                                                                                </contrib-group>
                        
                                        <pub-date pub-type="pub" iso-8601-date="20260324">
                    <day>03</day>
                    <month>24</month>
                    <year>2026</year>
                </pub-date>
                                        <volume>15</volume>
                                        <issue>1</issue>
                                        <fpage>137</fpage>
                                        <lpage>158</lpage>
                        
                        <history>
                                    <date date-type="received" iso-8601-date="20250911">
                        <day>09</day>
                        <month>11</month>
                        <year>2025</year>
                    </date>
                                                    <date date-type="accepted" iso-8601-date="20260222">
                        <day>02</day>
                        <month>22</month>
                        <year>2026</year>
                    </date>
                            </history>
                                        <permissions>
                    <copyright-statement>Copyright © 2012, Bitlis Eren Üniversitesi Fen Bilimleri Dergisi</copyright-statement>
                    <copyright-year>2012</copyright-year>
                    <copyright-holder>Bitlis Eren Üniversitesi Fen Bilimleri Dergisi</copyright-holder>
                </permissions>
            
                                                                                                <abstract><p>A series of new isatin derivatives bearing thiosemicarbazone (1–8) were obtained using various isatins and N-(2-isopropylphenyl)hydrazinecarbothioamide. The intermediated thiosemicarbazide was obtained by the reaction of 1-isopropyl-2-isothiocyanatobenzene with hydrazine monohydrate. The structure and purity of all newly synthesized compounds were confirmed through standard analytical techniques, including 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, Fourier-transform infrared (FT-IR) spectroscopy, and elemental analysis. In this study, novel isatin-thiosemicarbazone derivatives were synthesized and structurally characterized using spectroscopic methods. Their antioxidant activities were evaluated by the DPPH˙ scavenging assay. Furthermore, the interactions of the compounds with urease enzyme were investigated through molecular docking and molecular dynamics simulations. The findings indicate that certain compounds exhibit promising biological activity in terms of both antioxidant potential and urease inhibition. The compounds 5 and 3 can be used as inhibitors in the treatment of urease-induced gastric disorders. These results provide valuable insights into the biological relevance of the synthesized molecules.</p></abstract>
                                                            
            
                                                            <kwd-group>
                                                    <kwd>Isatin</kwd>
                                                    <kwd>  Spectroscopic Elucidation</kwd>
                                                    <kwd>  Antioxidant Activity</kwd>
                                                    <kwd>  Molecular docking study</kwd>
                                                    <kwd>  Molecular Dynamic Simulation</kwd>
                                                    <kwd>  MM/PBSA Analysis.</kwd>
                                            </kwd-group>
                            
                                                                                                                    <funding-group specific-use="FundRef">
                    <award-group>
                                                    <funding-source>
                                <named-content content-type="funder_name">The authors declare that they have no conflict of interest of a financial or personal nature.</named-content>
                            </funding-source>
                                                                            <award-id>This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.</award-id>
                                            </award-group>
                </funding-group>
                                </article-meta>
    </front>
    <back>
                            <ref-list>
                                    <ref id="ref1">
                        <label>1</label>
                        <mixed-citation publication-type="journal">R. Meleddu et al., &quot;Investigating the anticancer activity of isatin/dihydropyrazole hybrids,&quot; ACS Med. Chem. Lett., vol. 10, no. 4, pp. 571-576, 2018. https://doi.org/10.1021/acsmedchemlett.8b00596</mixed-citation>
                    </ref>
                                    <ref id="ref2">
                        <label>2</label>
                        <mixed-citation publication-type="journal">Y. A. Ammar et al., &quot;Design, synthesis, antiproliferative activity, molecular docking and cell cycle analysis of some novel (morpholinosulfonyl) isatins with potential EGFR inhibitory activity,&quot; Eur. J. Med. Chem., vol. 156, pp. 918-932, 2018. https://doi.org/10.1016/j.ejmech.2018.06.061</mixed-citation>
                    </ref>
                                    <ref id="ref3">
                        <label>3</label>
                        <mixed-citation publication-type="journal">T. Aboul-Fadl, F. A. Bin-Jubair, and O. Aboul-Wafa, &quot;Schiff bases of indoline-2, 3-dione (isatin) derivatives and nalidixic acid carbohydrazide, synthesis, antitubercular activity and pharmacophoric model building,&quot; Eur. J. Med. Chem., vol. 45, no. 10, pp. 4578-4586, 2010. https://doi.org/10.1016/j.ejmech.2010.07.020</mixed-citation>
                    </ref>
                                    <ref id="ref4">
                        <label>4</label>
                        <mixed-citation publication-type="journal">E. A. Fayed, A. Ragab, R. R. E. Eldin, A. H. Bayoumi, and Y. A. Ammar, &quot;In vivo screening and toxicity studies of indolinone incorporated thiosemicarbazone, thiazole and piperidinosulfonyl moieties as anticonvulsant agents,&quot; Bioorg. Chem., vol. 116, p. 105300, 2021. https://doi.org/10.1016/j.bioorg.2021.105300</mixed-citation>
                    </ref>
                                    <ref id="ref5">
                        <label>5</label>
                        <mixed-citation publication-type="journal">H. Guo, &quot;Isatin derivatives and their anti-bacterial activities,&quot; Eur. J. Med. Chem., vol. 164, pp. 678-688, 2019. https://doi.org/10.1016/j.ejmech.2018.12.017</mixed-citation>
                    </ref>
                                    <ref id="ref6">
                        <label>6</label>
                        <mixed-citation publication-type="journal">S. Pandeya, D. Sriram, G. Nath, and E. DeClercq, &quot;Synthesis, antibacterial, antifungal and anti-HIV activities of Schiff and Mannich bases derived from isatin derivatives and N-[4-(4′-chlorophenyl) thiazol-2-yl] thiosemicarbazide,&quot; Eur. J. Pharm. Sci., vol. 9, no. 1, pp. 25-31, 1999. https://doi.org/10.1016/S0928-0987(99)00038-X</mixed-citation>
                    </ref>
                                    <ref id="ref7">
                        <label>7</label>
                        <mixed-citation publication-type="journal">A. Jarrahpour et al., &quot;Synthesis, in-vitro biological evaluation, and molecular docking study of novel spiro-β-lactam-isatin hybrids,&quot; Med. Chem. Res., vol. 31, no. 6, pp. 1026-1034, 2022. https://doi.org/10.1007/s00044-022-02898-8</mixed-citation>
                    </ref>
                                    <ref id="ref8">
                        <label>8</label>
                        <mixed-citation publication-type="journal">H. Yakan, T. K. Bakır, M. S. Çavuş, and H. Muğlu, &quot;New β-isatin aldehyde-N, N′-thiocarbohydrazones: preparation, spectroscopic studies and DFT approach to antioxidant characteristics,&quot; Res. Chem. Intermed., vol. 46, no. 12, pp. 5417-5440, 2020. https://doi.org/10.1007/s11164-020-04270-0</mixed-citation>
                    </ref>
                                    <ref id="ref9">
                        <label>9</label>
                        <mixed-citation publication-type="journal">S. H. Sumrra et al., &quot;Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds,&quot; Chemical Papers, vol. 76, no. 6, pp. 3705-3727, 2022. https://doi.org/10.1007/s11696-022-02123-1</mixed-citation>
                    </ref>
                                    <ref id="ref10">
                        <label>10</label>
                        <mixed-citation publication-type="journal">H. Yakan, M. S. Çavuş, B. Z. Kurt, H. Muğlu, F. Sönmez, and E. Güzel, &quot;A new series of asymmetric bis-isatin derivatives containing urea/thiourea moiety: Preparation, spectroscopic elucidation, antioxidant properties and theoretical calculations,&quot; J. Mol. Struct., vol. 1239, p. 130495, 2021. https://doi.org/10.1016/j.molstruc.2021.130495</mixed-citation>
                    </ref>
                                    <ref id="ref11">
                        <label>11</label>
                        <mixed-citation publication-type="journal">A. Y. Alzahrani, Y. A. Ammar, M. A. Salem, M. Abu‐Elghait, and A. Ragab, &quot;Design, synthesis, molecular modeling, and antimicrobial potential of novel 3‐[(1H‐pyrazol‐3‐yl) imino] indolin‐2‐one derivatives as DNA gyrase inhibitors,&quot; Arch. Pharm., vol. 355, no. 1, p. 2100266, 2022. https://doi.org/10.1002/ardp.202100266</mixed-citation>
                    </ref>
                                    <ref id="ref12">
                        <label>12</label>
                        <mixed-citation publication-type="journal">S. Y. Abbas, A. A. Farag, Y. A. Ammar, A. A. Atrees, A. F. Mohamed, and A. A. El-Henawy, &quot;Synthesis, characterization, and antiviral activity of novel fluorinated isatin derivatives,&quot; Monatshefte für Chemie-Chemical Monthly, vol. 144, no. 11, pp. 1725-1733, 2013. https://doi.org/10.1007/s00706-013-1034-3</mixed-citation>
                    </ref>
                                    <ref id="ref13">
                        <label>13</label>
                        <mixed-citation publication-type="journal">A. Jarrahpour, J. Sheikh, I. El Mounsi, H. Juneja, and T. B. Hadda, &quot;Computational evaluation and experimental in vitro antibacterial, antifungal and antiviral activity of bis-Schiff bases of isatin and its derivatives,&quot; Med. Chem. Res., vol. 22, no. 3, pp. 1203-1211, 2013. https://doi.org/10.1007/s00044-012-0127-6</mixed-citation>
                    </ref>
                                    <ref id="ref14">
                        <label>14</label>
                        <mixed-citation publication-type="journal">Ö. Güzel-Akdemir, A. Akdemir, N. Karalı, and C. T. Supuran, &quot;Discovery of novel isatin-based sulfonamides with potent and selective inhibition of the tumor-associated carbonic anhydrase isoforms IX and XII,&quot; Org. Biomol. Chem., vol. 13, no. 23, pp. 6493-6499, 2015. https://doi.org/10.1039/C5OB00688K</mixed-citation>
                    </ref>
                                    <ref id="ref15">
                        <label>15</label>
                        <mixed-citation publication-type="journal">Y. Kaya, A. Erçağ, Y. Zorlu, Y. Demir, and İ. Gülçin, &quot;New Pd (II) complexes of the bisthiocarbohydrazones derived from isatin and disubstituted salicylaldehydes: Synthesis, characterization, crystal structures and inhibitory properties against some metabolic enzymes,&quot; JBIC Journal of Biological Inorganic Chemistry, vol. 27, no. 2, pp. 271-281, 2022. https://doi.org/10.1007/s00775-022-01932-9</mixed-citation>
                    </ref>
                                    <ref id="ref16">
                        <label>16</label>
                        <mixed-citation publication-type="journal">R. P. Chinnasamy, R. Sundararajan, and S. Govindaraj, &quot;Synthesis, characterization, and analgesic activity of novel schiff base of isatin derivatives,&quot; J. Adv. Pharm. Technol. Res., vol. 1, no. 3, p. 342, 2010. https://doi.org/10.4103/0110-5558.72428</mixed-citation>
                    </ref>
                                    <ref id="ref17">
                        <label>17</label>
                        <mixed-citation publication-type="journal">M. M. Aly, Y. A. Mohamed, K. A. El-Bayouki, W. M. Basyouni, and S. Y. Abbas, &quot;Synthesis of some new 4 (3H)-quinazolinone-2-carboxaldehyde thiosemicarbazones and their metal complexes and a study on their anticonvulsant, analgesic, cytotoxic and antimicrobial activities–Part-1,&quot; Eur. J. Med. Chem., vol. 45, no. 8, pp. 3365-3373, 2010. https://doi.org/10.1016/j.ejmech.2010.04.020</mixed-citation>
                    </ref>
                                    <ref id="ref18">
                        <label>18</label>
                        <mixed-citation publication-type="journal">F. Rizvi, M. Khan, S. Z. A. M. Shah, M. Ali, and H. Siddiqui, &quot;New thiosemicarbazone analogues: synthesis, urease inhibition, kinetics and molecular docking studies,&quot; Phosphorus, Sulfur Silicon Relat. Elem., vol. 199, no. 5, pp. 394-405, 2024. https://doi.org/10.1080/10426507.2024.2354727</mixed-citation>
                    </ref>
                                    <ref id="ref19">
                        <label>19</label>
                        <mixed-citation publication-type="journal">M. Islam et al., &quot;Synthesis and characterization of new thiosemicarbazones, as potent urease inhibitors: In vitro and in silico studies,&quot; Bioorg. Chem., vol. 87, pp. 155-162, 2019. https://doi.org/10.1016/j.bioorg.2019.03.008</mixed-citation>
                    </ref>
                                    <ref id="ref20">
                        <label>20</label>
                        <mixed-citation publication-type="journal">H. Pervez et al., &quot;Synthesis and urease inhibitory properties of some new N4-substituted 5-nitroisatin-3-thiosemicarbazones,&quot; Letters in Drug Design &amp; Discovery, vol. 7, no. 2, pp. 102-108, 2010. https://doi.org/10.2174/157018010790225840</mixed-citation>
                    </ref>
                                    <ref id="ref21">
                        <label>21</label>
                        <mixed-citation publication-type="journal">A. Czylkowska et al., &quot;Thiosemicarbazone-Based Compounds: A Promising Scaffold for Developing Antibacterial, Antioxidant, and Anticancer Therapeutics,&quot; Molecules, vol. 30, no. 1, p. 129, 2024. https://doi.org/10.3390/molecules30010129</mixed-citation>
                    </ref>
                                    <ref id="ref22">
                        <label>22</label>
                        <mixed-citation publication-type="journal">A. Q. Ali, S. G. Teoh, N. E. Eltayeb, M. B. Khadeer Ahamed, A. Abdul Majid, and A. A. Almutaleb, &quot;Synthesis, structure and in vitro anticancer, DNA binding and cleavage activity of palladium (II) complexes based on isatin thiosemicarbazone derivatives,&quot; Appl. Organomet. Chem., vol. 31, no. 12, p. e3813, 2017. https://doi.org/10.1002/aoc.3813</mixed-citation>
                    </ref>
                                    <ref id="ref23">
                        <label>23</label>
                        <mixed-citation publication-type="journal">M. Süleymanoğlu, S. Erdem‐Kuruca, T. Bal‐Demirci, N. Özdemir, B. Ülküseven, and İ. Yaylım, &quot;Synthesis, structural, cytotoxic and pharmacokinetic evaluation of some thiosemicarbazone derivatives,&quot; Journal of Biochemical and Molecular Toxicology, vol. 34, no. 8, p. e22512, 2020. https://doi.org/10.1002/jbt.22512</mixed-citation>
                    </ref>
                                    <ref id="ref24">
                        <label>24</label>
                        <mixed-citation publication-type="journal">W. M. Basyouni, S. Y. Abbas, K. A. El-Bayouki, R. M. Daawod, and M. K. Elawady, &quot;Synthesis and antiviral evaluation of 5-(arylazo) salicylaldehyde thiosemicarbazone derivatives as potent anti-bovine viral diarrhea virus agents,&quot; Synth. Commun., vol. 51, no. 14, pp. 2168-2174, 2021. https://doi.org/10.1080/00397911.2021.1925298</mixed-citation>
                    </ref>
                                    <ref id="ref25">
                        <label>25</label>
                        <mixed-citation publication-type="journal">P. P. Netalkar, S. P. Netalkar, and V. K. Revankar, &quot;Nickel (II) complexes of thiosemicarbazones: synthesis, characterization, X-ray crystallographic studies and in vitro antitubercular and antimicrobial studies,&quot; Transition Met. Chem., vol. 39, pp. 519-526, 2014. https://doi.org/10.1007/s11243-014-9827-8</mixed-citation>
                    </ref>
                                    <ref id="ref26">
                        <label>26</label>
                        <mixed-citation publication-type="journal">H. Govender, C. Mocktar, H. M. Kumalo, and N. A. Koorbanally, &quot;Synthesis, antibacterial activity and docking studies of substituted quinolone thiosemicarbazones,&quot; Phosphorus, Sulfur Silicon Relat. Elem., vol. 194, no. 11, pp. 1074-1081, 2019, doi: 10.1080/10426507.2019.1618298. https://doi.org/10.1080/10426507.2019.1618298</mixed-citation>
                    </ref>
                                    <ref id="ref27">
                        <label>27</label>
                        <mixed-citation publication-type="journal">M. G. Gündüz et al., &quot;S-alkylated thiosemicarbazone derivatives: Synthesis, crystal structure determination, antimicrobial activity evaluation and molecular docking studies,&quot; J. Mol. Struct., vol. 1242, p. 130674, 2021. https://doi.org/10.1016/j.molstruc.2021.130674</mixed-citation>
                    </ref>
                                    <ref id="ref28">
                        <label>28</label>
                        <mixed-citation publication-type="journal">W. Hernández et al., &quot;Novel thiosemicarbazone derivatives from furan-2-carbaldehyde: synthesis, characterization, crystal structures, and antibacterial, antifungal, antioxidant, and antitumor activities,&quot; Journal of Chemistry, vol. 2023, pp. 1-20, 2023. https://doi.org/10.1155/2023/5413236</mixed-citation>
                    </ref>
                                    <ref id="ref29">
                        <label>29</label>
                        <mixed-citation publication-type="journal">M. S. Çavuş, &quot;Synthesis of new 5-iodoisatin derivatives: Predicting antioxidant inhibition activity with DFT studies,&quot; Journal of Molecular Structure, vol. 1323, p. 140826, 2025. https://doi.org/10.1016/j.molstruc.2024.140826</mixed-citation>
                    </ref>
                                    <ref id="ref30">
                        <label>30</label>
                        <mixed-citation publication-type="journal">L. Wang, Z. Kuang, D. Zhang, Y. Gao, M. Ying, and T. Wang, &quot;Reactive oxygen species in immune cells: A new antitumor target,&quot; Biomed. Pharmacother., vol. 133, p. 110978, 2021. https://doi.org/10.1016/j.biopha.2020.110978</mixed-citation>
                    </ref>
                                    <ref id="ref31">
                        <label>31</label>
                        <mixed-citation publication-type="journal">K. Krumova and G. Cosa, &quot;Overview of reactive oxygen species,&quot; Singlet oxygen: applications in biosciences and nanosciences, vol. 1, pp. 1-21, 2016. https://doi.org/10.1039/9781782622208-00001</mixed-citation>
                    </ref>
                                    <ref id="ref32">
                        <label>32</label>
                        <mixed-citation publication-type="journal">J. Robak and E. Marcinkiewicz, &quot;Scavenging of reactive oxygen species as the mechanism of drug action,&quot; Pol. J. Pharmacol., vol. 47, no. 2, pp. 89-98, 1995.</mixed-citation>
                    </ref>
                                    <ref id="ref33">
                        <label>33</label>
                        <mixed-citation publication-type="journal">B. Z. Kurt, I. Gazioglu, N. O. Kandas, and F. Sonmez, &quot;Synthesis, anticholinesterase, antioxidant, and anti‐aflatoxigenic activity of novel coumarin carbamate derivatives,&quot; ChemistrySelect, vol. 3, no. 14, pp. 3978-3983, 2018. https://doi.org/10.1002/slct.201800142</mixed-citation>
                    </ref>
                                    <ref id="ref34">
                        <label>34</label>
                        <mixed-citation publication-type="journal">B. Z. Kurt, I. Gazioglu, F. Sonmez, and M. Kucukislamoglu, &quot;Synthesis, antioxidant and anticholinesterase activities of novel coumarylthiazole derivatives,&quot; Bioorg. Chem., vol. 59, pp. 80-90, 2015. https://doi.org/10.1016/j.bioorg.2015.02.002</mixed-citation>
                    </ref>
                                    <ref id="ref35">
                        <label>35</label>
                        <mixed-citation publication-type="journal">J. Fan, A. Fu, and L. Zhang, &quot;Progress in molecular docking,&quot; Quantitative Biology, vol. 7, 05/08 2019. https://doi.org/10.1007/s40484-019-0172-y</mixed-citation>
                    </ref>
                                    <ref id="ref36">
                        <label>36</label>
                        <mixed-citation publication-type="journal">P. H. M. Torres, A. C. R. Sodero, P. Jofily, and F. P. Silva-Jr, &quot;Key Topics in Molecular Docking for Drug Design,&quot; Int J Mol Sci, vol. 20, no. 18, Sep 15 2019. https://doi.org/10.3390/ijms20184574</mixed-citation>
                    </ref>
                                    <ref id="ref37">
                        <label>37</label>
                        <mixed-citation publication-type="journal">S. Agarwal and R. Mehrotra, &quot;Mini Review_ An overview of Molecular Docking,&quot; JSM Chemistry, vol. 2, p. 1024, 05/23 2016.</mixed-citation>
                    </ref>
                                    <ref id="ref38">
                        <label>38</label>
                        <mixed-citation publication-type="journal">Y. Başar, İ. Demirtaş, S. Yenigün, Y. İpek, T. Özen, and L. Behçet, &quot;Molecular docking, molecular dynamics, MM/PBSA approaches and bioactivity studies of nepetanudoside B isolated from endemic Nepeta aristata,&quot; Journal of Biomolecular Structure and Dynamics, vol. 43, no. 11, pp. 5486-5499, 2025. https://doi.org/10.1080/07391102.2024.2309641</mixed-citation>
                    </ref>
                                    <ref id="ref39">
                        <label>39</label>
                        <mixed-citation publication-type="journal">Y. Basar et al., &quot;Urease inhibitory potency of Chenopodium quinoa seed extract: LC–ESI–MS/MS, GC–MS/MS analysis, biological evaluations, molecular docking, ADMET property, DFT calculation and PASS prediction,&quot; Journal of Food Measurement and Characterization, pp. 1-22, 2025. https://doi.org/10.1007/s11694-025-03288-5</mixed-citation>
                    </ref>
                                    <ref id="ref40">
                        <label>40</label>
                        <mixed-citation publication-type="journal">M. Gok et al., &quot;Bioactive Apigenin‐7‐O‐β‐Glucoside and Rosmarinic Acid Molecules From Two Nepeta Species: Bioactivity‐Guided Isolation, In Vitro Evaluations, Pharmacokinetic and In Silico Approaches as Metabolic Enzyme Inhibition Agents,&quot; Phytochemical Analysis, vol. 36, pp. 1677-1694, 2025. https://doi.org/10.1002/pca.3536</mixed-citation>
                    </ref>
                                    <ref id="ref41">
                        <label>41</label>
                        <mixed-citation publication-type="journal">I.-J. Kang et al., &quot;Isatin-β-thiosemicarbazones as potent herpes simplex virus inhibitors,&quot; Bioorg. Med. Chem. Lett., vol. 21, no. 7, pp. 1948-1952, 2011. https://doi.org/10.1016/j.bmcl.2011.02.037</mixed-citation>
                    </ref>
                                    <ref id="ref42">
                        <label>42</label>
                        <mixed-citation publication-type="journal">M. S. Blois, &quot;Antioxidant determinations by the use of a stable free radical,&quot; Nature, vol. 181, no. 4617, pp. 1199-1200, 1958. https://doi.org/10.1038/1811199a0</mixed-citation>
                    </ref>
                                    <ref id="ref43">
                        <label>43</label>
                        <mixed-citation publication-type="journal">S. Göycıncık and H. Danahaliloğlu, &quot;Antioxidant and Antibacterial Activities of Salen-type Schiﬀ Base and Metal Complexes,&quot; Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, vol. 12, no. 2, pp. 329-336, 2023. https://doi.org/10.17798/bitlisfen.1185118</mixed-citation>
                    </ref>
                                    <ref id="ref44">
                        <label>44</label>
                        <mixed-citation publication-type="journal">S. Yenigun, B. Yunus, I. Yasar, B. Lutfi, D. Ibrahim, and T. and Ozen, &quot;DNA protection, molecular docking, molecular dynamic, enzyme inhibition, and kinetics studies of apigenin isolated from Nepeta baytopii Hedge &amp; Lamond by bioactivity-guided fractionation,&quot; Journal of Biomolecular Structure and Dynamics, pp. 1-12, 2024. https://doi.org/10.1080/07391102.2024.2442753</mixed-citation>
                    </ref>
                                    <ref id="ref45">
                        <label>45</label>
                        <mixed-citation publication-type="journal">X.-Y. Meng, H.-X. Zhang, M. Mezei, and M. Cui, &quot;Molecular docking: a powerful approach for structure-based drug discovery,&quot; Current computer-aided drug design, vol. 7, no. 2, pp. 146-157, 2011. https://doi.org/10.2174/157340911795677602</mixed-citation>
                    </ref>
                                    <ref id="ref46">
                        <label>46</label>
                        <mixed-citation publication-type="journal">Y. Başar, S. Yenigün, M. H. Alma, İ. Demirtas, and T. Ozen, &quot;Fruit extracts of Rosa canina L. and Rosa pimpinellifolia L.: Phytochemical profiles, in vitro antioxidant, anti-inflammatory, xanthine oxidase inhibitory effects, and in silico molecular dynamics studies,&quot; Kahramanmaraş Sütçü İmam Üniversitesi Tarım ve Doğa Dergisi, vol. 28, no. 3, pp. 636-649, 2025. https://doi.org/10.18016/ksutarimdoga.vi.1639294</mixed-citation>
                    </ref>
                                    <ref id="ref47">
                        <label>47</label>
                        <mixed-citation publication-type="journal">D. S. BIOVIA, &quot;BIOVIA discovery studio visualizer,&quot; Software version, vol. 20, p. 779, 2017.</mixed-citation>
                    </ref>
                                    <ref id="ref48">
                        <label>48</label>
                        <mixed-citation publication-type="journal">E. I. Edache, A. Uzairu, P. A. Mamza, and G. A. Shallangwa, &quot;Structure-based simulated scanning of rheumatoid arthritis inhibitors: 2D-QSAR, 3D-QSAR, docking, molecular dynamics simulation, and lipophilicity indices calculation,&quot; Scientific African, vol. 15, p. e01088, 2022. https://doi.org/10.1016/j.sciaf.2021.e01088</mixed-citation>
                    </ref>
                                    <ref id="ref49">
                        <label>49</label>
                        <mixed-citation publication-type="journal">I. H. P. Vieira, E. B. Botelho, T. J. de Souza Gomes, R. Kist, R. A. Caceres, and F. B. Zanchi, &quot;Visual dynamics: a WEB application for molecular dynamics simulation using GROMACS,&quot; BMC bioinformatics, vol. 24, no. 1, p. 107, 2023. https://doi.org/10.1186/s12859-023-05234-y</mixed-citation>
                    </ref>
                                    <ref id="ref50">
                        <label>50</label>
                        <mixed-citation publication-type="journal">S. Jo, T. Kim, V. G. Iyer, and W. Im, &quot;CHARMM‐GUI: a web‐based graphical user interface for CHARMM,&quot; Journal of computational chemistry, vol. 29, no. 11, pp. 1859-1865, 2008. https://doi.org/10.1002/jcc.20945</mixed-citation>
                    </ref>
                                    <ref id="ref51">
                        <label>51</label>
                        <mixed-citation publication-type="journal">H. Oviedo, &quot;Implicit steepest descent algorithm for optimization with orthogonality constraints,&quot; Optimization Letters, vol. 16, no. 6, pp. 1773-1797, 2022. https://doi.org/10.1007/s11590-021-01801-5</mixed-citation>
                    </ref>
                                    <ref id="ref52">
                        <label>52</label>
                        <mixed-citation publication-type="journal">Y. Maruyama, R. Igarashi, Y. Ushiku, and A. Mitsutake, &quot;Analysis of protein folding simulation with moving root mean square deviation,&quot; Journal of Chemical Information and Modeling, vol. 63, no. 5, pp. 1529-1541, 2023. https://doi.org/10.1021/acs.jcim.2c01444</mixed-citation>
                    </ref>
                                    <ref id="ref53">
                        <label>53</label>
                        <mixed-citation publication-type="journal">Y. Basar et al., &quot;Urease inhibitory potency of Chenopodium quinoa seed extract: LC–ESI–MS/MS, GC–MS/MS analysis, biological evaluations, molecular docking, ADMET property, DFT calculation and PASS prediction,&quot; Journal of Food Measurement and Characterization, 2025/06/24 2025. https://doi.org/10.1007/s11694-025-03288-5</mixed-citation>
                    </ref>
                                    <ref id="ref54">
                        <label>54</label>
                        <mixed-citation publication-type="journal">S. S. Gokcimen, T. Ozen, I. Demirtas, S. Marah, F. Gul, and L. Behcet, &quot;Chemical profile, biological potential, molecular docking, molecular dynamics, and ADMET approaches of essential oils from extracted endemic Prangos aricakensis leaf and stem,&quot; Fitoterapia, p. 106391, 2025. https://doi.org/10.1016/j.fitote.2025.106391</mixed-citation>
                    </ref>
                                    <ref id="ref55">
                        <label>55</label>
                        <mixed-citation publication-type="journal">T. Ozen, M. Demir, S. Marah, and H. Korkmaz, &quot;In Vitro and In Silico Assessment of Bioactivity Potencies With Components of Aristolochia bodamae Dingler Extracts From Turkey,&quot; ChemistrySelect, vol. 9, no. 43, p. e202403703, 2024. https://doi.org/10.1002/slct.202403703</mixed-citation>
                    </ref>
                                    <ref id="ref56">
                        <label>56</label>
                        <mixed-citation publication-type="journal">S. A. Abdullah, M. J. Mohammed, E. M. Raoof, S. Marah, and T. Ozen, &quot;Synthesis and characterization of novel imidazole derivatives and their metal complexes Cu (II) and Pd (II) as breast anticancer: In vitro approach coupled with DFT, molecular dynamics, and molecular docking studies,&quot; J. Mol. Struct., p. 143705, 2025. https://doi.org/10.1016/j.molstruc.2025.143705</mixed-citation>
                    </ref>
                                    <ref id="ref57">
                        <label>57</label>
                        <mixed-citation publication-type="journal">S. Marah, Y. Ipek, F. Gul, I. Demirtas, L. Behcet, and T. Ozen, &quot;Phytochemical profiles, bioactivities, and molecular docking and molecular dynamics approaches of endemic Campanula baskilensis Behçet (campanulaceae),&quot; Journal of the Indian Chemical Society, vol. 101, no. 11, p. 101358, 2024. https://doi.org/10.1016/j.jics.2024.101358</mixed-citation>
                    </ref>
                                    <ref id="ref58">
                        <label>58</label>
                        <mixed-citation publication-type="journal">S. Marah, Y. İpek, T. Ozen, İ. Demirtas, and L. Behcet, &quot;Bioactivity-guided isolation of inositol as acetylcholinesterase inhibitory from endemic Campanula baskilensis Behcet: In vitro bioactivity, PCA analysis, and silico supporting studies,&quot; Kahramanmaraş Sütçü İmam Üniversitesi Tarım ve Doğa Dergisi, vol. 28, no. 3, pp. 717-735, 2025. https://doi.org/10.18016/ksutarimdoga.vi.1632935</mixed-citation>
                    </ref>
                                    <ref id="ref59">
                        <label>59</label>
                        <mixed-citation publication-type="journal">R. Kumari, R. Kumar, and A. Lynn, &quot;g_mmpbsa--a GROMACS tool for high-throughput MM-PBSA calculations,&quot; J Chem Inf Model, vol. 54, no. 7, pp. 1951-62, Jul 28 2014. https://doi.org/10.1021/ci500020m</mixed-citation>
                    </ref>
                                    <ref id="ref60">
                        <label>60</label>
                        <mixed-citation publication-type="journal">H. Muğlu, B. Z. Kurt, F. Sönmez, E. Güzel, M. S. Çavuş, and H. Yakan, &quot;Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis (thio/carbohydrazone) derivatives,&quot; J. Phys. Chem. Solids, p. 110618, 2022. https://doi.org/10.1016/j.jpcs.2022.110618</mixed-citation>
                    </ref>
                                    <ref id="ref61">
                        <label>61</label>
                        <mixed-citation publication-type="journal">H. Muğlu, H. Yakan, and T. K. Bakır, &quot;Synthesis, spectroscopic studies, and antioxidant activities of novel thio/carbohydrazones and bis-isatin derivatives from terephthalaldehyde,&quot; Turk. J. Chem., vol. 44, no. 2, pp. 237-248, 2020. https://doi.org/10.3906/kim-1910-13</mixed-citation>
                    </ref>
                                    <ref id="ref62">
                        <label>62</label>
                        <mixed-citation publication-type="journal">M. S. Çavuş, H. Yakan, H. Muğlu, and T. Bakır, &quot;Novel carbohydrazones including 5-substituted isatin: Synthesis, characterization, and quantum-chemical studies on the relationship between electronic and antioxidant properties,&quot; J. Phys. Chem. Solids, vol. 140, p. 109362, 2020. https://doi.org/10.1016/j.jpcs.2020.109362</mixed-citation>
                    </ref>
                                    <ref id="ref63">
                        <label>63</label>
                        <mixed-citation publication-type="journal">I. Fleming and D. Williams, Spectroscopic methods in organic chemistry, Seventh Edition ed. Switzerland: Springer Nature, 2020. https://doi.org/10.1007/978-3-030-18252-6</mixed-citation>
                    </ref>
                                    <ref id="ref64">
                        <label>64</label>
                        <mixed-citation publication-type="journal">H. Muğlu, H. Yakan, A. G. A. Misbah, M. S. Çavuş, and T. K. Bakır, &quot;Synthesis, structure characterization and quantum chemical study on relationship between structure and antioxidant properties of novel Schiff bases bearing (thio)/carbohydrazones,&quot; Res. Chem. Intermed., vol. 47, no. 12, pp. 4985-5005, 2021. https://doi.org/10.1007/s11164-021-04576-7</mixed-citation>
                    </ref>
                                    <ref id="ref65">
                        <label>65</label>
                        <mixed-citation publication-type="journal">F. Shahidi, &quot;Antioxidants: Principles and applications,&quot; in Handbook of antioxidants for food preservation, Elsevier, 2015, pp. 1-14. https://doi.org/10.1016/B978-1-78242-089-7.00001-4</mixed-citation>
                    </ref>
                                    <ref id="ref66">
                        <label>66</label>
                        <mixed-citation publication-type="journal">A. Božić et al., &quot;Synthesis, antioxidant and antimicrobial activity of carbohydrazones,&quot; J. Serb. Chem. Soc., vol. 82, no. 5, pp. 495-508, 2017. https://doi.org/10.2298/JSC161220045B</mixed-citation>
                    </ref>
                                    <ref id="ref67">
                        <label>67</label>
                        <mixed-citation publication-type="journal">H. Muğlu, &quot;Synthesis, characterization, and antioxidant activity of some new N4-arylsubstituted-5-methoxyisatin-β-thiosemicarbazone derivatives,&quot; Res. Chem. Intermed., vol. 46, no. 4, pp. 2083-2098, 2020. https://doi.org/10.1007/s11164-020-04079-x</mixed-citation>
                    </ref>
                                    <ref id="ref68">
                        <label>68</label>
                        <mixed-citation publication-type="journal">H. Yakan, &quot;Preparation, structure elucidation, and antioxidant activity of new bis (thiosemicarbazone) derivatives,&quot; Turk. J. Chem., vol. 44, no. 4, pp. 1085-1099, 2020. https://doi.org/10.3906/kim-2002-76</mixed-citation>
                    </ref>
                            </ref-list>
                    </back>
    </article>
