Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base
Öz
(Z)-3-((1-(5-Amino-1,3,4-Thiadiazol-2-yl)-2-Phenylethyl)İmino)-5-nitroindolin-2-one Schiff Base compound (ATSB) have lately gained popularity, so the concept that these compounds should be researched has been highlighted. ATSB molecule, a unique Schiff base complex, was selected for molecular modeling research for publication in the literature. Initially, dependent density functional theory (DFT) computations were performed on ATSB molecule (geometry optimization, HOMO-LUMO, MEPS maps, dipole moment calculations, NBO analysis, and Mulliken Atomic Charges). Additionally, ADME analyzes have been carried out for the ATSB molecule and the color regions are given separately. Schiff bases have been shown to have an important role in antibacterial and antituberculosis medication illness and drug repair. Finally, in our investigation, molecular docking analysis ments were performed individually for ATSB molecule with two distinct enzymes (5V3X and 5V3Y), docking scores and receptor models have been given.
Anahtar Kelimeler
Molecular Docking, DFT, MEP, NBO, ADME
Kaynakça
- Bagayoko, D. (2014). Understanding density functional theory (DFT) and completing it in practice. AIP Advances, 4(12).
- Bağlan, M., Gören, K., & Çakmak, İ. (2022). Theoretical Investigation of 1H and 13C NMR Spectra of Diethanol Amine Dithiocarbamate RAFT Agent [Dietanol Amin Ditiyokarbamat RAFT Ajanının 1H ve 13C NMR Spektrumlarının Teorik İncelenmesi]. Journal of the Institute of Science and Technology, 12(3), 1677-1689.
- Bağlan, M., Gören, K., & Yildiko, Ü. (2023a). DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule. Hittite Journal of Science and Engineering, 10(1), 11-19.
- Bağlan, M., Gören, K., & Yildiko, Ü. (2023b). HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule. International Journal of Chemistry and Technology, 7(1), 38-47.
- Bağlan, M., Yildiko, Ü., & Gören, K. (2022). Computational Investigation of trihydroxy-3,7-dimethoxy;-O-biflavone from Flavonoids Using DFT Calculations and Molecular Docking. Adıyaman University Journal of Science, 12(2), 283-298.
- Bağlan, M., Yildiko, Ü., & Gören, K. (2023). DFT Calculatıons and Molecular Dockıng Study in 6-(2”-Pyrrolıdınone-5”-Yl)-(-) Epıcatechın Molecule from Flavonoıds [Flavonoİdlerden 6-(2”-pyrolİdİnone-5”-yl)-(-)epİcatechİn molekÜlÜnde dft hesaplamalari ve molekÜler yerleŞtİrme ÇaliŞmasi]. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, 11(1), 43-55.
- Bhuiyan, M. D. H., Ashraf, M., Teshome, A., Gainsford, G. J., Kay, A. J., Asselberghs, I., & Clays, K. (2011). Synthesis, linear & non linear optical (NLO) properties of some indoline based chromophores. Dyes and Pigments, 89(2), 177-187.
- Cordes, E. H., & Jencks, W. P. (1962). On the Mechanism of Schiff Base Formation and Hydrolysis. Journal of the American Chemical Society, 84(5), 832-837.
- da Silva, C. M., da Silva, D. L., Modolo, L. V., Alves, R. B., de Resende, M. A., Martins, C. V. B., & de Fátima, Â. (2011). Schiff bases: A short review of their antimicrobial activities. Journal of Advanced Research, 2(1), 1-8.
- Demir, P., & Akman, F. (2017). Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of PU and PCL grafted onto PEMA-co-PHEMA with DFT quantum chemical calculations. Journal of Molecular Structure, 1134, 404-415.
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