N-[2-(3-Metiltiyo(1,2,4-tiyadiazol-5-yltiyo))asetil]benzamid molekülünün (C12H11N3O2S3) en kararlı yapısı yarı deneysel AM1 hesaplamaları kullanılarak konformasyon analizi ile belirlenmiştir. Elde edilen en kararlı konformasyon, moleküler kenetlenme analizinde N-[2-(3-Metiltiyo(1,2,4-tiyadiazol-5-yltiyo))asetil]benzamid molekülünün başlangıç verisi olarak kullanılmıştır. Bu molekülün DNA ve hedef protein α5β1 integrini ile yapılan moleküler kenetlenme çalışmaları sonucunda bağlanma afiniteleri sırasıyla ΔG = -7.4 ve -7.7 kcal/mol olarak bulunmuştur. Antikanser çalışmalarda önemli rol oynayan hedef protein integrin ve DNA'nın bağlanma bölgeleri ve ligand-integrin ve ligand-DNA komplekslerinin etkileşimleri belirlenmiştir. İncelenen molekülün hedef moleküllerdeki 3D kenetlenmiş yapıları ve ligand reseptör komplekslerinin etkileşime giren grupları hesaplanmış ve şekillerde gösterilmiştir.
The most stable structure of the N-[2-(3-Methylthio(1,2,4-thiadiazol-5-ylthio))acetyl] benzamide molecule (C12H11N3O2S3) have been determined by conformational analyses using semi-experimental AM1 calculations. The obtained most stable conformation has been used as the initial data of N-[2-(3-Methylthio(1,2,4-thiadiazol-5-ylthio))acetyl] benzamide in molecular docking analysis. Molecular docking studies of the title molecule with DNA and target protein α5β1 integrin revealed the binding affinities as ΔG = -7.4 and -7.7 kcal/mol, respectively. The binding sites of the target protein integrin and DNA and the interactions of the ligand-integrin and ligand-DNA complexes have been determined, which play an important role in anticancer studies. The 3D docked structures of the investigated molecule in target molecules and the interacted groups of ligand receptor complexes were calculated and shown in figures.
Primary Language | English |
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Subjects | Engineering |
Journal Section | Research Article |
Authors |
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Supporting Institution | IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES |
Publication Date | December 31, 2021 |
Published in Issue | Year 2021, Volume 6, Issue 2 |
Bibtex | @research article { ojn1004472, journal = {Open Journal of Nano}, eissn = {2147-0081}, address = {Sakarya Üniversitesi Fatih Mah. Eşit Sok. No:7/A -11 54580 - Arifiye / SAKARYA}, publisher = {Mustafa CAN}, year = {2021}, volume = {6}, number = {2}, pages = {19 - 27}, title = {Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA}, key = {cite}, author = {Demirag, A. Demet and Çelik, Sefa and Özen, Doğan and Özel, Ayşen and Akyüz, Sevim} } |
APA | Demirag, A. D. , Çelik, S. , Özen, D. , Özel, A. & Akyüz, S. (2021). Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA . Open Journal of Nano , 6 (2) , 19-27 . Retrieved from https://dergipark.org.tr/en/pub/ojn/issue/65078/1004472 |
MLA | Demirag, A. D. , Çelik, S. , Özen, D. , Özel, A. , Akyüz, S. "Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA" . Open Journal of Nano 6 (2021 ): 19-27 <https://dergipark.org.tr/en/pub/ojn/issue/65078/1004472> |
Chicago | Demirag, A. D. , Çelik, S. , Özen, D. , Özel, A. , Akyüz, S. "Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA". Open Journal of Nano 6 (2021 ): 19-27 |
RIS | TY - JOUR T1 - Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA AU - A. DemetDemirag, SefaÇelik, DoğanÖzen, AyşenÖzel, SevimAkyüz Y1 - 2021 PY - 2021 N1 - DO - T2 - Open Journal of Nano JF - Journal JO - JOR SP - 19 EP - 27 VL - 6 IS - 2 SN - -2147-0081 M3 - UR - Y2 - 2021 ER - |
EndNote | %0 Open Journal of Nano Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA %A A. Demet Demirag , Sefa Çelik , Doğan Özen , Ayşen Özel , Sevim Akyüz %T Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA %D 2021 %J Open Journal of Nano %P -2147-0081 %V 6 %N 2 %R %U |
ISNAD | Demirag, A. Demet , Çelik, Sefa , Özen, Doğan , Özel, Ayşen , Akyüz, Sevim . "Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA". Open Journal of Nano 6 / 2 (December 2021): 19-27 . |
AMA | Demirag A. D. , Çelik S. , Özen D. , Özel A. , Akyüz S. Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA. ojn. 2021; 6(2): 19-27. |
Vancouver | Demirag A. D. , Çelik S. , Özen D. , Özel A. , Akyüz S. Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA. Open Journal of Nano. 2021; 6(2): 19-27. |
IEEE | A. D. Demirag , S. Çelik , D. Özen , A. Özel and S. Akyüz , "Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA", Open Journal of Nano, vol. 6, no. 2, pp. 19-27, Dec. 2021 |
ISSN: 2147-0081
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