@article{article_1004472, title={Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA}, journal={Open Journal of Nano}, volume={6}, pages={19–27}, year={2021}, author={Demirag, A. Demet and Çelik, Sefa and Özen, Doğan and Özel, Ayşen and Akyüz, Sevim}, keywords={Benzamide Molecule, Target Protein Integrin, Molecular Docking, DNA, Anticancer}, abstract={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.}, number={2}, publisher={Mustafa CAN}, organization={IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES}