Molecular Docking Analysis Of N-[2-(3-Methylthio(1,2,4-Thiadiazol-5-Ylthio))Acetyl] Benzamide Molecule With Integrin And DNA
Öz
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.
Anahtar Kelimeler
Benzamide Molecule, Target Protein Integrin, Molecular Docking, DNA, Anticancer
Destekleyen Kurum
IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES
Kaynakça
- [1] Dikshith, T. S. S. (2013). Hazardous chemicals: safety management and global regulations. CRC press.
- [2] Vincoli, J. W. (1996). Risk management for hazardous chemicals (Vol. 1). CRC Press.
- [3] Penfold, B. R., & White, J. C. (1959). The crystal and molecular structure of benzamide. Acta Crystallographica, 12(2), 130-135.
- [4] Huc, I. (2004). Aromatic oligoamide foldamers. European Journal of Organic Chemistry, 2004(1), 17-29.
- [5] Kwolek, S. L., Morgan, P. W., Schaefgen, J. R., & Gulrich, L. W. (1977). Synthesis, anisotropic solutions, and fibers of poly (1, 4-benzamide). Macromolecules, 10(6), 1390-1396.
- [6] Abe, Y. (2012). Polymer Science: A Comprehensive Reference, Lyotropic Polycondensation including Fibers, 469–495. doi:10.1016/B978-0-444-53349-4.00150-3.
- [7] Asif, M. (2016). Pharmacological potential of benzamide analogues and their uses in medicinal chemistry. Modern Chemistry & Applications, 4(4), 1000194.
- [8] Kreinin, A., Novitski, D., & Weizman, A. (2006). Amisulpride treatment of clozapine-induced hypersalivation in schizophrenia patients: a randomized, double-blind, placebo-controlled cross-over study. International clinical psychopharmacology, 21(2), 99-103.
- [9] Ovdiichuk, O. (2016). New Variety of Pyridine and Pyrazine-Based Arginine Mimics: Synthesis, Structural Study and Preliminary Biological Evaluation (Doctoral dissertation, Université de Lorraine).
- [10] Rouanet, J., Quintana, M., Auzeloux, P., Cachin, F., & Degoul, F. (2021). Benzamide derivative radiotracers targeting melanin for melanoma imaging and therapy: Preclinical/clinical development and combination with other treatments. Pharmacology & Therapeutics, 107829.
