Molecular docking simulation of Anticancer properties of Cisplatin as an ovarian cancer inhibitor

Cisplatin is a platinum coordination complex (cis-[Pt(NH۳)۲Cl۲]), classified as an alkylatingagent, and is a well-known chemotherapeutic drug [۱]. It was used for the treatment of numerous humancancers, such as ovarian cancer [۲]. FAK, a protein tyrosine kinase, plays a crucial role in regulatingcellular functions such as adhesion, motility, proliferation, and survival in different cell types, includingits activation and overexpression in advanced cancers, making it a promising target for cancer treatment[۳]. This study aimed to delineate the binding affinity of Cisplatin as FAK in ovarian cancer inhibitorsusing AutoDock۴ software. The crystal structure data of Cisplatin N, N-dimethylformamide solvate wasobtained from the RCSB site (PDB: ۱DDP). The present study used AutoDock ۴, Discovery Studiovisualizer, MGLTools, and PyMOL software for molecular docking and visualization. Thecrystallographic structure of FAK (PDB: ۱MP۸) was used from the RCSB protein data bank. Thebinding pocket has a volume of ۶۸۷.۷۲۱ A۳ and a surface area of ۵۸۶.۳۷۲ A۲, as calculated by theCASTp database. The binding free energy of the studied compound in the best conformation ΔGbind(kcal/mol) was -۵.۷۸. The amino acids involved in the connection site with the studied compound havethree residues, including GLN۶۸۶, GLU۶۸۲, and GLU۶۸۳, which form three hydrogen bonds in theinteraction with the receptor. The findings of this study demonstrated that the bonding of Cisplatin tothe FAK protein resulted in a reduction in protein activity. Consequently, Cisplatin exhibits potentpotential as a chemotherapeutic agent for the treatment of ovarian cancer.

کلیدواژه ها:

Molecular docking ، Cisplatin ، Ovarian Cancer ، FAK