Molecular Docking of Some Novel Quinoline Derivatives as Potent Inhibitors of Human Breast Cancer Cell Line

Abstract

Breast Cancer is one of the major universal health problems affecting more than one million cases per year. Incidence of breast cancer would be seriously increased by inefficacy of the existing available drugs; therefore, designing novel drugs is almost a crucial issue for medication of breast cancer. In this work, some novel synthesized derivatives of quinoline were examined against human breast cancer cell line (MCF-7) through performing structural optimizations and molecular docking simulations to evaluate the binding affinity against topoisomerase (ii) (Topo2????) receptor target. Indeed, first-hand information for the design of novel and potent drugs for medication of breast cancer compounds were provided here. Molecular docking processes were carried out with the help of AutoDock-Vina of PyRx and Discovery Studio software programs. Evaluated binding scores indicated that ligand number 29 could work properly with the lowest binding energy value of -10.4 kcal/mol among 31 investigated ligands. Furthermore, this ligand showed higher binding affinity and bonding strength to the pocket of receptor target (Topo2????) in comparison with the hypothetical Doxorubicin reference drug with binding energy of -6.9 kcal/mol. The provided results of this work could be useful for those researchers working on designing novel medication protocols for breast cancer specially based on quinoline derivatives.