EXPLORING THE ANTI-CANCER POTENTIAL OF PHYTOCHEMICALS FROM SPECIFIC PLANTS: EXAMINING AND VALIDATING THROUGH MOLECULAR DOCKING AND MD SIMULATIONS

Abstract

Worldwide, cancer is the leading cause of death. Anti-cancer medications frequently induce side effects and multidrug resistance (MDR), which continues to be a key obstacle to effective cancer therapy. Essential nutrients and functionally bioactive substances can both be found in abundance in plants. The phytochemical components have great promise for treating both plant and human ailments. This study is designed to conduct an in-silico analysis on phytochemicals derived from Combretaceae family plants for targeting the proteins 4UWH, 5LWM, and 6P3D. The Combretaceae family has demonstrated pharmacological benefits such as anti-leishmanial, cytotoxic, antibacterial, antidiabetic, antiprotozoal, anticancer, and antifungal qualities. To conduct experiments with the natural phytochemicals against the proteins, computerized tools, online servers, and online databases were used. 196 natural compounds were used for virtual screening out of the top 5 best-docked compounds selected based on their binding energy. The best-selected phytochemicals possessed potential results in 10ns molecular dynamic simulation. So, it is convincible based on in-silico research this selected phytochemical has the potential to serve as a promising lead compound against cancer.