Molecular Dynamics Simulations on Quercetin-3-(6-Malonylglucoside) FromMorus AlbaShows Optimal Inhibition of Bcl-2 with Favorable Anti-Tumor Activities

Abstract

AbstractThe target of most cancer chemotherapeutic agents is to drive cancer cells toward death. A fine balance between anti-apoptotic and pro-apoptotic proteins is needed to maintain cellular homeostasis. Any shift favoring the pro-apoptotic ones is needed to drive cellular death in cancer chemotherapy. However, anti-apoptotic proteins such as Bcl-2 and Bcl-xL bind with pro-apoptotic proteins to hinder apoptosis mechanisms. Overexpression of these anti-apoptotic proteins lead to several cancers by preventing apoptosis. In this study, molecular docking, ADMET predictions, and molecular dynamics simulations were performed for the identification of potent inhibitors of anti-apoptotic Bcl-2 with compounds ofMorus alba.Our study discovered that Quercetin-3-(6-Malonylglucoside) and Epigallocatechin gallate recorded excellent binding affinity with Bcl-2. Therefore, we conclude that compounds ofMorus albashould be subjected to further experimental studies (in vitroandin vivo)in order to confirm the findings that they could be used as better options in cancer chemotherapy.