Molecular Dynamics Simulations on Quercetin-3-(6-Malonylglucoside) From Morus alba Shows Optimal Inhibition of Bcl-2 with Favorable Anti-Tumor Activities.

The 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 of Morus alba. Our study discovered that Quercetin-3-(6-Malonylglucoside) and Epigallocatechin gallate recorded excellent binding affinity with Bcl-2. Therefore, we conclude that compounds of Morus alba should be subjected to further experimental studies (in vitro and in vivo) in order to confirm the findings that they could be used as better options in cancer chemotherapy.