Anti-Bladder Cancer and Anti-Alzheimer Properties of Bavachin and Bavachinin as Natural Compounds with Molecular Docking and Dynamic Studies: In Vitro and in Silico Studies

Naturally occurring substances are crucial for both the treatment and prevention of many types of cancer. Currently in therapeutic usage are over 100 naturally occurring chemicals derived from plants and animals. The symptomatic management of Alzheimer’s Disease (AD) has been authorized for cholinesterase inhibitors (ChEIs). The Food and Drug Administration originally authorized tacrine as a ChEI for the therapy of AD. Using a molecular docking approach, the chemical activity of bavachin and bavachinin against acetylcholinesterase and butyrylcholinesterase was examined. In this investigation, the enzymes acetylcholinesterase and butyrylcholinesterase were inhibited by bavachin and bavachinin molecules with excellent to good IC50 values of 45.92, and 31.16 µM for bavachin and 41.06 and 24.51 µM for bavachinin. The compounds’ anti-cancer properties were assessed using the T24, RT-4, TCCSUP, UM-UC-3, and HT-1376 cell lines. The chemical actions of bavachin and bavachinin on one or more expressed surface receptor proteins (EGFR, CD44, CD47, FYL Peptide Receptor 1, corticotropin-releasing hormone receptor 1) in the aforementioned cell lines were determined by the use of molecular modeling calculations. The outcomes provided insight into potential interactions and their atomic-level characteristics. The chemicals have a considerable binding affinity to the proteins and enzymes, as indicated by the docking scores and molecular dynamics.