In silico docking studies of bioactive compounds in chloroform extract of Annona muricata leaves against human androgen receptor

Abstract

It has become a major challenge for clinicians and research scientists to control or treat prostate inflammation due to drug resistance  being commonly observed. Crude extracts from medicinal plants could serve as an alternative source for resistance-modifying agents  because they contain numerous diverse secondary metabolites. It has been claimed that Anonna muricata possess anti-inflammatory,  antioxidant, anticancer and antibacterial activities. However, little is still known about the bioactive compounds responsible for this  activity. In this study, the plant`s bioactive compounds were extracted using chloroform and analyzed with Gas Chromatography-Mass  Spectrometry (GC–MS). The drug likeness and ADME predictions were done with Swissadme webserver, while the molecular docking  against human androgen receptor was done using Auto dock Vina. The docking results showed that the binding energy and interactions  of 9,12-Octadecadienoic acid (Z,Z)- (-6.7kcal/mol); 1,2-Benzenedicarboxylic acid, butyl octyl ester (-6.1) and 8-Hexadecenal, 14-methyl-, (Z)-  (6.1kcal/mol) ) were close to the control drug enzalutamide (-7.6 kcal/mol) and the protein native ligand methyltrienolone (-7.4kcal/mol).  More so, these compounds showed drug likeness by obeying the limpiski rule qualifying them to be good drug candidate for  control or treatment of prostate inflammations.