Physicochemical investigation and molecular docking analysis of Maha yogaraj Guggulu tablet and virtual screening of its major bioactive compound

Abstract

Guggulsterone plays a significant role in cholesterol-lowering by inhibiting Farnesoid X Receptor. The present study aims to identify the isomers of Guggulsterone with high binding affinity and good binding interaction with targeted protein and positive control atorvastatin. The pharmacokinetic parameters of Guggulsterone isomers were estimated from P.K.C.S.M. online server, and molecular docking analysis was performed from Autodock V.® 4.2.6 Program. From the computer-aided drug designing, we have confirmed that guggulsterone isomers are inhibitors of the CYP3A4 enzyme and hepatotoxic. Guggulsterone isomer showed a stronger binding affinity when compared with atorvastatin. The docking score for Guggulsterone was −9.28 kcal/mol, E-Guggulsterone −9.56 kcal/mol, Z-Guggulsterone −9.79 kcal/mol, M-Guggulsterone −9.45 kcal/mol, and positive control atorvastatin −8.26 kcal/mol. The present study revealed that the isomers of Guggulsterone have high binding affinity and good binding interaction with targeted proteins.