In-Vitro and In-Silico Anti-inflammatory Activity of Lupeol Isolated from Crateva adansonii and Its Hidden Molecular Mechanism

Abstract

The aim of the present study is to reveal the possible mechanism of anti-inflammatory activity of Crateva adansonii leaf extract to claim folkoric use of the plant in inflammation disease conditions. Isolation of chloroform leaf extract fraction (CEF) containing anti-inflammatory marker compound of the plant lupeol is done through column chromatography procedure, which is further confirmed by HPLC analysis with standard lupeol compound. The isolated marker compound lupeol from CEF shows significant in vitro anti-inflammatory effect compared to methanolic and chloroform leaf extracts (ME & CE) of the plant Crateva adansonii and reference standard indomethacin. Further in silico screening of lupeol and indomethacin against five crucial inflammatory molecular targets such as COX-2 (PDB ID: 4COX), MPO (PDB ID: 3ZS0), IL1β (PDBID: 1T4Q), IL6 (PDBID: 19PM) and TNFα (PDBID: 2AZ5) was done using autodock tool. Maximal binding affinity (− 11.6, − 9.0, − 9.9, − 7.5, − 9.0 kcal/mol) was exhibited by lupeol against all five targets of inflammation COX-2, MPO, TNFα, IL1β & IL6 respectively. In vitro and in silico modeling confirms the anti-inflammatory efficiency of lupeol and also unveils the hidden molecular mechanisms of folkoric use of Crateva adansonii plant in inflammatory disease conditions.