Statins mimic and free radical scavenging potential of phytoconstituents of methanolic pod extract of Prosopis cineraria (L.) Druce

The current study aimed to investigate statin (HMG-CoA reductase inhibitor) mimic and free radical scavenging potential of phytoconstituents of the methanolic extract of Prosopis cineraria pod by in vitro, in silico, and in vivo assessments. The phytoconstituents of the chosen extract were screened out by using the LCMS and GCMS analyses. The in vitro assessment of the extract shown 78.3% (IC 50 1.7786 μg/ml) inhibition of HMG-CoA reductase as compared with pravastatin (positive control). The administration of the extract made considerable ( P ≤ 0.001) improvements in lipid profile, atherogenic indices and oxidative stress. The in silico studies of molecular docking revealed significant binding energy of key identified compounds obtained in test extracts, i.e., cinnerin C, prosogerin A, prosogerin B, prosopine, spicegrin, quercetin, alpha- d -mannofuranoside, methyl, undecanoic acid and l -gala- l -iodo-octose with target enzymes. The quercetin showed significant interaction with the target protein (HMG-CoA reductase) compared to atorvastatin with − 8.4 kcal/mol binding energy. Further, validations of ligands-protein interactions were examined by molecular dynamics at 100 ns through RSMD, RSMF, SASA and MMPBSA, which revealed the significant interactions of quercetin and atorvastatin with HMGCR. ADMET predictions shown significant pharmacokinetic profiles of phytoconstituents. The phytoconstituents of Prosopis cineraria pod of methanolic extract contains potent phytochemicals like quercetin which may be concerned to the inhibition of HMG-CoA reductase and free radical scavenging activities.