BIOLOGICAL EVALUATION, MOLECULAR DOCKING AND IN SILICO ADME PREDICTIONS OF GOSSYPIUM HERBACEUM

Abstract

The present study is focused on the hepatoprotective and anti-oxidant activity of methanolic extract of leaves of Gossypium herbaceum. An attempt was made to screen the hepatoprotective activity of Gossypium herbaceum using models like paracetamol and ethanol induced hepatotoxicity, for its antioxidant activity by scavenging hydroxyl radicals and lipid peroxidation assay. The extract treated groups at doses (200 mg/kg and 400 mg/kg) showed significant decrease in the SGOT, SGPT, cholesterol, bilirubin and significant increase in the total protein and albumin levels when compared to paracetamol and ethanol induced hepatotoxicity models. The extract significantly scavenged the hydroxyl radicals and inhibited the lipid peroxidation. To understand the ligand-binding affinity of the active constituents, docking studies were performed for natural compounds present in the extract such as gallocatechin, quercetin, kaempferol, malvidin, cyanidin, linolenic acid, palmitic acid, terpinene and standard drug silymarin against PDB ID: 3E6I, 3SZ9, 1FT4 and 4NOS using mcule online software. The results revealed that the above constituents had shown highest glide scores which indicates a stronger receptor-ligand binding affinity. The ADME results revealed that the active constituents of the extract have shown zero violation of the Lipinski’s rule except gallocatechin, linolenic acid and palmitic acid with one violation indicating the probability of its higher oral bioavailability and the bioactivity score of the compounds exhibited active to moderate score towards all the receptors. From the above, methanolic extract of leaves of Gossypium herbaceum possessed significant hepatoprotective and antioxidant activity.