Identification of biological activities of Abutilon indicum fruit by in silico and in vitro approach

Abstract

Abutilon indicum is a plant that belongs to the Malvaceae family, which is distributed throughout a number of tropical and subtropical areas and has been used for various disorders in traditional and folk medicine. The various medicinal applications of this plant include anti-inflammatory, antioxidant, demulcent, aphrodisiac, laxative, diuretic, pulmonary and sedative. Thus the present study was formed to identify the biological activities of A. indicum fruit by in silico and in vivo approach. The ethanolic extract was prepared and screened for in vitro antimicrobial activities against Staphylococcus aureus and Enterococcus faecalis and also against a fungi Aspergillus niger. The ethanolic extract was subjected to Gas chromatography–mass spectrometry (GC-MS) analysis for identification of compounds present in fruit sample. The identified compounds were then screened for anti-inflammatory activity by molecular docking against the Cyclooxygenase-2 inhibitors. Also, Density Functional Theory (DFT) & Absorption Distribution Metabolism Excretion and Toxicity (ADMET) studies were carried out to assess the quantum-chemical parameters and pharmacokinetics behaviour respectively. The ethanolic fruit extract of A. indicum showed moderate antimicrobial activity against S. aureus, E. faecalis and Aspergillus niger at the MIC of 25 μg/μl. AI 1003, AI 1004 and AI 1005 were identified as lead compounds against the target Cyclooxygenase −2 which exhibited strong hydrogen bond interaction & also desirable pharmacokinetic properties. DFT studies also showed the promising reactivity with lowest energy gap of compounds AI 1004 &AI 1005. Thus, owing to the significant interaction of the compounds with the target COX-2 and desirable pharmacokinetic properties of compounds of ethanolic extract of A. indicum could be further explored for anti-inflammatory properties by in vitro &in vivo analysis.