Abstract

IN SILICO, MOLECULAR DOCKING AND IN VITRO ANTIBACTERIAL ACTIVITY OF BIOACTIVE COMPOUNDS OF AQUEOUS EXTRACT OF CAESALPINIA BONDUCELLA (L.) ROXB SEED KERNEL

Ali Alrabie*, Mohammed AlSaeedy, Arwa Al-Adhreai, Inas Al-Qadsy, Mazahar Farooqui

ABSTRACT

Caesalpinia bonducella (L.) is playing vital role in the medical perspective that belong to the family Caesalpiniaceae. The plant is well–known in Ayurveda, and chemical analysis suggests that it contains major chemical constituents that known to have antidiabetic, anti-inflammatory, antitumor. Seed kernel of the plant was extracted using decoction method. The aqueous extract subjected to GC-MS, FTIR analysis. Furthermore, the extract was evaluated for antibacterial potential in silico and in vitro. GC-MS analysis indicated twenty six compounds were identified, and the major component was 4,7,10-Hexadecatrienoic acid, methyl ester (28.26%) and second major component was Androstane-11,17-dione,3-[(trimethylsilyl)oxy]-,17- [O-(phenylmethyl)oxime], (3α,5α)- (15.68%). The extract exhibited strong bacterial activity against S. pyogenes (MIC of 200 μg/mL) and good activity against E. coli and S. aureus (MIC of 250 μg/mL). In a molecular docking study, five of ten molecules docked in the active site of the protein (PDB id: 3U2D) had a better docking score than ampicillin. The major findings of this study are that phytochemical constituents of seed kernel of Caesalpinia bonducella have the ability to inhibit drug-resistance bacteria. Also, the existence of an eminent amount of compounds indicates the effectiveness of the use the plant in traditional medicine.

Keywords: Caesalpinia bonducella, GC-MS analysis, Molecular docking, antibacterial activity, seed kernel.