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Abstract
Multi-Drug Resistant (MDR) Staphylococcus aureus is an important bacteria with clinical and economic implications. Plants including Garcinia kola provides bioactive principles with diverse structural and biological features. Tyrosyl-tRNA synthetase (TyrRS) is targeted in antibacterial drug discovery as its implicated in bacterial protein synthesis. The n-Butanol fraction of Garcinia kola root extract recorded the highest activity against MDR staph aureus (18.50±0.41) compared to the chloroform (10.00±2.12) and methanol (8.16±0.62) extract, with no activity recorded with the n-Hexane extract. Analysis of the n-Butanol fraction on GC-MS recorded 14 phytoconstituents with varying structural composition; containing important scaffolds & motifs of benzoquinone, imidazole[1,2-a]pyridine, chlorocarbazole and azetidine that present key pharmaceuticals as antibiotic and for drug development. Further insilico molecular docking studies of these compounds on antibacterial drug target; Tyrosyl-tRNA synthetase (PDB 1JIJ) from MDR staph aureus were documented. Nine (9) compounds had good binding scores ranging from -4.63 to -7.08 kcal/mol; with CID_590350 having the highest score. The compounds formed various bonding with the 1JIJ amino acid residues including H-bond, van der waal and π interactions. Five (5) compounds; CID_619583 (9,9-Dichloro-9-silafluorene), CID_5732 (Zolpidem), CID_616643 (Pyridazine-3,5-dicarbonitrile, 1,6-dihydro-4-amino-6-imino-1-(2-nitrophenyl)), CID_16486 ((S)-(-)-2-Azetidinecarboxlic acid) and CID_66747 (2-Hydroxyethyl benzoate) showed favorable ADME properties, while their MD stimulation analysis revealed stable binding capabilities with the drug target. CID_16486 and CID_66747 bind to the most active binding pocket (Drug score: 0.82 and 0.72) while CID_619583 tends to bind outside the active binding pocket. Therefore, these compounds from the root of Garcinia kola are considered as suitable prospective bioactive compounds against MDR Staphylococcus aureus after successful in vitro and in silico experimental validation.
