Associate Professor Lahore Garrison University Lahore, Punjab, Pakistan
Abstract:
Background: Various plants have shown great potential to be used in medicine as an alternative to other therapeutic products. Increasing trend of antimicrobial resistance has provoked the search for alternative products to antibiotics. The current study is focused on the antibacterial potential of Withania coagulans a herbal plant.
Methods: The plant extracts were prepared in different solvents with different polarity (crude methanol, n-hexane, ethanol, and methanol) and were analyzed using gas chromatography-mass spectroscopy (GC-MS) and Fourier Transform Infrared Spectroscopy (FTIR). The antibacterial activity was evaluated against four pathogens (S. aureus, B. subtilis, E. coli and S. typhi) using agar well diffusion assay in dose dependent manner. All the compounds were then analyzed through docking studies to evaluate their affinity to target bacterial proteins Clumping factor A from S. aureus with PDB ID 1N67The Pharmacokinetic, bioactivity score and toxicological properties of selected compounds were calculated using online tools (SwissADME, Molinspiration and PreADMET).
Results: Maximum antimicrobial activity was observed in crude methanol extract of W. coagulans. Total forty-one compounds were identified as gas chromatogram of the n-hexane fraction of W. coagulans. Five major compounds were identified as o-Xylene (8.66%), Decane (8.28%), Undecane (6.63%), 3-Pyrrolidinol (5.21%), nonane (5.02%). Molecular docking studies showed that Oxalic acid, isohexyl pentyl ester, n-Hexadecanoic acid, Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl, Tricyclo [4.2.1.0(2,5)] non-7-ene, 3,4-di(tris(trimethylsilyloxy)silyl)-, and 4-(4-Hydroxyphenyl)-4-methyl-2-pentanone, TMS have maximum interaction between − 6.5 kcal/mol and – 9.4 kcal/mol along with 2-D and 3-D protein ligand interactions. They were found to be the most potential antimicrobial compounds obtained from W. coagulans.
Conclusion: The results of the study suggest that the n-hexane extract of W. coagulans L. has bioactive phytochemicals with pharmacological and therapeutic properties. The antibacterial effectiveness of W. coagulans L. as a medicinal agent was demonstrated by the in-vitro analysis. The activity of enzyme inhibition was further clarified by in-silico molecular docking studies.
