Inhibition mechanism study for diallyl thiosulfinate (allicin) against crucial bacterial proteins through in silico molecular docking simulation. (November 2022)

• Record Type: Journal Article
• Authors: Bhattacharya, Souptik; Sen, Dwaipayan; Bhattacharjee, Chiranjib
• Is Part Of: Process biochemistry. Volume 122(2022)Supplement Part 2
• Page Start: 110
• Page End: 119
• Publication Date: 2022-11
• Subjects: NMR Nuclear Magnetic Resonance -- ADME Absorption, Distribution, Metabolism and Excretion -- CADD Computer-aided drug design -- NCBI National Center for Biotechnology Information -- SMILES Simplified molecular-input line-entry system -- TPSA Topological polar surface area -- BLAST Basic Local Alignment Search Tool -- CASTp Computer Atlas of Surface Topography of Proteins -- CHARMM Chemistry at Harvard Macromolecular Mechanics -- MDR Multi Drug Resistant -- MIC Minimum Inhibitory Concentration -- BBB Blood Brain Barrier -- GI Gastro Intestinal -- p-gp p-glycoprotein -- CFU Colony Forming Unit; Allicin -- Molecular docking simulation -- Antimicrobial -- Multi drug resistant -- Bacterial protein; Biochemical engineering -- Periodicals; Biotechnology -- Periodicals; Biochemistry -- periodicals; Biotechnology -- periodicals; Chemical Engineering -- periodicals; Génie biochimique -- Périodiques; Biotechnologie -- Périodiques; Biochemical engineering; Biotechnology; Periodicals; 660.63
• DOI: 10.1016/j.procbio.2022.09.026
• Languages: English
• ISSNs: 1359-5113

Abstract

Abstract: The present investigation illustrates the in silico structure based drug design method to identify the target bacterial proteins of diallyl thiosulfinate (allicin) and its inhibitory mode of action against the target proteins through molecular docking simulation. As phytochemicals are continuously gaining attention for antimicrobial therapy against various infectious diseases, a stable, efficient and cost-effective herbal formulation that includes allicin should gain esteemed confidence in accordance to patient compliance in this modern world. Zero violation was observed for Lipinski's rule of drug likeliness for allicin which proves that allicin can be used in herbal medicine formulations. Several bacterial growth promoting enzymes were found susceptible to allicin during in silico analysis. Moreover, allicin has been shown to inhibit several proteins responsible for bacterial drug resistance by binding with their active site residues revealing the mode of action. The best binding was observed with Dihydrofolate reductase enzyme among 32 bacterial strains with average binding energy of −3.75 Kcal/mol. Also, allicin showed interaction with resistant modulating proteins of several multi drug resistant strains. This reflects the theoretical evidence of allicin's antimicrobial property and effectiveness on drug resistant strains studied previously by other researchers. The docking study is also supported by the in vitro analysis. Graphical Abstract: ga1 Highlights: Allicin exhibits satisfactory drug likeliness (Lipinski's rule of five) properties. 337 important bacterial proteins necessary for survival were docked with allicin. Allicin can bind at the active site of various bacterial enzymes. Allicin has a potential to be used as anti-drug resistance modulating compound.