Antibacterial activity and molecular docking study of Coptis teeta

Objective: One of the declining medicinal plant species is Coptis teeta Wall, found solely in eastern parts ofIndia and China. The major chemical constituents present in the plant are berberine, pentadecanoic acid,copisine, palmatine, columbamine, epiberberineand jateorrhizine. The aim of present study is screening thephytoconstitutes in methanolic extract of roots by GC-MS analysis and isolating the pentadecanoic acid,aligned with DNA gyrase subunit B protein target involved in bacterial infection by carrying out moleculardocking.Methods: Each concentrate of Coptis teeta was evaluated for antibacterial action by plate disseminationtechnique against gram-positive and gram-negative microorganisms.GC-MS was performed for theidentification of various phytochemical constituents present in methanolic extracts of Coptis teeta.Out ofvarious chemical constituents,pentadecanoic acid was isolated and characterised by IR, 1HNMR and MASSspectroscopy.The isolated pentadecanoic acid was screened against bacterial strains such as Staphylococcusaureus, Staphylococcus epidermidis, Pseudomonas aeruginosa and Escherichia colihave shown good antibacterialactivity.Results: Column chromatography was performed for separation andGC-MS showed the presence ofpentadecanoic acid by a significant spot on methanolic extract, characterized by IR, NMR and MASS. Themethanolic extract and isolated compoundhas shown good antibacterial activity.Protein-ligand dockingwas achieved between the protein PDBID: 1KZM and pentadecanoic acid which showed a good affinityindicating its potent inhibiting action.Conclusion:In binding studies, ligand showed an interaction with amino acids residue His 170, Ala 140 andSer 246 of 1KZM which indicated the inhibition of bacterial growth.