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ESTABLISHED LEAF FLAVONOIDS AS PHYTOLIGANDS FROM ANDROGRAPHIS PANICULATA (BURM. F.) WALL. EX NEESFOR ANTIBACTERIAL ACTIVITY AGAINST BACTERIAL DNA-GYRASE B RECEPTOR: AN IN SILICO APPROACH
Debojyoti Roychowdury*, Partha Talukdar and Soumendra Nath Talapatra
The medicinal plant,Andrographis paniculata(Burm. f.) Wall. Ex Neesis a common herbal plant having several medicinal properties in the leaves of plant.The medicinal properties are depending upon by the presence of several phytochemicals. Among different medicinal values,potent antibacterial properties are known as natural antibacterial agents. The objective of the present study was to detect receptor-ligand binding energy and interaction through molecular docking for lead phytocompounds established in the leaf of A. paniculata against bacterial DNA gyrase B protein (PDB ID: 3G7B). Molecular docking was performed by usingsoftware (iGEMDOC, Version 2.1) to detect binding energy and interaction.The interaction with residues was visualized in the AutoDoc tool (Version 1.5.6). Among 9 phytochemicals and 1 antibiotic (Ciprofloxacin), highest binding energy value was obtained in 5-hydroxy-7,8,2',5'-tetramethoxy-flavone (-121.862 Kcal/mol) when compared to Ciprofloxacin (-106.621Kcal/mol). The binding interaction of target protein with this phytocompound found binding at the active site due to competitive inhibition. In conclusion, phytocompound 5-hydroxy-7,8,2',5'-tetramethoxy-flavone can be alternative of synthetic antibacterial drug as per binding energy value and residue interaction. It is suggesting further pharmacological and toxicological assay with this phytocompound after isolation from medicinal plant (A. paniculata).[Full Text Article]