000			01536nam a2200157 4500
008			250214b |||||||| |||| 00| 0 eng d
082			_bP.23-33
100			_aLalitha G
245			_aIN SILICO BASED SCREENING EMPLOYED TO ASSESS THE ACTIVITY OF PHYTOCHEMICAL, SYNTHETIC AND MARINE COMPOUNDS ON THE SARSCOV-2 MAIN PROTEASE
300			_aP.23-33
520			_aOur study focuses on screening ligands against the target 6Y2E using the iGemDock docking program, encompassing phytochemical, synthetic and marine sources, suggesting suitability for oral use against SARS-CoV-2 Main protease. Docking process involves iGemDock program for assessment, Argus Labs, for binding energy determination, Swiss ADME for evaluating pharmacological properties, and Chimera for visualizing interactions. Docking score gauges how effectively a ligand inhibits SARSCoV-2 Mpro, with compounds ranked based on their docking scores. Rosmarinic acid, a phytochemical compound, achieved a docking score of -117.629 and energy of -11.051. Remdesivir, a synthetic compound, attained a docking score of -118.091 and energy of -9.31522. Spongouridine, a marine compound, secured a docking score of -83.1317 and energy of -6.38, making them the top-ranked molecules in the docking process.
654			_aBinding efficacy _aSARS-CoV-2 _aRosmarinic acid _aremdesivir _aspongouridine _adrug design
700			_aSneha Suresh
773	0		_0125265 _9109909 _dMumbai Indian Drugs Manufacturer's Association _tIndian Drugs _x0019-462X
942			_cJA
999			_c131123 _d131123