A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19

Abstract In the current report, we studied possible inhibitors of COVID-19 from bioactive constituents Centaurea jacea using a threefold approach consisting quantum chemical, molecular docking and dynamic techniques. is perennial herb often used in folk medicines dermatological complaints fever. Moreover, anticancer, antioxidant, antibacterial antiviral properties its compounds are also reported. The Mpro (Main proteases) was docked with different through docking. All including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin Isokaempferide, show suitable binding affinities to site SARS-CoV-2 main protease their energies -6.7 kcal/mol, -7.4 -7.0 -5.8 -6.2 kcal/mol -6.8 respectively. Among all compounds, axillarin found have maximum inhibitor efficiency followed by Apigenin, Cirsiliol. Our results suggested that binds most crucial catalytic residues CYS145 HIS41 Mpro, moreover shows 5 hydrogen bond interactions hydrophobic various Mpro. Furthermore, calculations over 60 ns (6×106 femtosecond) time scale shown significant insights into effects imitating protein like aqueous environment. From calculations, RMSD RMSF computations indicate stability dynamics best complex ADME toxicity prediction analysis recommended it as safe drug candidate. Further, vivo vitro investigations essential ensure anti activity particularly encourage preventive use against infections.