Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation

Mosquitoes are the primary vector for West Nile virus, a flavivirus. The virus’s ability to infiltrate and establish itself in increasing numbers of nations has made it persistent threat public health worldwide. Despite widespread occurrence this potentially fatal disease, no effective treatment options currently on market. As result, there is an immediate need research development novel pharmaceuticals. To begin, molecular docking was performed two possible virus target proteins using panel twelve natural chemicals, including Apigenin, Resveratrol, Hesperetin, Fungisterol, Lucidone, Ganoderic acid, Curcumin, Kaempferol, Cholic Chlorogenic Pinocembrin, Sanguinarine. methyltransferase (PDB ID: 2OY0) binding affinities varied from −7.4 −8.3 kcal/mol, whereas envelope glycoprotein ranged −6.2 −8.1 kcal/mol 2I69). Second, substances with larger weights less likely be unhappy Lipinski rule. Hence, additional carried out without regard weight. In addition, compounds 01, 02, 03, 05, 06, 07, 08, 09, 10 11 more soluble water than compound 04 is. Besides, based maximum affinity, best three (Apigenin, Acid) been dynamic simulation (MDs) at 100 ns determine their stability. MDs data also reported that these mentioned molecules highly stable. Finally, advanced principal component analysis (PCA), dynamics cross-correlation matrices (DCCM) analysis, free energy cross correlation matrix theoretical study included established phytochemical as potential drug candidate. Research indicated aforementioned may tool battle against dangerous virus. This aims locate bioactive might used pharmaceutical.