Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy

In this article, monkeypox is studied as a zoonotic poxvirus disease which can occur in humans and other animals due to substitution of the amino acid serine with methionine. We investigate (+)-catechin, betulinic acid, ursolic quercetin-3-O-galactoside, luteolin-7-O-glucoside, myricetin Sarracenia purpurea drugs from Sarraceniaceae family for treating disease. This performed via adsorption onto surface (6,6) armchair single-walled carbon nanotube (SWCNT) at B3LYP/6-311+G (2d,p) level theory water medium drug delivery method 300 K. has attracted much attention use clinical treatment its effective compounds SWCNT, process introduces an efficient system though NMR, IR UV-VIS data analysis optimized structure. addition lowering energy gap (∆E = E LUMO − EHOMO), HOMO–LUMO illustrated charge transfer interactions taking place within myricetin. The atomic charges have provided proper perception molecular energies fundamental orbitals.