Drug delivery using doping of boron nitride nanosensor towards releasing chloroquine drug in the cells: A promising method for overcoming viral disease

Abstract

Introduction: Chloroquine drug as the SARS-CoV-2’s primary protease which can prevent in vitro viral duplication of all diverse experiments to now. Chloroquine drug is an anti-viral drug enlarged by Pfizer which can operate as an orally effective 3C-like protease inhibitor. Materials and Methods: In this work, chloroquine drug has been evaluated in forbiddance of coronavirus across trapping on the boron nitride nanocage (B4N10_NC) functionalized with some atoms as the drug delivery procedure owing to the direct electron transfer principle which can be illustrated by quantum mechanics method of density functional theory (DFT). Results and Discussion: As a matter of fact, it was performed the theoretical method of the B3LYP/6-311+G (d,p) to account the aptitude of B4N10_NC for grabbing Chloroquine drug via density of electronic states, nuclear quadrupole resonance, nuclear magnetic resonance, and thermodynamic specifications. Finally, the resulted amounts illustrated that using B4N10_NC functionalized with aluminum (Al), carbon (C), silicon (Si) for adsorbing Chloroquine drug towards formation of Chloroquine @Al–B4N10_NC, Chloroquine @C–B4N10_NC, Chloroquine @Si– B4N10_NC might provide the reasonable formula in drug delivery technique which is able to be fulfilled by quantum mechanics computations due to physicochemical properties of PDOS, NMR, NQR, and IR spectrum. Conclusions: Here, we used network pharmacology, metabolite analysis, and molecular simulation to figure out the biochemical basis of the health-raising influence of Chloroquine drug through drug delivery with B4N10_NC. This research article peruses the drug ability, metabolites, and potential interaction of Chloroquine drug with Coronavirus-induced pathogenesis.