Molecular Docking Studies and In silico ADMET analysis of 1, 4 disubstituted, 1, 2, 3 Triazole Derivatives as Hemagglutinin and Neuraminidase inhibitors for Antiviral Activity against H1N1 Influenza Virus

Abstract

1,2,3-triazole is a basic aromatic heterocyclic scaffold that is used in a variety of drug discovery applications, including anticancer, anti-inflammatory, antiviral, anti-convulsant, anti-tubercular, antimicrobial, and antidiabetic. 1, 4 Disubstituted 1,2,3-triazoles can be produced by the azide alkyne Huisgen’s cycloaddition, which involves an azide and an alkyne undergoing a 1,3-dipolar cycloaddition reaction. A 1,2,3-triazoles and their derivatives can be synthesized using a variety of metal catalysts (including Cu, Au, Ag, Zn, Sm, Ni, Ru, Ir, Rh, and Pd,), organ catalysts, solvent-free and catalyst-free neat syntheses as well as solvent- and catalyst-free neat syntheses. Ongoing developments suggest that 1,2,3-triazoles will contribute to future organic synthesis and are useful for the creation of molecular libraries of various functionalized 1,2,3-triazoles. This research paper primarily emphasizes the design and docking of several derivatives that exhibit notable antiviral efficacy against the H1N1 influenza virus, novel methods for drug design, and their corresponding drug targets. It aims to present various strategies for creating new drug entities, complemented by docking studies, to assist emerging researchers in exploring fresh dimensions of molecules.