The HA3 influenza (H3N2) influenza was originally found in 2011 and later appeared in January 2021. As per WHO report, H3N2 has the potential of causing a pandemic; therefore, an inhibitor for H3N2 should be designed. The hemagglutinin variants have typical 18 subtypes present in humans. Therefore, in the study, we generated the phylogenetic tree for understanding the similarity sequence between 18 subtypes and also the sequence of similarity was compared to H3N2. Thereafter, scaffold structures of FDA-approved Peramivir were generated, among which, four compounds were selected based on their drug-likeness and synthetic feasibility for performing docking and MD simulations. Theoretical evaluations, such as electronic, spectroscopic, binding energy, Root Mean Square Deviation (RMSD), Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET), were performed to validate the derived chemical structures and identify their potential of acting as drug compounds. In the present work, derivatives of 2-methyl tetrahydrofuran-[Formula: see text]-carboxylic acids show the inhibitory activity with H3N2 (PDB ID: 4WEA) with stable conformations.

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Context The unavailability of target-specific antiviral drugs for SARS-CoV-2 viral infection kindled the motivation to virtually design derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide as potential antiviral inhibitors against the concerned virus. The molecular docking and molecular dynamic results revealed that the reported derivatives have a potential to act as antiviral drug against SARS-CoV-2. The reported hit compounds can be considered for in vitro and in vivo analyses. Methods Fragment-based drug designing was used to model the derivatives. Furthermore, DFT simulations were carried out using B3LYP/6-311G** basis set. Docking simulations were performed by using a combination of empirical free energy force field with a Lamarckian genetic algorithm under AutoDock 4.2. By the application of AMBER14 force field and SPCE water model, molecular dynamic simulations and MM-PBSA were calculated for 100 ns.

Azetidine substituent group has a wide range of application in organic chemistry and medical field. In this study, a novel azetidine derivative and its reaction mechanism has been reported. Using quantum chemical method spectroscopic analysis and other parameters such as electronic and thermodynamic properties were studied to understand the physical as well as chemical behavior of the reported compound. Additionally, to study the antiviral activity, molecular docking studies were carried out against Hepatitis virus C (HCV) NS5B genotype and Norovirus as target protein. In order to validate the docking results molecular dynamic (MD) simulation and Molecular Mechanics-Poisson-Boltzmann Surface Area (MM-PBSA) were calculated at 90 ns. The RMSD was obtained within the range 0.75 Å to 1.5 Å and binding energies (ΔG bind ) for the two complexes was found to be À 18.34 kJ/mol and À 16.10 kJ/ mol for each respective targets.It was found that reported compound can act as potential inhibitor for HCVand Norovirus.