Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

The coumarin nucleus is a recurring motif in both natural and synthetic compounds that
exhibit a broad spectrum of biological properties including anticoagulant, anti-inflammatory …

In this study, we examined five previously synthesized compounds and checked their
binding affinity towards the SARS-CoV-2 main protease (M pro) by molecular docking study …

The global spread of the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2)
has called for an urgent need for dedicated antiviral therapeutics. Metal complexes are …

Abstract Two heterocyclic azole compounds, 3-(2, 3-dihydrobenzo [d] thiazol-2-yl)-4H-
chromen-4-one (SVS1) and 5-(1H-indol-3-yl)-4-methyl-2, 4-dihydro-3H-1, 2, 4-triazole-3 …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Abstract Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in
the current investigation applying the DFT approach exercising 6–311++ G (d, p) as a …

The current work comprises synthesis, characterization and computational evaluation on 3,
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …

The ongoing global threat posed by coronaviruses necessitates the urgent development of
effective antiviral agents. In this study, we investigated the potential of hydroxyquinoline …

The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …