Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …

Phytochemicals have a long and successful history in drug discovery. With recent
advancements in analytical techniques and methodologies, discovering bioactive leads from …

In order to address the world-wide health challenge caused by the COVID-19 pandemic, the
3CL protease/SARS-CoV-2 main protease (SARS-CoV-2-Mpro) coded by its nsp5 gene …

An under-explored target for SARS-CoV-2 is the S-adenosyl methionine (SAM)-dependent
methyltransferase Nsp14, which methylates the N7-guanosine of viral RNA at the 5′-end …

Structure-based drug discovery is a process for both hit finding and optimization that relies
on a validated three-dimensional model of a target biomolecule, used to rationalize the …

While large library docking has discovered potent ligands for multiple targets, as the libraries
have grown the hit lists can become dominated by rare artifacts that cheat our scoring …

Since 2020, many compounds have been investigated for their potential use in the treatment
of SARS-CoV-2 infection. Among these agents, a huge number of natural products and FDA …

Plant-based flavonoids have been evaluated as inhibitors of β-coronavirus replication and
as therapies for COVID-19 on the basis of their safety profile and widespread availability …

Metal complexes exhibit a diverse range of coordination geometries, representing novel
privileged scaffolds with convenient click types of preparation inaccessible for typical carbon …

Hundreds of virtual screening (VS) studies have targeted the severe acute respiratory
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …