Baicalein analogues as prospective SARS-CoV-2 main protease (M) inhibitors: A dataset of molecular docking-based virtual screening hits.

ingentiumby ingentium

In Discovery Literature.

Publication date: Aug 01, 2024

The global coronavirus disease 2019 (COVID-19) pandemic originating from severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has exerted profound damage to millions of lives. Baicalein is a flavonoid that has gotten a lot of attention as a possible SARS-CoV-2 main protease (M) inhibitor because it can fight off many different viruses. We prepared and screened three sets of databases, each containing 2563 baicalein analogues, against M using molecular docking simulation. The data showed that several baicalein analogues exhibited stable binding energies relative to standard baicalein, indicating that they have some selectivity against M. The binding properties of the top three stable analogues from each database were further analyzed with respect to their binding properties, such as binding mode, binding energy, and binding interaction of putative stable ligand confirmations at the target binding site region.

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Concepts Keywords
Coronavirus Baicalein analogues dataset
Drugs Molecular docking
Hits Virtual screening
Molecular
Pandemic

Semantics

Type Source Name
disease MESH coronavirus disease 2019
disease VO Severe acute respiratory syndrome coronavirus 2
disease VO Viruses
disease IDO site
drug DRUGBANK Coenzyme M
disease IDO history
disease MESH severe acute respiratory syndrome
disease IDO country
disease MESH viral infections
drug DRUGBANK L-Cysteine
pathway KEGG Viral replication
disease MESH influenza
disease IDO immunodeficiency
disease MESH hepatitis
disease MESH herpes simplex
disease IDO replication
disease VO effective
disease IDO process
disease VO URE
drug DRUGBANK Amino acids
drug DRUGBANK Methionine
drug DRUGBANK L-Leucine
drug DRUGBANK L-Asparagine
drug DRUGBANK Glycine
drug DRUGBANK Serine
drug DRUGBANK Glutamic Acid
drug DRUGBANK Rutin
drug DRUGBANK Chloroquine
drug DRUGBANK Hydroxychloroquine
drug DRUGBANK L-Threonine
drug DRUGBANK L-Arginine
drug DRUGBANK L-Aspartic Acid
drug DRUGBANK Activated charcoal
drug DRUGBANK Glecaprevir
drug DRUGBANK Maraviroc
drug DRUGBANK Adenosine
drug DRUGBANK Denufosol
drug DRUGBANK Adenine
drug DRUGBANK Phosphate ion
drug DRUGBANK Quercetin
disease MESH infection
drug DRUGBANK Flavone

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