Discover Community Create You

Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease

4 Mar 2022

Abstract excerpt

The coronavirus disease pandemic is a constant reminder that global citizens are in imminent danger of exposure to emerging infectious diseases. Therefore, developing a technique for inhibitor discovery is essential for effective drug design. Herein, we proposed fragment molecular orbital (FMO)-based virtual screening to predict the molecular binding energy of potential severe acute respiratory syndrome...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Computational Drug Discovery Methods
Share to Flavonoids in Medical Research
Share to Pharmacological Effects of Natural Compounds

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Source

Identifiers

PMID: 35245424
DOI: 10.1021/acs.jcim.1c01304

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 8 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main ProteasePMID 35245424Read ↗

Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related ProteinsSemantic proximity Read ↗

High Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Non-Covalent InhibitorSemantic proximity Read ↗

Discovering potent inhibitors against the Mpro of the SARS-CoV-2. A Medicinal Chemistry approach.Semantic proximity Read ↗

In Silico Molecular Docking and Molecular Dynamic Simulation of Potential Inhibitors of 3C-like Main Proteinase (3CLpro) from Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) Using Selected African Medicinal PlantsSemantic proximity Read ↗

Old Arsenal to Combat New Enemy: Repurposing of Commercially Available FDA Approved Drugs Against Main Protease of SARS-CoV2.Semantic proximity Read ↗

Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main proteaseSemantic proximity Read ↗

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugsSemantic proximity Read ↗

In Silico Elucidation of Potent Inhibitors and Rational Drug Design against SARS-CoV-2 Papain-like ProteaseSemantic proximity Read ↗

Elucidation of benzene sulfonamide derivative binding at a novel interprotomer pocket of wild type and mutants of coxsackievirus B3 viral capsid using molecular dynamics simulations and density functional theory.Semantic proximity Read ↗

Fragment Molecular Orbital Based Interaction Analyses on Complexes Between RBD Variants and ACE2Semantic proximity Read ↗

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking StudySemantic proximity Read ↗

Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main ProteaseSemantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.