Exploration of Specific Fluoroquinolone Interaction with SARS-CoV-2 Main Protease (Mpro) to Battle COVID-19: DFT, Molecular Docking, ADME and Cardiotoxicity Studies.

Muhammad Asim Khan, Sadaf Mutahir, Muhammad Atif Tariq, Abdulrahman A Almehizia

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed

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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

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0 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

4 authors.

Muhammad Asim KhanSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, China.ORCID 0000-0002-7683-0102

Sadaf MutahirSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276000, China.ORCID 0000-0002-4126-602X

Muhammad Atif TariqDepartment of Chemistry, University of Sialkot, Sialkot 51300, Pakistan.

Abdulrahman A AlmehiziaDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.ORCID 0000-0001-8711-3873

Funding

King Saud University RSPD2024R852Linyi University Z6124019

6 · The paper itself

Abstract

Herein, the pharmacokinetic profiles, binding interactions, and molecular properties of fluoroquinolone derivatives as prospective antiviral drugs are examined using a combination of docking, ADME, and DFT simulations. The effectiveness of the ligands is compared with the clinically tested and FDA-authorized medicine remdesivir. The findings demonstrated encouraging binding energies, indicating possible inhibitory effectiveness against SARS-CoV-2 M

Indexed as

Antiviral AgentsCoronavirus 3C ProteasesCOVID-19 Drug TreatmentFluoroquinolonesMolecular Docking SimulationSARS-CoV-2Adenosine MonophosphateAlanineBinding SitesCardiotoxicityCOVID-19Density Functional TheoryHumansProtein BindingAdenosine MonophosphateAlanineAntiviral AgentsCoronavirus 3C ProteasesFluoroquinolonesremdesivirADMEcardiotoxicityDFTfluoroquinolonesmolecular dockingSARS-CoV-2 Mprotheoretical studies

Identifiers

PMID39407649

DOI10.3390/molecules29194721

PMCPMC11477632

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.