Evidence map›Paper›PMID 36985614›Full record

ArticleMolecules (Basel, Switzerland)2023

Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation.

Aganze G Mushebenge, Samuel C Ugbaja, Sphamandla E Mtambo, Thandokuhle Ntombela, Joy I Metu, Oludotun Babayemi, Joy I Chima, Patrick Appiah-Kubi, Adeshina I Odugbemi, Mthobisi L Ntuli and 2 more

Open access · goldAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
2.0field-weighted citation impact, top 12% of its field
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

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed, 10 citations in OpenAlex.

  1. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

12 authors at 4 institutions in 2 countries.

Aganze G MushebengeDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.
Samuel C UgbajaDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.
Sphamandla E MtamboDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.ORCID 0000-0003-3444-7073
Thandokuhle NtombelaCatalysis and Peptide Research Unit, School of Pharmaceutical Sciences, University of KwaZulu-Natal, Durban 4000, South Africa.
Joy I MetuNational Institute for Nigerian Languages, Aba 453106, Nigeria.
Oludotun BabayemiCloneshouse Nigeria, 6th Floor, Left Wing, NICON Plaza, Plot 242, Muhammadu Buhari Way, Central Business District, Abuja 900103, Nigeria.
Joy I ChimaDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.
Patrick Appiah-KubiDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.
Adeshina I OdugbemiSouth African National Bioinformatics Institute, Faculty of Natural Sciences, University of the Western Cape, Cape Town 7535, South Africa.ORCID 0000-0003-3074-1574
Mthobisi L NtuliDepartment of Mathematics, Faculty of Applied Science, Durban University of Technology, Durban 4000, South Africa.ORCID 0000-0002-1802-3185
Rene KhanDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.ORCID 0000-0002-3589-6869
Hezekiel M KumaloDrug Research and Innovation Unit, Discipline of Medical Biochemistry, School of Laboratory Medicine and Medical Science, University of KwaZulu-Natal, Durban 4000, South Africa.
University of KwaZulu-Natal · ZADurban University of Technology · ZAFrench Institute for Research in Africa · NGUniversity of the Western Cape · ZA

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is responsible for COVID-19, which was declared a global pandemic in March 2020 by the World Health Organization (WHO). Since SARS-CoV-2 main protease plays an essential role in the virus's life cycle, the design of small drug molecules with lower molecular weight has been a promising development targeting its inhibition. Herein, we evaluated the novel peptidomimetic azatripeptide and azatetrapeptide nitriles against SARS-CoV-2 main protease. We employed molecular dynamics (MD) simulations to elucidate the selected compounds' binding free energy profiles against SARS-CoV-2 and further unveil the residues responsible for the drug-binding properties. Compound

Indexed as

COVID-19PeptidomimeticsCoronavirus 3C ProteasesEstersHumansIohexolMolecular Docking SimulationMolecular Dynamics SimulationProtease InhibitorsSARS-CoV-23C-like proteinase, SARS-CoV-2compound 17Coronavirus 3C ProteasesEstersIohexolPeptidomimeticsProtease InhibitorsADMEbinding free energymolecular dynamics simulationsSARS-CoV-2 main protease

Identifiers

PMID36985614
PMCPMC10051727
OpenAlexW4324381693

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

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.