Evidence map›Paper›PMID 38652365›Full record

ArticleMolecular diversity2024

Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study.

Ali A Rabaan, Fatimah S Alshahrani, Mohammed Garout, Mohammed Alissa, Mutaib M Mashraqi, Ahmad A Alshehri, Abdulmonem A Alsaleh, Sara Alwarthan, Amal A Sabour, Amal H Alfaraj and 5 more

Abstract read
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In one paragraph

Article in Molecular diversity, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
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

2 citing papers in PubMed.

  1. Review
  2. Article
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

15 authors.

Ali A RabaanMolecular Diagnostic Laboratory, Johns Hopkins Aramco Healthcare, 31311, Dhahran, Saudi Arabia. ali.rabaan@jhah.com.
Fatimah S AlshahraniDepartment of Internal Medicine, College of Medicine, King Saud University, 11362, Riyadh, Saudi Arabia.
Mohammed GaroutDepartment of Community Medicine and Health Care for Pilgrims, Faculty of Medicine, Umm Al-Qura University, 21955, Makkah, Saudi Arabia.
Mohammed AlissaDepartment of Medical Laboratory, College of Applied Medical Sciences, Prince Sattam bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia.
Mutaib M MashraqiDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, 61441, Najra, Saudi Arabia.
Ahmad A AlshehriDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, 61441, Najra, Saudi Arabia.
Abdulmonem A AlsalehClinical Laboratory Science Department, Mohammed Al-Mana College for Medical Sciences, 34222, Dammam, Saudi Arabia.
Sara AlwarthanDepartment of Internal Medicine, College of Medicine, Imam Abdulrahman Bin Faisal University, 34212, Dammam, Saudi Arabia.
Amal A SabourDepartment of Botany and Microbiology, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia.
Amal H AlfarajPediatric Department, Abqaiq General Hospital, First Eastern Health Cluster, 33261, Abqaiq, Saudi Arabia.
Bashayer M AlShehailPharmacy Practice Department, College of Clinical Pharmacy, Imam Abdulrahman Bin Faisal University, 31441, Dammam, Saudi Arabia.
Nouf AlotaibiClinical pharmacy Department, College of Pharmacy, Umm Al-Qura University, 21955, Makkah, Saudi Arabia.
Wesam A AbduljabbarDepartment of Medical laboratory sciences, Fakeeh College for Medical Science, 21134, Jeddah, Saudi Arabia.
Mohammed AljeldahDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, University of Hafr Al Batin, 39831, Hafr Al Batin, Saudi Arabia.
Jeehan H AlestadImmunology and Infectious Microbiology Department, University of Glasgow, Glasgow, G1 1XQ, UK. Jeehanalostad@gmail.com.

Funding

Prince Sattam bin Abdulaziz University PSAU/2023/R/1444
6 · The paper itself

Abstract

Monkeypox virus (MPXV) core cysteine proteinase (CCP) is one of the major drug targets used to examine the inhibitory action of chemical moieties. In this study, an in silico technique was applied to screen 1395 anti-infective compounds to find out the potential molecules against the MPXV-CCP. The top five hits were selected after screening and processed for exhaustive docking based on the docked score of ≤ -9.5 kcal/mol. Later, the top three hits based on the exhaustive-docking score and interaction profile were selected to perform MD simulations. The overall RMSD suggested that two compounds, SC75741 and ammonium glycyrrhizinate, showed a highly stable complex with a standard deviation of 0.18 and 0.23 nm, respectively. Later, the MM/GBSA binding free energies of complexes showed significant binding strength with ΔG

Indexed as

Antiviral AgentsCysteine ProteasesMolecular Docking SimulationMolecular Dynamics SimulationMonkeypox virusAnti-Infective AgentsCysteine Proteinase InhibitorsDrug RepositioningProtein BindingThermodynamicsAnti-Infective AgentsAntiviral AgentsCysteine ProteasesCysteine Proteinase InhibitorsCysteine proteinaseDrug discoveryMolecular dynamicsMonkeypox virus

Identifiers

PMID38652365

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Registered trials

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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.