ArticleJournal of infection and public health2023
Molecular docking of monkeypox (mpox) virus proteinase with FDA approved lead molecules.
Article in Journal of infection and public health, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 24 citations in OpenAlex.
- Antifolate agent aminopterin demonstrates potent anti-monkeypox virus activityMicrobiology spectrum · 2026Article
- Exploring drug repurposing for monkeypox virus: A structural and computational approach.Journal of Taibah University Medical Sciences · 2026Article
- Inhibition of Oroxyloside Against Two Sources of α-Amylase/α-Glucosidase: Spectral Analysis, Computer Simulation, and mm-PBSA Calculation.Luminescence : the journal of biological and chemical luminescence · 2026Article
- From phytomedicine to conventional drug research, to look for new drug molecule against monkey pox virus; a molecular docking, virtual screening and ADME analysis.In silico pharmacology · 2025Article
- Atomic-level binding interaction analysis ofIn silico pharmacology · 2025Article
- Insight into Protein Engineering: FromCurrent pharmaceutical design · 2025Review
- Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study.Molecular diversity · 2024Article
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- Repurposing Anti-Dengue Compounds against Monkeypox Virus Targeting Core Cysteine Protease.Biomedicines · 2023Article
- Pharmacological treatment and vaccines in monkeypox virus: a narrative review and bibliometric analysis.Frontiers in pharmacology · 2023Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors at 5 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundMonkeypox virus (mpox) disease is caused by a double-stranded DNA virus from the Poxviridae family. The mpox virus showed structural similarity with smallpox virus disease. The recent outbreak of mpox infection in the rest of African countries causes public health issues of increased pandemic potential. Mpox virus is involved in the viral replication cycle through the biocatalytic reaction of precursor polyproteins cleavage.
objectivesThe main objective of the study was to analyze the molecular interactions between mpox and FDA-approved drugs.
methodsThe primary and secondary structure of the protein was retrieved and FDA approved drug was screened using AutoDock. The best hit was analyzed and the molecular interactions were studied. Model validation analyzes the peptide, energy of hydrogen bonds, steric conflicts and bond planarity. Z-score was calculated using ProSA-web tool and the score tested the native fold from other alternative folds.
resultsThe confidence level of the submitted amino acids was> 80 % and the maximum confidence score for a single template was 98.2 %. The generated proteinase model was subjected to analyze the distribution of atoms and the using ERRAT server. The overall quality score was 88.535 and this value represents the amino acid percentage with anticipated error value and the value falling below the rejection limit. The Z-score of this study result was within the Z-score range (-4.17) validated for native enzymes. The binding pockets of the enzyme were determined in this study and two binding pockets were predicted using the automatic online tool using the web server. The selected FDA-approved drugs were ordered based on their minimum binding energy to the proteinase.
conclusionsMolecular docking studies revealed the involvement of various hydrophobic interactions between FDA-approved drugs and amino acid residues of monkeypox virus proteinase.
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