ArticleScientific reports2024
Exploring optimal drug targets through subtractive proteomics analysis and pangenomic insights for tailored drug design in tuberculosis.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
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- Immunoinformatics based design of a multiepitope vaccine targetingOpen medicine (Warsaw, Poland) · 2026Article
- Immunoinformatics and molecular modeling approaches to design a multi-epitope vaccine against Tibrovirus Congo.Open medicine (Warsaw, Poland) · 2026Article
- Structural insights into natural compound inhibitors of the human metapneumovirus nucleocapsid protein via molecular dynamics and free energy landscape analyses.Scientific reports · 2025Article
- Identification of novel dihydroorotate dehydrogenase (DHODH) inhibitors for cancer: computational drug repurposing strategy.BMC pharmacology & toxicology · 2025Article
- In vitro investigation of Datura innoxia phytocompounds against Mycobacterium tuberculosis H37Ra strain in association with in silico studies.Scientific reports · 2025Article
- Gut microbiota and tuberculosis.iMeta · 2025Review
- A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa.Scientific reports · 2025Article
- Rational computational design and development of an immunogenic multiepitope vaccine incorporating transmembrane proteins of Fusobacterium necrophorum.Scientific reports · 2025Article
- Interred mechanisms of resistance and host immune evasion revealed through network-connectivity analysis ofmSystems · 2025Article
- MurG as a potential target of quercetin in Staphylococcus aureus supported by evidence from subtractive proteomics and molecular dynamics.Scientific reports · 2025Article
- Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis.Scientific reports · 2025Article
- Informatics Approach Towards Targeting HTR1B Pathways in Neuropharmacology for Migraine Treatment.Current neuropharmacology · 2025Article
- Beyond H37Rv:Frontiers in microbiology · 2025Review
- Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer.Frontiers in pharmacology · 2024Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
Tuberculosis (TB), caused by Mycobacterium tuberculosis, ranks among the top causes of global human mortality, as reported by the World Health Organization's 2022 TB report. The prevalence of M. tuberculosis strains that are multiple and extensive-drug resistant represents a significant barrier to TB eradication. Fortunately, having many completely sequenced M. tuberculosis genomes available has made it possible to investigate the species pangenome, conduct a pan-phylogenetic investigation, and find potential new drug targets. The 442 complete genome dataset was used to estimate the pangenome of M. tuberculosis. This study involved phylogenomic classification and in-depth analyses. Sequential filters were applied to the conserved core genome containing 2754 proteins. These filters assessed non-human homology, virulence, essentiality, physiochemical properties, and pathway analysis. Through these intensive filtering approaches, promising broad-spectrum therapeutic targets were identified. These targets were docked with FDA-approved compounds readily available on the ZINC database. Selected highly ranked ligands with inhibitory potential include dihydroergotamine and abiraterone acetate. The effectiveness of the ligands has been supported by molecular dynamics simulation of the ligand-protein complexes, instilling optimism that the identified lead compounds may serve as a robust basis for the development of safe and efficient drugs for TB treatment, subject to further lead optimization and subsequent experimental validation.
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