ArticleRSC advances2021
A computational perspective on the dynamic behaviour of recurrent drug resistance mutations in the pncA gene from
Article in RSC advances, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 14 citations in OpenAlex.
- Unveiling the molecular mechanism of Qingwen Baidu decoction against dengue fever: an integrated study of bioinformatic analysis, machine learning and network pharmacology.Functional & integrative genomics · 2026Article
- Computational identification of antigens and development of a multi-epitope vaccine for bacterial vaginosis caused by Gardnerella vaginalis.Amino acids · 2026Article
- Network pharmacology, molecular simulation, and binding free energy calculation-based investigation of Neosetophomone B revealed key targets for the treatment of cancer.Frontiers in pharmacology · 2024Article
- Exploring and targeting potential druggable antimicrobial resistance targets ArgS, SecY, and MurA in Staphylococcus sciuri with TCM inhibitors through a subtractive genomics strategy.Functional & integrative genomics · 2023Article
- Analogues of Pyrimidine Nucleosides as Mycobacteria Growth Inhibitors.Microorganisms · 2022Review
- MMV-db: vaccinomics and RNA-based therapeutics database for infectious hemorrhagic fever-causing mammarenaviruses.Database : the journal of biological databases and curation · 2021Article
- Evaluation of the Whole Proteome ofFrontiers in medicine · 2021Article
- Structural and Genomic Insights Into Pyrazinamide Resistance inFrontiers in molecular biosciences · 2021Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Tuberculosis is still one of the top 10 causes of death worldwide, particularly with the emergence of multidrug-resistant tuberculosis. As the most effective first-line anti-tuberculosis drug, pyrazinamide also develops resistance due to the mutation in the pncA gene. Among these mutations, seven mutations at positions F94L, F94S, K96N, K96R, G97C, G97D, and G97S are classified as high-level resistance mutations. However, the resistance mechanism of Mtb to PZA (pyrazinamide) caused by these mutations is still unclear. In this work, we combined molecular dynamics simulation, molecular mechanics/generalized-Born surface area calculation, principal component analysis, and free energy landscape analysis to explore the resistance mechanism of Mtb to PZA due to F94L, F94S, K96N, K96R, G97C, G97D, and G97S mutations, as well as compare interaction changes in wild-type and mutant PZA-bound complexes. The results of molecular mechanics/generalized-Born surface area calculations indicated that the binding free energy of PZA with seven mutants decreased. In mutant systems, the most significant interactions with His137 and Cys138 were lost. Besides, PCA and FEL confirmed significant variations in the protein dynamics during the simulation specifically by altering the Fe
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