ArticlePloS one2022
Antitubercular activity assessment of fluorinated chalcones, 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives: In vitro, molecular docking and in-silico drug likeliness studies.
Article in PloS one, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed, 32 citations in OpenAlex.
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- Comprehensive Computational Study of a Novel Chromene-Trione Derivative Bioagent: Integrated Molecular Docking, Dynamics, Topology, and Quantum Chemical Analysis.International journal of molecular sciences · 2025Article
- Biological evaluation and molecular docking studies of novel aza-acyclic nucleosides as putative antimicrobial, anticancer, and antioxidant agents.BMC chemistry · 2025Article
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- In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents.Scientific reports · 2025Article
- Pharmaceutical properties of novel 3-((diisopropylamino)methyl)-5-(4-((4-(dimethylamino) benzylidene) imino) phenyl)-1,3,4-oxadiazole-2(3 H)-thione.Scientific reports · 2025Article
- Cracking the code: the clinical and molecular impact of aminopyridines; a review (2019-2024).RSC advances · 2025Review
- Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations.Frontiers in chemistry · 2025Article
- Challenging the Biginelli scaffold to surpass the first line antitubercular drugs:Journal of enzyme inhibition and medicinal chemistry · 2024Article
- QSAR, molecular docking, and pharmacokinetic analysis of thiosemicarbazone-indole compounds targeting prostate cancer cells.Journal of Taibah University Medical Sciences · 2024Article
- Recent advances on anticancer and antimicrobial activities of directly-fluorinated five-membered heterocycles and their benzo-fused systems.RSC advances · 2024Review
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- Exploring novel Apalutamide analogues as potential therapeutics for prostate cancer: design, molecular docking investigations and molecular dynamics simulation.Frontiers in chemistry · 2024Article
Corrections and comments
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Authors and funding
8 authors at 7 institutions in 5 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of newer previously synthesized fluorinated chalcones and their 2-amino-pyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives were screened for their in vitro antitubercular activity and in silico methods. Compound 40 (MIC~ 8 μM) was the most potent among all 60 compounds, whose potency is comparable with broad spectrum antibiotics like ciprofloxacin and streptomycin and three times more potent than pyrazinamide. Additionally, compound 40 was also less selective and hence non-toxic towards the human live cell lines-LO2 in its MTT assay. Compounds 30, 27, 50, 41, 51, and 60 have exhibited streptomycin like activity (MIC~16-18 μM). Fluorinated chalcones, pyridine and pyran derivatives were found to occupy prime position in thymidylate kinase enzymatic pockets in molecular docking studies. The molecule 40 being most potent had shown a binding energy of -9.67 Kcal/mol, while docking against thymidylate kinase, which was compared with its in vitro MIC value (~8 μM). These findings suggest that 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives are prospective lead molecules for the development of novel antitubercular drugs.
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