ArticleEuropean journal of medicinal chemistry2017
QSAR-driven design, synthesis and discovery of potent chalcone derivatives with antitubercular activity.
Article in European journal of medicinal chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers, 1 of them a synthesis that pooled it.
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Who cites it
40 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Discovery of Novel Inhibitors of Cruzain Cysteine Protease ofCurrent medicinal chemistry · 2024Pooled it
- Flavonoids in treatment of tuberculosis: from molecular mechanisms to structure activity relationships.Molecular biology reports · 2026Review
- Discovery of a Potent and Selective MAO-B Inhibitor From a Donepezil-Linked Chalcone Library With Promising Antiparkinsonian Activity.Drug development research · 2026Article
- Intracellular and Extracellular Efficacy of Homoisoflavone Derivatives Against Mycobacterium Tuberculosis: Progress Toward Novel Antitubercular Agents.ChemMedChem · 2025Article
- Improved Machine Learning Predictions of EC50s Using Uncertainty Estimation from Dose-Response Data.Journal of chemical information and modeling · 2025Article
- Chalcones as Emerging Antibacterial Scaffolds: A Mini Review.Mini reviews in medicinal chemistry · 2025Review
- Design and Synthesis of Pyridyl and 2-Hydroxyphenyl Chalcones with Antitubercular Activity.Molecules (Basel, Switzerland) · 2024Article
- Introducing CRAFT: The Center for Research and Advancement in Fragments and molecular Targets.ACS medicinal chemistry letters · 2024Article
- Design, synthesis and neuraminidase inhibitory activity of 4-methyl-5-(3-phenylacryloyl) thiazoles.Molecular diversity · 2024Article
- Review
- Butein Increases Resistance to Oxidative Stress and Lifespan with Positive Effects on the Risk of Age-Related Diseases inAntioxidants (Basel, Switzerland) · 2024Article
- Design and Synthesis of Novel α-Methylchalcone Derivatives, Anti-Cervical Cancer Activity, and Reversal of Drug Resistance in HeLa/DDP Cells.Molecules (Basel, Switzerland) · 2023Article
- Review
- Advances in the Synthesis of Heteroaromatic Hybrid Chalcones.Molecules (Basel, Switzerland) · 2023Review
- Identification of a Family of Glycoside Derivatives Biologically Active againstPharmaceuticals (Basel, Switzerland) · 2023Article
- Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.Frontiers in pharmacology · 2023Review
- Design, Synthesis, anticancer evaluation and in silico studies of 2,4,6-trimethoxychalcone derivatives.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2023Article
- Synthesis, Anticancer and Antitubercular Properties of New Chalcones and Their Nitrogen-Containing Five-Membered Heterocyclic Hybrids Bearing Sulfonamide Moiety.International journal of molecular sciences · 2022Article
- Two Important Anticancer Mechanisms of Natural and Synthetic Chalcones.International journal of molecular sciences · 2022Review
- Batched Bayesian Optimization for Drug Design in Noisy Environments.Journal of chemical information and modeling · 2022Article
Corrections and comments
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Authors and funding
11 authors.
Funding
Abstract
New anti-tuberculosis (anti-TB) drugs are urgently needed to battle drug-resistant Mycobacterium tuberculosis strains and to shorten the current 6-12-month treatment regimen. In this work, we have continued the efforts to develop chalcone-based anti-TB compounds by using an in silico design and QSAR-driven approach. Initially, we developed SAR rules and binary QSAR models using literature data for targeted design of new heteroaryl chalcone compounds with anti-TB activity. Using these models, we prioritized 33 compounds for synthesis and biological evaluation. As a result, 10 heteroaryl chalcone compounds (4, 8, 9, 11, 13, 17-20, and 23) were found to exhibit nanomolar activity against replicating mycobacteria, low micromolar activity against nonreplicating bacteria, and nanomolar and micromolar against rifampin (RMP) and isoniazid (INH) monoresistant strains (rRMP and rINH) (<1 μM and <10 μM, respectively). The series also show low activity against commensal bacteria and generally show good selectivity toward M. tuberculosis, with very low cytotoxicity against Vero cells (SI = 11-545). Our results suggest that our designed heteroaryl chalcone compounds, due to their high potency and selectivity, are promising anti-TB agents.
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