ArticleBMC chemistry2025
Entrance-channel plugging by natural sulfonamide antibiotics yields isoform-selective carbonic anhydrase IX inhibitors: an integrated in silico/ in vitro discovery of the lead SB-203207.
Article in BMC chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Explainable Multi-Isoform QSAR, PubChem Concordance, and Applicability-Domain-Guided Prioritization of Selective Human Carbonic Anhydrase I, II, IX, and XII Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
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Authors and funding
8 authors.
Funding
Abstract
Carbonic anhydrase IX (CA IX) is a hypoxia-induced pH regulator whose over-expression drives tumor progression and therapy resistance. Most CA inhibitors rely on zinc chelation and lack isoform selectivity, limiting clinical utility. Here we combined structure-based docking, 200 ns molecular-dynamics simulations and steady-state enzyme kinetics to assess four rare sulfonamide/sulfone natural products (altemicidin, SB-203207, SB-203208 and sulfadixiamycin A) as non-classical CA IX blockers. Docking located every ligand at the mouth of the catalytic funnel (- 7.2 to - 9.4 kcal mol⁻¹) without coordinating Zn²⁺. MD-derived free-energy landscapes and MM/PBSA calculations confirmed durable entrance-bound complexes for SB-203207/208 and sulfadixiamycin A (ΔG
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