ArticleBioinformation2019
Molecular docking based virtual screening of carbonic anhydrase IX with coumarin (a cinnamon compound) derived ligands.
Article in Bioinformation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Carbonic anhydrase under the computational lens: a review of advances, challenges, and future directions.Journal of molecular modeling · 2026Review
- A Marine Anticancer Cinnamyloxyl Derivative with Unique Binding Sites at Carbonic Anhydrase IX (CAIX) Inhibits Adenocarcinomic A549 Cells.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Disease-Ligand Identification Based on Flexible Neural Tree.Frontiers in microbiology · 2022Article
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Authors and funding
7 authors.
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No grant is acknowledged in the PubMed record.
Abstract
It is of interest to design carbonic anhydrase IX (CAIX) inhibitors with improved features using molecular docking based virtual high through put screening of ligands. Coumarin (a cinnamon compound with pharmacological activity) is known as a potent phytal compound blocking tumor growth. Hence, a series of 17 coumarin derivatives were designed using the CHEMSKETCH software for docking analysis with CAIX. The catalytic site analysis of CAIX for binding with ligand molecules was completed using the SCHRODINGER package (2009). Thus, 17 ligands with optimal binding features with CAIX were selected following the calculation of ADME/T properties. We report ligands #41, #42, #19 and #15 showed good docking score, glide energy and hydrogen bond interactions without vdW clash. We further show that N-(3,4,5-trimethoxy-phenylcarbamoylmethyl) designated as compound #41 have the highest binding energy (-61.58) with optimal interactions with the catalytic residues (THR 199, PRO 201, HIS 119, HIS 94) of CAIX.
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