Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors

Bioorganic & Medicinal Chemistry
2009.0

Abstract

A three-dimensional pharmacophore model of CA IX inhibitors was generated and used to screen the ZINC database of commercially available compounds. The hits were docked in a CA IX homology model. By visualizing the binding mode and score of these compounds, six derivatives were selected and evaluated for their inhibitory potency against CA IX. A highly active CA IX inhibitor was identified which may be used as a lead to design novel such derivatives.

Knowledge Graph

Similar Paper

Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors
Bioorganic & Medicinal Chemistry 2009.0
Discovery of new potent inhibitors for carbonic anhydrase IX by structure-based virtual screening
Bioorganic & Medicinal Chemistry Letters 2013.0
Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore
Bioorganic & Medicinal Chemistry Letters 2011.0
Optimization of heterocyclic substituted benzenesulfonamides as novel carbonic anhydrase IX inhibitors and their structure activity relationship
European Journal of Medicinal Chemistry 2013.0
Successful Virtual Screening for Novel Inhibitors of Human Carbonic Anhydrase:  Strategy and Experimental Confirmation
Journal of Medicinal Chemistry 2002.0
Novel benzoyl thioureido benzene sulfonamides as highly potent and selective inhibitors of carbonic anhydrase IX: optimization and bioactive studies
MedChemComm 2018.0
Structure-based screening for the discovery of new carbonic anhydrase VII inhibitors
European Journal of Medicinal Chemistry 2014.0
Indanesulfonamides as Carbonic Anhydrase Inhibitors. Toward Structure-Based Design of Selective Inhibitors of the Tumor-Associated Isozyme CA IX
Journal of Medicinal Chemistry 2006.0
Phosphoinositide-3-kinase (PI3K) inhibitors: Identification of new scaffolds using virtual screening
Bioorganic & Medicinal Chemistry Letters 2009.0
In Silico-Guided Identification of New Potent Inhibitors of Carbonic Anhydrases Expressed in Vibrio cholerae
ACS Medicinal Chemistry Letters 2020.0