title: Discovery of new potent inhibitors for carbonic anhydrase IX by structure-based virtual screening.
abstract: Through structure-based virtual screening, some dozen of benzene sulfonamides with novel scaffolds are identified as potent inhibitors against carbonic anhydrase (CA) IX with IC50 values ranging from 2.86 to 588.34 nM. Among them, compounds 1 and 9 show high selectivity against tumor-target CA IX over CA II (the selectivity ratios are 21.3 and 136.6, respectively). The possible binding poses of hit compounds are also explored and the selectivity is elucidated by molecular docking simulations. The hit compounds discovered in this work would provide novel scaffolds for further hit-to-lead optimization.
authors.affiliation: State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Liyan
authors.initials: L
authors.lastname: Wang
authors.forename: Chunmei
authors.initials: C
authors.lastname: Yang
authors.forename: Weiqiang
authors.initials: W
authors.lastname: Lu
authors.forename: Li
authors.initials: L
authors.lastname: Liu
authors.forename: Rui
authors.initials: R
authors.lastname: Gao
authors.forename: Sha
authors.initials: S
authors.lastname: Liao
authors.forename: Zhenjiang
authors.initials: Z
authors.lastname: Zhao
authors.forename: Lili
authors.initials: L
authors.lastname: Zhu
authors.forename: Yufang
authors.initials: Y
authors.lastname: Xu
authors.forename: Honglin
authors.initials: H
authors.lastname: Li
authors.forename: Jin
authors.initials: J
authors.lastname: Huang
authors.forename: Weiping
authors.initials: W
authors.lastname: Zhu
mesh_terms: D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004353:Drug Evaluation, Preclinical / Q000379:methods; D006801:Humans; D062105:Molecular Docking Simulation; D013329:Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides