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Carbonic Anhydrase II Library

Carbonic Anhydrase II Library

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Description
ChemDiv designed novel library of 5000 compounds towards Carbonic Anhydrase (CA) II

Carbonic Anhydrase (CA) II
  • CA as zinc-containing metalloenzymes are involved in many physiological processes: respiration, CO2 transfer, bone resorption, calcification, and others
  • CA inhibitors could have potential as anti-epileptic, anti-obesity, anticancer and anti-infective drugs
  • Number of CAII inhibitors are approved as drugs:
  • Dorzolamide – treats elevated intraocular pressure
  • Methazolamide – used as a diuretic
  • Topiramate – anti-epileptic drug used to manage seizures and prevent migraines

Statistics
  • More than 650 (189) publications indexed in the Pubmed database since 2018 (2020)
  •  More than 50 (24) distinct publications have deposited structures in the PDB database since 2018 (2020)
  • More than 12k associated bioactivities (ChEMBL 27)



The main steps of ACII Virtual Screening
  • Substructure search for desirable chemotypes
  • Docking of ~10K compounds from ChemDiv Stock to the binding site of ACII
  • Selection of ~6k compounds with ICM docking scores < -20.0 and Flare scores < -7
  • Calculation of electrostatic complimentarity™️ and selection of ~5k compounds with correlation > (0.1)
  • Prediction of physicochemical properties by ICM models
  • Final selection of ACII targeted library results in ~5K compounds
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