Carbonic Anhydrase II Library
ChemDiv presents a novel library of 5,000 compounds towards Carbonic Anhydrase (CA) II.
Carbonic anhydrase II library is a set of compounds belonging to the sulfonamides, mercaptans and phenols aimed at modulating of Carbonic anhydrase II activity.
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
