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

Medicinal and Computational Chemistry Dept., ChemDiv, Inc.
12760 High Bluff Dr, San Diego, CA, 92130
Phone: + 1 916 234 0888
Fax: +1 858 794 4931
Email: ChemDiv@chemdiv.com