Molecular Docking and Synthesis of Sulfonylurea derivatives Targeting the Carbonic Anhydrase XII Enzyme as Potential Anticancer agents

Most studies indicate the importance role of CAs in cancer biology, particularly in regulation of the cancer microenvironment, oncogenic growth, and spread of malignant. The importance of our research is the synthesis of sulfonylurea compounds that inhibit the carbonic anhydrase isozyme XII, which is an important isozyme that plays a major role in progress of many cancers. Molecular modeling of studied compounds was carried out by Molegro virtual Docker (MVD) targeting carbonic anhydrase isozyme XII and binding energy calculated to select the most preferred compound. The highest binding energy of the studied compounds was -162.85 Kcal/mol (compound B2) comparing with the standard ligand -113.46kcal/mol and the reference ligand (AZM)-120.97kcal/mol. Several of these compounds were synthesized in a new way with good yields between 82.0-87.5% by reacting sulfonyl chloride derivatives with phenyl urea derivatives/urea in alkaline solution of acetone and TEA. The physicochemical characteristics and identification of synthesized compounds were determined by various analytical methods such as Ir spectro , Mass spectro and Nuclear resonance.