QSAR STUDIES ON HUMAN CARBONIC ANHYDRASE II INHIBITORS.

Wani, Tanvi V.; Toraskar, Mrunmayee P.

Carbonic anhydrase II is one of the forms of human α carbonic anhydrases which are ubiquitous metalloenzymes that catalyze inter-conversion of carbon dioxide and water to bicarbonate and proton, overexpression of which leads to disorders such as glaucoma. 2D and 3D Quantitative Structure Activity Relationship studies were carried out on previously synthesized series of sulfanilamide derivatives by VLife MDS software using stepwise variable, multi-linear regression and k-nearest neighbor molecular field analysis methods. 2D-QSAR model depicts contribution of halogens (such as chlorine and fluorine), methylene and oxygen atoms to inhibition of human carbonic anhydrases II activity. Using k-nearest neighbor molecular field analysis method two 3D-QSAR models (model A and B) were generated from which model A was found to be the best validated model with q2 (0.9494), pred_r2 (0.7367) and q2_se (0.2037). It displayed the fact that the inhibitory action of sulfanilamide derivatives against human carbonic anhydrases II is influenced by hydrophobicity and electro positivity.

CARBONIC anhydrase inhibitors; CARBON dioxide in water; STRUCTURE-activity relationships; CARBONIC anhydrase; K-nearest neighbor classification

Indian Drugs, 2021, Vol 58, Issue 11, p18

0019-462X

Academic Journal

10.53879/id.58.11.12350