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3D-QSAR Study of Some Heterocyclic Sulfonamide Analogs as hCAII Inhibitors

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Abstract:

Three-dimensional quantitative structure-activity relationship (3-D QSAR) was performed using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques in order to understand the carbonic anhydrase inhibition activity. A large number of 25 structurally and functionally diverse series of aromatic heterocyclic sulfonamides carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, such as hCA II were chosen for the study. Based on the alignment generated by docking conformations, a highly predictive comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were developed with q2 value of 0.532 and 0.486 & r2 value of 0.978 and 0.952, respectively. Further, mapping of contours onto the active site validated each other in terms of residues involved with reference to respective contours. This integrated molecular docking based alignment followed by 3D-QSAR studies should provide further insights to support structure based design of human carbonic anhydrase II inhibitors with improved activity profile.

Keywords: 3D QSAR analysis; 3D-QSAR; Carbonic anhydrase inhibitors; CoMFA; CoMSIA; Comparative Molecular Field Analysis; Docking; Gaster-Huckel method; Gaussian function; Tripos force field; bioactive; hCA II; metallo-enzymes; of leave-one-out method; pharmacophore; sulfonamide group

Document Type: Research Article

DOI: http://dx.doi.org/10.2174/157018012800673001

Affiliations: Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra Ranchi- 835215, India.

Publication date: July 1, 2012

More about this publication?
  • Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.
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