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3D-QSAR CoMFA Studies on Benzenesulfonamides with Benzimidazole Moieties as Inhibitors of Carbonic Anhydrases XII as Antitumor Agents

[ Vol. 15 , Issue. 1 ]

Author(s):

Shalini Singh*   Pages 68 - 76 ( 9 )

Abstract:


Introduction: In recent times, a new very significant research area has developed and obtained the potential use of Carbonic Anhydrase inhibitors as Antitumor agents.

Methods: A series of sulfonamides and Benzenesulfonamides with benzimidazole moieties to inhibit CSXII was considered in this study.

Results and Conclusion: The best model was obtained with a predictive r2 value of 0.678 and cross validated coefficient q2 value as 0.529 in tripos CoMFA region. The paper shows that the electrostatic and steric effects are important features in Carbonic Anhydrase XII inhibition for the investigated compounds. The effort has been undertaken to search for the structural aspects of bioactive molecules.

Keywords:

3D-QSAR CoMFA, carbonic anhydrase inhibitors, human membrane associated isoform (CAXII), sulfonamides.

Affiliation:

QSAR & Cheminformatics Laboratory, Department of Chemistry, Bareilly College,(U.P.) Bareilly



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