Probing the chemical interaction space governed by 4-aminosubstituted benzenesulfonamides and carbonic anhydrase isoforms

Research in Pharmaceutical Sciences
Behnam Rasti, Yeganeh Entezari Heravi

Abstract

Isoform diversity, critical physiological roles and involvement in major diseases/disorders such as glaucoma, epilepsy, Alzheimer's disease, obesity, and cancers have made carbonic anhydrase (CA), one of the most interesting case studies in the field of computer aided drug design. Since applying non-selective inhibitors can result in major side effects, there have been considerable efforts so far to achieve selective inhibitors for different isoforms of CA. Using proteochemometrics approach, the chemical interaction space governed by a group of 4-amino-substituted benzenesulfonamides and human CAs has been explored in the present study. Several validation methods have been utilized to assess the validity, robustness and predictivity power of the proposed proteochemometric model. Our model has offered major structural information that can be applied to design new selective inhibitors for distinct isoforms of CA. To prove the applicability of the proposed model, new compounds have been designed based on the offered discriminative structural features.

References

Sep 12, 2007·Bioinformatics·M A LarkinD G Higgins
Aug 13, 2008·Journal of Chemical Information and Modeling·Angel DuránManuel Pastor
Oct 23, 2013·Sub-cellular Biochemistry·Robert McKenna, Claudiu T Supuran
Dec 19, 2017·Chemical Biology & Drug Design·Behnam Rasti, Seyyedeh Shirin Shahangian

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Software Mentioned

PLS Toolbox
ClustalW2
GA
Pentacle
SYBYL Molecular
ALMOND
SYBYL7
AMANDA

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