Design of a New Synthetically Accessible Antibacterial Sulfona-mide Through Quantitative Structure-Activity Relationship (QSAR) Studies

Author(s): Daniel F. Kawano, Carlton A. Taft, Carlos H. T. P. da Silva.

Journal Name: Current Physical Chemistry

Volume 6 , Issue 2 , 2016

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Abstract:

Quantitative structure-activity relationship (QSAR) studies are tools used in the design of new drugs, as illustrated by the development of the antibacterial agent norfloxacin and the acetylcholinesterase inhibitor donepezil. Here we demonstrate that the use of 2-D and 3-D descriptors, in association with classical physicochemical descriptors, was suitable to predict the antibacterial activities of sulfonamides and can be used to design new, chemically accessible, and, putatively, more active compounds. The use of freely availa-ble software and web servers makes this protocol a useful and easily implementable pedagogical resource, providing to pharmacy and chemistry students a practical experience with important issues regarding the use of QSAR in drug design.

Keywords: Chemoinformatics, descriptors, drug design, QSAR, sulfonamides, synthetical antibacterial.

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Article Details

VOLUME: 6
ISSUE: 2
Year: 2016
Page: [105 - 114]
Pages: 10
DOI: 10.2174/1877946806666160425161417
Price: $58

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