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Asian Journal of Research in Pharmaceutical Science
Year : 2017, Volume : 7, Issue : 4
First page : ( 227) Last page : ( 234)
Print ISSN : 2231-5640. Online ISSN : 2231-5659.
Article DOI : 10.5958/2231-5659.2017.00036.4

Predicting the Anti-Inflammatory Activity of Novel 5-Phenylsulfamoyl-2(2-Nitroxy) (Acetoxy) Benzoic acid derivatives using 2D and 3D-QSAR (kNN-MFA) Analysis

Madhawai Kiran*, Dr. Rishipathak Dinesh, Dr. Chhajed Santosh, Dr. Kshirsagar Sanjay

Department of Pharmaceutical Chemistry, MET's IOP, Bhujbal Knowledge City, Adgaon, Nashik-422003, India

*Corresponding Author E-mail: kiranmadhawai777@gmail.com

Online published on 2 June, 2018.


The quantitative structure-activity relationship (QSAR) analyses were carried out for a series of new side chain modified 5-phenylsulfamoyl-2-(2-nitroxy) (acetoxy) benzoic acid derivatives to find out the structural requirements of their anti-inflammatory activities. The statistically significant best 2D QSAR models for antiinflammatory activity having correlation coefficient (r2) = 0.897 and cross validated squared correlation coefficient (q2) = 0.701 with external predictive ability (pred_r2) = 0.390 were developed by multiple linear regression coupled with genetic algorithm (GA-MLR) and stepwise (SW-MLR) forward algorithm, respectively. The results of the present study may be useful on the designing of more potent analogues as antimalarial agents.



QSAR, 5-phenylsulfamoyl-2-(2-nitroxy) (acetoxy) benzoic acid, Anti-inflammatory, MLR, Genetic algorithm.


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