Research Articles

2018  |  Vol: 4(5)  |  Issue: 5 (September- October)  |  https://doi.org/10.31024/ajpp.2018.4.5.9
Computational study of 2,3-disubstituted-4(3H)quinazolinone derivatives as CNS active compounds: QSAR approach

Rakesh Kumar Jaina, Vaibhav Rajoriyab, Varsha Kashawa*

aSVN Institute of Pharmaceutical Sciences, SVN University, Sagar, Madhya Pradesh, India

bDepartment of Pharmaceutical Sciences, Dr. Hari Singh Gour University, Sagar, Madhya Pradesh, India

*Address for Corresponding Author

Dr. (Mrs.) Varsha Kashaw

Prof. & Head

SVN Institute of Pharmaceutical Sciences,

Swami Vivekananda University, Sagar (M.P.) India

Abstract

Objective: Quantitative structure activity relationship (QSAR) model for anticonvulsant activity was developed from a set of twenty seven, 2,3-disubstituted-4(3H)quinazolinone derivatives that exhibited remarkable inhibition by in-vivo locomotor activity in Swiss albino mice using phenytoin as model drug. Material and methods: The 2D-QSAR studies were carried out using the partial least squares (PLS) method coupled with stepwise variable selection, with r2 = 0.9949 and q2 = 0.9761; the 3D-QSAR studies were performed using stepwise variable selection k-nearest-neighbour molecular field analysis (kNN-MF) approach; with cross-validated correlation coefficient (q2) of 0.7818 and a predicted r2 for the external test (pred_r2) of 0.5904. Results and conclusion: Experimental results revealed that the, alignment-independent descriptors, electrostatic and steric field descriptors were significantly correlated to anticonvulsant activity of 2,3-disubstituted-4(3H)quinazolinone derivatives. The results helped to understand the nature of substituent around quinazolinone nucleus, thereby providing new guidelines for the design of novel anticonvulsant drugs.

Keywords: 2D-QSAR, 3D QSAR, anticonvulsant activity, 2,3-disubstituted-(3H)quinazolinone,  PLS method, kNN-MFA method

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