Research Articles

2018  |  Vol: 4(5)  |  Issue: 5 (September- October)  |
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


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

Manuscript Management System
Submit Article Subscribe Most Popular Articles Join as Reviewer Email Alerts Open Access
Our Another Journal
Another Journal
Call for Paper in Special Issue on

Call for Paper in Special Issue on