QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF NOVEL PYRAZOLINE DERIVATIVES USING K NEAREST NEIGHBOUR MOLECULAR FIELD ANALYSIS METHOD


Deepali M. Jagdale, Ramaa C. S.

Abstract


Objective: Malonyl CoA decarboxylase (MCD) enzyme plays important role in fatty acid and glucose oxidation. Inhibition of MCD might turn to a novel approach to treat ischemia. The main objective of this research article was to develop a novel pharmacophore for enhanced activity.

Methods: Three-dimensional quantitative structure-activity relationships (3D-QSAR) was performed for pyrazoline derivatives as MCD inhibitors using VLife MDS 4.6 software. The QSAR model was developed using the stepwise 3D-QSAR kNN-MFA method.

Results: The statistical results generated from kNN-MFA method indicated the significance and requirements for better MCD inhibitory activity. The information rendered by 3D-QSAR model may render to better understanding and designing of novel MCD inhibitors.

Conclusion: 3D-QSAR is an important tool in understanding the structural requirements for the design of novel and potent MCD inhibitors. It can be employed to design new drug discovery.


Keywords


3D-QSAR, MCD inhibitors, kNN-MFA model, Stepwise variable selection method

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About this article

Title

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF NOVEL PYRAZOLINE DERIVATIVES USING K NEAREST NEIGHBOUR MOLECULAR FIELD ANALYSIS METHOD

Keywords

3D-QSAR, MCD inhibitors, kNN-MFA model, Stepwise variable selection method

DOI

10.22159/ijpps.2017v9i12.19401

Date

01-12-2017

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 9, Issue 12, 2017 Page: 87-91

Online ISSN

0975-1491

Statistics

15 Views | 4 Downloads

Authors & Affiliations

Deepali M. Jagdale
Department of Pharmaceutical Chemistry, Bharati Vidyapeeth’s College of Pharmacy, sector 8, C. B. D. Belapur, Navi Mumbai, India, 400614
India

Ramaa C. S.
Department of Pharmaceutical Chemistry, Bharati Vidyapeeth’s College of Pharmacy, sector 8, C. B. D. Belapur, Navi Mumbai, India, 400614
India


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