Next Article in Journal
Application of an Amine Functionalized Biopolymer in the Colonic Delivery of Glycyrrhizin: A Design and In Vivo Efficacy Study
Previous Article in Journal
A QSAR Study of Matrix Metalloproteinases Type 2 (MMP-2) Inhibitors with Cinnamoyl Pyrrolidine Derivatives
Article Menu

Article Versions

Export Article

Open AccessArticle
Sci. Pharm. 2012, 80(2), 283-294; doi:10.3797/scipharm.1112-09

Pharmacophore Identification and QSAR Studies on Substituted Benzoxazinone as Antiplatelet Agents: kNN-MFA Approach

Drug Development Sciences Group, Department of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur Maharashtra, 416013, India
*
Author to whom correspondence should be addressed.
Received: 11 December 2011 / Accepted: 26 February 2012 / Published: 26 February 2012
Download PDF [361 KB, uploaded 29 September 2016]

Abstract

The three-dimensional quantitative structure–activity relationship (3D-QSAR) and pharmacophore identification studies on 28 substituted benzoxazinone derivatives as antiplatelet agents have been carried out. Multiple linear regression (MLR) method was applied for QSAR model development considering training and test set approaches with various feature selection methods. Stepwise (SW), simulated annealing (SA) and genetic algorithm (GA) were applied to derive QSAR models which were further validated for statistical significance and predictive ability by internal and external validation. The results of pharmacophore identification studies showed that hydrogen bond accepters, aromatic and hydrophobic, are the important features for antiplatelet activity. The selected best 3D kNN-MFA model A has a training set of 23 molecules and test set of 5 molecules with validation (q2) and cross validation (pred_r2) values 0.9739 and 0.8217, respectively. Additionally, the selected best 3D QSAR (MLR) model B has a training set of 23 molecules and test set of 5 molecules with validation (r2) and cross validation (pred_r2) values of 0.9435 and 0.7663, respectively, and four descriptors at the grid points S_123, E_407, E_311 and H_605. The information rendered by 3D-QSAR models may lead to a better understanding and designing of novel potent antiplatelet molecules.
Keywords: QSAR; Anti-platelet; Drug design; kNNMFA QSAR; Anti-platelet; Drug design; kNNMFA
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

CHOUDHARI, P.B.; BHATIA, M.S.; JADHAV, S.D. Pharmacophore Identification and QSAR Studies on Substituted Benzoxazinone as Antiplatelet Agents: kNN-MFA Approach. Sci. Pharm. 2012, 80, 283-294.

Show more citation formats Show less citations formats

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Sci. Pharm. EISSN 2218-0532 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top