Abstract
INTRODUCTION:
Over a decade, a large number of selective cyclooxygenase-2 (COX-2) inhibitors with diverse chemical characteristics have been designed but only a few have emerged as drugs.
MATERIALS AND METHODS:
In the present study, two-dimensional-quantitative structure-activity relationship (2D-QSAR) studies were performed on a set of 43 novel derivatives of diaryl furanone using V-Life Molecular Design Suite (MDS 3.5) QSAR plus module using multiple linear regression (MLR) and Partial Least Square (PLS) regression methods against a COX-2 enzyme.
RESULTS AND DISCUSSION:
PLS method has displayed a very significant prediction results. QSAR model was generated by a training set of 33 molecules with correlation coefficient (r2) of 0.7695, cross-validated correlation coefficient (q2) of 0.5359 and F test of 23.3734. The estate contribution, chi, hydrophobic, and alignment-independent descriptors were major contributors.
CONCLUSION:
2D-QSAR model result showed the positive contribution of oxygen atoms and negative contribution of rotatable bonds and distance between double bonds toward biological activity.
Recommended Citation
Chikkamath, Manjula K.; Huded, Pratibha M.; Kokatnur, Swetha S.; Menasinakai, Akshata S.; and Palkar, Mahesh B.
(2018)
"Two-dimensional-quantitative structure-activity relationship studies of a novel series of diaryl furanone derivatives An approach to design selective and effective cyclooxygenase-2 inhibitors,"
Indian Journal of Health Sciences and Biomedical Research KLEU: Vol. 11:
Iss.
1, Article 6.
DOI: https://doi.org/10.4103/kleuhsj.ijhs_289_16
Available at:
https://kleijhsbr.researchcommons.org/journal/vol11/iss1/6
Pages
28
Last Page
41
Copyright
© 2018 Indian Journal of Health Sciences and Biomedical Research KLEU | Published by Wolters Kluwer – Medknow