3D QSAR AND DOCKING STUDY OF INDOLE DERIVATIVES AS SELECTIVE COX-2 INHIBITORS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2019, Vol 11, Issue 4
Abstract
Objective: Non-steroidal anti-inflammatory agents (NSAIDs) continue to be one of the most widely used groups of therapeutic agents. QSAR (quantitative structure-activity relationship) approach is a very useful and widespread technique for drug design. 3D QSAR facilitates evaluation of three-dimensional molecular fields around molecules and generates a relationship of these fields' values with the activity. Methods: 3D QSAR study was performed on selected twenty-four compounds from synthesized indole derivatives using the stepwise variable selection k-nearest neighbor (kNN) molecular field analysis approach for indicating the contribution of the steric and electronic field for activity. The docking study was performed to further confirm the binding affinity of synthesized molecules (ligands) to COX-2 enzyme as well as to study binding nature. Results: Statistically significant model was generated using VLife Molecular Design Suite 3.5 software with cross-validated correlation coefficient q2 of 0.9461 and high predictive correlation coefficient (Pred_r2) of 0.8782 indicating that the model is robust. The results of docking study suggest that the synthesized compounds have a comparable binding affinity with the COX-2 enzyme. Conclusion: The present study may prove to be helpful in the development and optimization of existing indole derivatives as anti-inflammatory agents with selective COX-2 inhibition.
Authors and Affiliations
Rajashree Chavan, HARINATH MORE
Keywords
Related Articles
- EP ID EP565405
- DOI 10.22159/ijpps.2019v11i4.31891
- Views 93
- Downloads 0
IMPLEMENTATION OF QBD APPROACH TO DEVELOP AND VALIDATE ANALYTICAL METHOD FOR SIMULTANEOUS ESTIMATION OF DULOXETINE HYDROCHLORIDE AND METHYLCOBALAMIN IN PHARMACEUTICAL DOSAGE FORM BY HPTLC METHOD
Objective: To develop and validate High-Performance Thin Layer Chromatography (HPTLC) analytical method for the determination of Duloxetine Hydrochloride (DUL) and Methylcobalamin (MEC) in the standard mixture and pharma...
AN OVERVIEW OF RECOMBINANT VACCINE TECHNOLOGY, ADJUVANTS AND VACCINE DELIVERY METHODS
Development of an effective vaccine is of paramount important in disease prevention and control. As such, recombinant technology can serve as a gateway for the development of safe and effective vaccines that can be deliv...
ANTIBACTERIAL ACTIVITIES OF SCYTONEMA HOFMAN EXTRACTS AGAINST HUMAN PATHOGENIC BACTERIA
Objective: The present study is focused, to evaluate the effectiveness of organic solvent or aqueous extracts of Scytonema hofman against some human bacterial pathogens.Methods: The aqueous and organic solvent extracts o...
IDENTIFICATION OF POTENTIAL NOVEL EGFR INHIBITORS USING A COMBINATION OF PHARMACOPHORE AND DOCKING METHODS
Objective: Identifying new inhibitors of Epidermal Growth Factor Receptor (EGFR) by virtual screening using a pharmacophore model followed by docking. Methods: A pharmacophore model was developed using a dataset of 77 ch...
STABILITY STUDIES ON FLUCLOXACILLIN SODIUM IN RECONSTITUTED ORAL SUSPENSIONS
Objective: Stability studies on flucloxacillin sodium in reconstituted oral suspensions were carried out. The experiment sought to investigate the effects that the different types of water for reconstitution and differen...