2D QSAR STUDY OF INDOLE DERIVATIVES AS SELECTIVE COX-2 INHIBITORS
Journal Title: International Journal of Pharmaceutical Sciences and Research (IJPSR) - Year 2019, Vol 10, Issue 7
Abstract
The NSAIDs are popular in reducing acute and chronic inflammation as they have no abuse liability. QSAR (Quantitative structure-activity relationship) approach is a very useful and widespread technique for drug design. 2D QSAR models are based on descriptors derived from a two-dimensional graph representation of a molecule. The 2D QSAR study was performed on selected twenty-four compounds from synthesized indole derivatives for elucidating the structural requirements for COX-2 inhibition using multiple linear regression method. Statistically, significant models were generated using VLife Molecular Design Suite 3.5 software. The physicochemical parameters contributed significantly to biological activity. Amongst all the models generated, model 3 was found to be best with high r2 (squared correlation coefficient) of 0.9382. Model is robust as q2 (cross-validated squared correlation coefficient) value is also high as 0.8557 with good predictive power as indicated by pred_r2 = 0.7443. The model showed two alignment independent (AI) descriptors T_2_O_0 and T_2_N_7 as well as two physicochemical descriptors –ve Potential Surface Area and SA Most Hydrophobic contributing for activity. 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
R. S. Chavan et al.
Keywords
Related Articles
- EP ID EP607402
- DOI 10.13040/IJPSR.0975-8232.10(7).3378-85
- Views 90
- Downloads 0
IN-SILICO MOLECULAR DOCKING ANALYSIS OF ISOLATED HOMOISOFLAVANONES FROM BULBS OF LEDABOURIA REVOLUTA AS GABAA RECEPTOR INHIBITORS
γ-Aminobutyric acid (GABA) is the major inhibitory neurotransmitter in the vertebrate central nervous system (CNS); it activates the GABAA receptors that play a role in epilepsy. Targeting GABAA receptors through specifi...
SYNTHESIS OF PURE AND BIO MODIFIED CALCIUM OXIDE (CaO) NANOPARTICLES USING WASTE CHICKEN EGG SHELLS AND EVALUATION OF ITS ANTIBACTERIAL ACTIVITY
Calcium oxide nanoparticles (CaO NPs) gain great value in the areas of energy storage and drug delivery systems. Due to good porosity, it finds its part in storage systems and its biocompatibility earns it a good value i...
TOWARDS SUCCESSFUL ADAPTATION OF PLASMODIUM KNOWLESI TO LONG-TERM IN-VITRO CULTURE IN HUMAN ERYTHROCYTES
Plasmodium knowlesi, a simian malaria parasite, is widely used as a malaria model and now characterized as a clinically significant parasite that can lead to outbreaks throughout most countries in Southeast Asia. Despite...
POST TRAUMATIC STRESS DISORDER AND THE TOXICOLOGY OF CANNABIS SATIVA
Many young men, women, and even the elderly are addicted to Cannabis intake abuse despite its predictable toxicological consequences. In this paper, we studied the toxic effects of oral administration of methanol extract...
PHARMACOLOGICAL POTENTIAL OF POLYHERBAL COMBINATION FOR THE TREATMENT OF GLOMERULONEPHRITIS IN ALBINO RATS
The polyherbal combination was prepared by using aqueous and methanol root extracts of A. officinalis, B. diffusa, C. papaya, C. fistula, C. intybus, F. hispida, F. indica, C. nurvala, S. virgaurea and V. negundo in equa...