Abstract

QSAR ANALYSIS OF STRUCTURALLY SIMILAR 1, 3, 4- OXADIAZOLE/THIADIAZOLE AND 1, 2, 4-TRIAZOLE DERIVATIVES OF BIPHENYL-4-YLOXY ACETIC ACID AS ANTIINFLAMMATORY AGENTS

Ramesh L Sawant*,  Dnyaneshwar B Hardas, Karan K Pawa, Abhishek K Shind

Abstract

Two dimensional (2D) and three dimenstinal (3D) QSAR analysis of series of structurally similar 1, 3, 4- Oxadiazoles /thiadiazole and 1, 2, 4-triazole derivatives of biphenyl-4-yloxy acetic acid as antiinflammatory agents have been done using VLife MDS 4.3 software. The compounds were divided into training and test set. Various models were built by using Partial Least Square (PLS) regression analysis and Principle Component Regression (PCR) analysis. Best QSAR model was selected on the basis of various statistical parameters like square correlation coefficient (r2), cross validated square correlation coefficient (q2) and sequential Fischer test (F). The results of the 2DQSAR models were further compared with 3D-QSAR models generated by Molecular Field Analysis coupled with partial least square (PLS) detecting the substitutional requirements for the favorable anti-inflammatory activity and providing useful information in the characterization and differentiation of their binding sites. The results derived may be useful in further designing novel anti-inflammatory agents prior to synthesis.

Keywords: 2D and 3D QSAR, Descriptors, Anti-inflammatory activity, 1, 3, 4- oxadiazoles/thiadiazole and 1, 2, 4-triazole derivatives of biphenyl-4-yloxy acetic acid.