Research Title: A quantitative structure-antioxidant relationship model for 1,3,4-oxadiazole derivatives using PLS regression

Author: Salim N. A. Saber, Hikmat A . Mohamad, Abdo M. Al-Fakih and Madzlan Aziz

Abstract: Antioxidants can control the generation of free radical by terminating the reaction chain. 1,3,4-oxadizol derivatives are the most important heterocyclic compounds which exhibit antioxidant activity. This study aims to build a reliable quantitative structure antioxidant relationship (QSAR) model of 1,3,4-Oxadiazol derivatives using iPLS as a variable selection method, and PLS as a regression method. The QSAR model was developed based on the correlation
between the antioxidant activities in DPPH assay of 65 Oxadiazol derivatives and their molecular descriptors. A total of 9 descriptors that contribute to the antioxidant property are identified and selected. The model was evaluated and validated using several statistical parameters such as r2cal, r2cv, and r2pre. The reliability of QSAR model is confirmed based on the obtained results, i.e. r2 cal (0.95), r2 cv (0.93), and r2 pre (0.87). Based on the findings, the iPLSPLS model can explain 95% variance of antioxidant activity. The result shows that the following descriptors: MAXDN, GATS2m, P_VSA_v_3, Mor24e, Mor27s and E3s are positively correlated with DPPH values, while the VE1_H2, MATS1s and R7s+ have negative correlations with DPPH value. The increasing atomic mass and central symmetric atoms of 1,3,4- Oxadiazol, cause to increase the antioxidant activity. The final QSAR model can be used as a guide to predict free radical scavenger activities of new synthesized 1,3,4-Oxadiazol compounds.

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doi:10.23918/ICASEE2018.03

Proceeding Book of ICASEE

ISBN: 978-9922-9036-1-3

5th year , 7 – 9th April, 2018

Conference Issue