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Vol. 30 No. 1 (2018): Vol 30 Issue 1

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A QSAR Analysis of Flavone Derivatives of Antimalarial Compounds Based on PM3 Semi-Empirical Method

https://doi.org/10.14233/ajchem.2018.20988
Ruslin Hadanu
Department of Chemistry Education, Faculty of Teacher Training and Education Science, Pattimura University, Ambon, Maluku 97234, Indonesia; Sembilanbelas November Kolaka University, Kolaka-Sulawesi Tenggara 93517, Indonesia

Corresponding Author(s) : Ruslin Hadanu

ruslinhadanu@gmail.com

Asian Journal of Chemistry, Vol. 30 No. 1 (2018): Vol 30 Issue 1

Abstract

The study of flavone as antimalarial compounds have been carried out by as reported earlier, but studies of QSAR for modeling flavone derivatives as new drugs to replace antimalarials that have been resistant not been carried out. The descriptors of QSAR were calculated using PM3 semi-empirical method. The best model of QSAR was determined by MLR approach. Based on the best equation of QSAR models have been designed several new antimalarial compounds that are predicted to have a higher antimalarial activity than the flavone compounds. The best equation of QSAR models have been designed for 39 compounds of flavone derivatives and only 28 compounds of flavone derivatives that can be recommended to be synthesized or isolated from natural materials in the laboratory, i.e. 17-29, 32-33, 35 and 40-51 who have IC50 values as much as 1.151-1.751 μM.

Keywords

Flavone QSAR Antimalarial PM3 MLR
Hadanu, R. (2017). A QSAR Analysis of Flavone Derivatives of Antimalarial Compounds Based on PM3 Semi-Empirical Method. Asian Journal of Chemistry, 30(1), 148–156. https://doi.org/10.14233/ajchem.2018.20988
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