QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

Evie Kama Lestari; Agus Dwi Ananto; Maulida Septiyana; Saprizal Hadisaputra

doi:10.29303/aca.v2i2.12

QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

Authors

Evie Kama Lestari , Agus Dwi Ananto , Maulida Septiyana , Saprizal Hadisaputra

DOI:

10.29303/aca.v2i2.12

Published:

2019-08-15

Issue:

Vol. 2 No. 2 (2019)

Keywords:

QSAR, meisoindigo, anticancer.

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Lestari, E. K., Ananto, A. D., Septiyana, M., & Hadisaputra, S. (2019). QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent. Acta Chimica Asiana, 2(2), 114–121. https://doi.org/10.29303/aca.v2i2.12

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Abstract

A quantitative structure-activity relationship (QSAR) analysis of meisoindigo derivatives as a breast anticancer has been carried out. This study aimed to obtain the best QSAR model in order to design new meisoindigo based compounds with best anticancer activity. The semiempirical PM3 method was used for descriptor calculation. The best QSAR model was built using multilinear regression (MLR) with enter method. It was found that there were 19 new meisoindigo derivativeswith better predictive a potent anticancer agent. The best compound was (E)-2-(1-((3-ethylisoxazol-5-yl)methyl)-2-oxoindolin-3-ylidene)-N-(4-methoxyphenyl)acetamide with the value of IC₅₀5.31144 x10^-15(Î¼M).

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QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

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