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A DFT study of the inhibition of FMS-like tyrosine kinase 3 and the antiproliferative activity against MV4-11 cells by N-(5-(tert-butyl)isoxazol-3- yl)-N├ó┬?┬?-phenylurea analogs | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

A DFT study of the inhibition of FMS-like tyrosine kinase 3 and the antiproliferative activity against MV4-11 cells by N-(5-(tert-butyl)isoxazol-3- yl)-N├ó┬?┬?-phenylurea analogs

Author(s): Juan S. G├â┬â├ć┬ĺ├â┬é├é┬│mez-Jeria and Richard Salazar

We performed an analysis of the relationships between the electronic structure of N-(5-(tert-butyl)isoxazol-3-yl)-N’- phenylurea analogs and two activities: the inhibition of FMS-like tyrosine kinase 3 and the antiproliferative action against MV4-11 cells. The electronic structure of all molecules was calculated within the Density Functional Theory at the B3LYP/6-31g(d,p) level with full geometry optimization. For each biological activity linear multiple regression analysis techniques were employed to find the best relationship between the biological activities and local atomic reactivity indices belonging to a common skeleton. We found statistically significant results for both activities. The corresponding partial pharmacophores are presented. Both biological processes seem to be orbitaland geometrical-controlled.


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