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Global reactivity indexes and nonparametric statistics in the study of the proapoptotic activity of coumarins
Author(s) -
Guerrero Tomás,
ToricesSaucedo Adrián,
Castro María Eugenia,
JuárezCerrillo Sergio F.,
Meléndez Francisco J.,
Matus Myrna H.,
DurandNiconoff J. Sergio
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25902
Subject(s) - reactivity (psychology) , quantitative structure–activity relationship , coumarin , chemistry , nonparametric statistics , molecular descriptor , molecule , computer science , combinatorial chemistry , computational chemistry , computational biology , stereochemistry , mathematics , biology , organic chemistry , econometrics , medicine , alternative medicine , pathology
Coumarins are widely distributed as secondary metabolites and are popular structural motifs among known anticancer agents; their planarity and electronic environment are very important building blocks for bioactive compounds. Due to the broad scope of their biological activity, anticancer properties of these molecules remain an important goal for medicinal chemistry. In this work, the knowledge and understanding of the correlation between electronic environment and global reactivity of a series of hydroxycoumarins lead to develop a statistical model to study the proapoptotic activity of this type of compounds. Thus, the analysis of the charge distribution within the molecule and experimental data of proapoptotic activity of known coumarins are analyzed through a regression model. This model offers the possibility of predicting whether a structural related coumarin will show the desired activity or not, which increases the ability to a target‐directed approach in the development of anticancer therapeutic agents.