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Electrophilicity index as a possible descriptor of biological activity.

Abstract：

:The purpose of this study is to probe the suitability of DFT based chemical reactivity parameter, electrophilicity index as a possible biological activity descriptor in the development of QSAR. Testosterone derivatives with activity described in terms of various biological activity parameters and the estrogen derivatives by relative binding affinity (RBA) values have been selected as model systems. The implications for the ability of electrophilicity to describe the biological activities are discussed. From the results it is possible to observe that electrophilicity index may be suitable to effectively describe the biological activity.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Parthasarathi R,Subramanian V,Roy DR,Chattaraj PK

doi

10.1016/j.bmc.2004.08.013

subject

Has Abstract

pub_date

2004-11-01 00:00:00

pages

5533-43

issue

21

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(04)00612-1

journal_volume

12

pub_type

杂志文章

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