Electrophilicity index as a possible descriptor of biological activity.
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.
Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India.
R
R
Parthasarathi
V
V
Subramanian
D R
DR
Roy
P K
PK
Chattaraj
D000818:Animals; D019295:Computational Biology / Q000379:methods; D004967:Estrogens / Q000737:chemistry* / Q000502:physiology*; D006801:Humans; D008954:Models, Biological; D008956:Models, Chemical; D011485:Protein Binding / Q000502:physiology; D021281:Quantitative Structure-Activity Relationship; D013739:Testosterone / Q000737:chemistry* / Q000502:physiology*
D004967:Estrogens; D013739:Testosterone