Parthasarathi, R. ; Subramanian, V. ; Roy, D. R. ; Chattaraj, P. K. (2004) Electrophilicity index as a possible descriptor of biological activity Bioorganic & Medicinal Chemistry, 12 (21). pp. 5533-5543. ISSN 0968-0896
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.bmc.2004.08.013
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Electrophilicity; DFT; Biological Activity Descriptor; Testosterone; Estrogen; QSAR |
| ID Code: | 71214 |
| Deposited On: | 24 Nov 2011 08:59 |
| Last Modified: | 24 Nov 2011 08:59 |
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