A novel in-silico approach for QSAR Studies of Anabolic and Androgenic Activities in the 17-hydroxy-5-androstane Steroid Family

A novel in-silico approach for QSAR Studies of Anabolic and Androgenic Activities in the 17-hydroxy-5-androstane Steroid Family” by Yoanna Mara Alvarez-Ginarte, Rachel Crespo, Luis Alberto Montero-Cabrera, José Alberto Ruiz-Garcia, Yovani Marrero Ponce, Roberto Santana, Eladio Pardillo-Fontdevila, and Esther Alonso-Becerra. QSAR & Combinatorial Science, vol. 24, 2005, pp. 218-226.

Abstract

Predictive Quantitative Structure-Activity Relationship (QSAR) models of anabolic and androgenic activities for the 17ò-hydroxy-5ñ-androstane steroid family were obtained by means of multi-linear regression using quantum and physicochemical molecular descriptors and a genetic algorithm for the selection of the best set of descriptors. The model allows the identification, selection and future design of new steroid molecules with increased anabolic activity. Molecular descriptors included in reported models allow the structural interpretation of the biological process, evidencing the main role of the shape of molecules, hydrophobicity and electronic properties. The model for the anabolic/androgenic ratio (expressed by the weight of the levator ani muscle and ventral prostate in mice) predicts that: a) 2-cyano-17-ñ-methyl-17-ò-acetoxy-5ñ-androst-2-ene is the most potent anabolic steroid in the group and b) the testosterone-3-cyclopentenyl-enoleter is the less potent one. The approach described in this paper is an alternative for the discovery and optimization of leading anabolic compounds.

BibTeX entry:

@article{Alvarez-Ginarte_et_al:2005,
   author = {Yoanna Mara Alvarez-Ginarte and Rachel Crespo and Luis
	Alberto Montero-Cabrera and Jos{\'e} Alberto Ruiz-Garcia and
	Yovani Marrero Ponce and Roberto Santana and Eladio
	Pardillo-Fontdevila and Esther Alonso-Becerra},
   title = {A novel in-silico approach for {QSAR} Studies of Anabolic and
	Androgenic Activities in the 17-hydroxy-5-androstane Steroid
	Family},
   journal = {QSAR & Combinatorial Science},
   volume = {24},
   pages = {218--226},
   year = {2005},
   url = {http://dx.doi.org/10.1002/qsar.200430889}
}

(This webpage was created with bibtex2web.)

Back to Roberto Santana publications.