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Published:
Feb 13, 2014Keywords:
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Main Article Content
Pharmacophore and Functional Group Identification of 4,4'-dihydroxydiphenylmethane as Bisphenol-A (BSA) Derivative
Abstract
Methods: We used a computational method called molecular conformer electron topological (MCET) for this study. The quality of Pha and the corresponding quantitative model of activity was validated (and deemed acceptable) by an independent test set of 7 additional analogs with known
experimental activities out of 30 molecules of the training set.
Results: The resulting MCET method demonstrated a high statistical capacity for predicting the activity of the molecules under consideration (R2= 0.703 and Q2 = 0.573).
Conclusion: The model is based on pure computational methods (electronic structure calculations and matrix comparisons) and provides the correct solution within the assumptions of the method, experimental uncertainty, and computational approximations. A different procedure from other QSAR approaches was used to elucidate the interactions between the conformers of the ligand and the target protein.
Keywords: Drug design, estrogenic activity, electron topologic method, 4D-Quantitative-Structure Activity Relationships, 4,4' dihydroxydiphenylmethane.
