Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, Nigeria
Abstract
Purpose: To predict activity and reveal the pharmacophore (Pha) with
certain electronic and topological characteristics for a series of 37
molecules of 4,4′-dihydroxydiphenylmethane, using 4D QSAR (four
dimensional Quantitative-Structure Activity Relationships) model.
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