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Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment by Magdy N. Iskander; Lok M. Leung; Trevor Buley; Fadi Ayad; Juliana Di Iulio; Yean Y. Tan; Ian M. Coupar is a Chemistry article available to read on EtoBox.
What is Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment about?
Twenty two 5-HT4 agonists obtained from our laboratory and the recent literature were used to develop a CoMFA model to predict 5-HT4 agonist activity. Two models were produced and compared for predictivity, the first by alignments based on atom overlapping (model A) and the second by adding agonist binding site interacting points of the 5-HT4 receptor (model B). Comparison of the two models showed that the q2 value for model A was 0.564 vs. 0.582 for model B. Model B indicated that the predictive power model stems from far lower steric contributions, 0.270 compared to model A's 0.502. The dominant defining features were the electrostatic contributions for model B, 0.664 up from 0.477 in model A. The contributions from the LogP factor were minimal, 0.085 in both models. The synthesized compounds showed agonist activity at mumol level.
Who reads Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Magdy N. Iskander; Lok M. Leung; Trevor Buley; Fadi Ayad; Juliana Di Iulio; Yean Y. Tan; Ian M. Coupar
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0223-5234)
- Published
- 2006
- Language
- EN
- Field
- Chemistry (Physical Sciences)