AI Article Synopsis
- Researchers designed new arylpiperazine compounds inspired by buspirone, gepirone, and NAN-190, focusing on their interaction with the 5-HT(1A) receptor and human cytochrome p450 (CYP3A4) metabolism.
- In silico modifications to these compounds were evaluated for their effects on 5-HT(1A) receptor affinity and metabolic stability.
- Selected compounds were synthesized and tested in vitro to uncover the relationship between their chemical structure, receptor affinity, and CYP3A4 metabolism.
Article Abstract
New arylpiperazines related to buspirone, gepirone and NAN-190 were designed and screened in silico for their 5-HT(1A) affinity and potential sites of metabolism by human cytochrome p450 (CYP3A4). Modifications to these structures were assessed in silico for their influence on both 5HT(1A) affinity and metabolism. Selected new molecules were synthesized and purified in a parallel chemistry approach to determine structure activity relationships (SARs). The resulting molecules were assessed in vitro for their 5HT(1A) affinity and half-life in a heterologously expressed human CYP3A4 assay. Molecular features responsible for 5-HT(1A) affinity and CYP3A4 stability are described.
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| http://dx.doi.org/10.1016/j.bmcl.2004.01.045 | DOI Listing |
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