What is it about?
Shape complementarity between a receptor and a small molecule is of paramount importance in drug design. Herein we discuss chemical motifs that are commonly found in drug molecule and describe their preferred conformation in order to guide medicinal chemists during their rational design process.
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Why is it important?
We observed an unprecedented influence of the torsion angle of biphenyl fragment onto cell-based efficacy and we postulate that cell permeation is affected by the conformational preference of these motifs. Additionally, we highlight the lipophilic character of the sulfonyl moiety, which has a pronounced tendency to point towards apolar environment rather than into polar ones.
Perspectives
This article provides a nice example of how conformational preferences of small molecules can affect the affinity of biologically active molecules. I hope that it can help medicinal chemists in their drug development efforts.
Mr Geoffrey Schwertz
ETH Zürich, D-CHAB
Read the Original
This page is a summary of: Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs, Chemistry - A European Journal, October 2017, Wiley,
DOI: 10.1002/chem.201703244.
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