In silico design of bioisosteric modifications of drugs for the treatment of diabetes

Vink, Guillaume, Nebel, Jean-Christophe and Wren, Stephen P (2021) In silico design of bioisosteric modifications of drugs for the treatment of diabetes. Future Medicinal Chemistry, ISSN (print) 1756-8919 (Epub Ahead of Print)

Abstract

Aim: To identify virtual bioisosteric replacements of two GPR40 agonists. Materials & methods: Bioinformatic docking of candidate molecules featuring a wide range of carboxylic acid bioisosteres into complex with GPR40 was performed using TAK-875 and GW9508 templates. Results: This study suggests that 2,6-difluorophenol and squaric acid motifs are the preferred bioisosteric groups for conferring GPR40 affinity. Conclusion: This study suggests that compounds 10 and 20 are worthy synthetic targets.

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