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In silico design of bioisosteric modifications of drugs for the treatment of diabetes.
Vink, Guillaume; Nebel, Jean-Christophe; Wren, Stephen P.
  • Vink G; School of Computer Science & Mathematics, Faculty of Science, Engineering & Computing, Kingston University London, Penryhn Road, Surrey, KT12EE, UK.
  • Nebel JC; Department of Bioengineering, Nice Sophia Antipolis University Engineering School, Templiers Campus, Biot 06410, France.
  • Wren SP; School of Computer Science & Mathematics, Faculty of Science, Engineering & Computing, Kingston University London, Penryhn Road, Surrey, KT12EE, UK.
Future Med Chem ; 13(8): 691-700, 2021 04.
Article in English | MEDLINE | ID: covidwho-1190567
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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Full text: Available Collection: International databases Database: MEDLINE Main subject: Propionates / Sulfones / Benzofurans / Receptors, G-Protein-Coupled / Diabetes Mellitus, Type 2 / Hypoglycemic Agents / Methylamines Type of study: Experimental Studies / Randomized controlled trials Limits: Animals / Humans Language: English Journal: Future Med Chem Year: 2021 Document Type: Article Affiliation country: Fmc-2020-0374

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Propionates / Sulfones / Benzofurans / Receptors, G-Protein-Coupled / Diabetes Mellitus, Type 2 / Hypoglycemic Agents / Methylamines Type of study: Experimental Studies / Randomized controlled trials Limits: Animals / Humans Language: English Journal: Future Med Chem Year: 2021 Document Type: Article Affiliation country: Fmc-2020-0374