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Title: Synthesis and molecular docking of 1,2,3-triazole-based sulfonamides as aromatase inhibitors
Authors: Ratchanok Pingaew
Veda Prachayasittikul
Prasit Mandi
Chanin Nantasenamat
Supaluk Prachayasittikul
Somsak Ruchirawat
Virapong Prachayasittikul
Srinakharinwirot University
Mahidol University
Chulabhorn Research Institute
Ministry of Education
Keywords: Biochemistry, Genetics and Molecular Biology;Chemistry
Issue Date: 1-Jan-2015
Citation: Bioorganic and Medicinal Chemistry. Vol.23, No.13 (2015), 3472-3480
Abstract: © 2015 Elsevier Ltd. Abstract A series of 1,4-disubstituted-1,2,3-triazoles (13-35) containing sulfonamide moiety were synthesized and evaluated for their aromatase inhibitory effects. Most triazoles with open-chain sulfonamide showed significant aromatase inhibitory activity (IC50= 1.3-9.4 μM). Interestingly, the meta analog of triazole-benzene-sulfonamide (34) bearing 6,7-dimethoxy substituents on the isoquinoline ring displayed the most potent aromatase inhibitory activity (IC50= 0.2 μM) without affecting normal cell. Molecular docking of these triazoles against aromatase revealed that the compounds could snugly occupy the active site of the enzyme through hydrophobic, π-π stacking, and hydrogen bonding interactions. The potent compound 34 was able to form hydrogen bonds with Met374 and Ser478 which were suggested to be the essential residues for the promising inhibition. The study provides compound 34 as a potential lead molecule of anti-aromatase agent for further development.
ISSN: 14643391
Appears in Collections:Scopus 2011-2015

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