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Title: Synthesis, molecular docking, and QSAR study of bis-sulfonamide derivatives as potential aromatase inhibitors
Authors: Ronnakorn Leechaisit
Ratchanok Pingaew
Veda Prachayasittikul
Apilak Worachartcheewan
Supaluk Prachayasittikul
Somsak Ruchirawat
Virapong Prachayasittikul
Chulabhorn Research Institute
Mahidol University
Srinakharinwirot University
Ministry of Education
Keywords: Biochemistry, Genetics and Molecular Biology;Chemistry
Issue Date: 1-Oct-2019
Citation: Bioorganic and Medicinal Chemistry. Vol.27, No.19 (2019)
Abstract: © 2019 Elsevier Ltd A library of bis-sulfonamides (9–26) were synthesized and tested for their aromatase inhibitory activities. Interestingly, all bis-sulfonamide derivatives inhibited the aromatase with IC50 range of 0.05–11.6 μM except for compound 23. The analogs 15 and 16 bearing hydrophobic chloro and bromo groups exhibited the potent aromatase inhibitory activity in sub-micromolar IC50 values (i.e., 50 and 60 nM, respectively) with high safety index. Molecular docking revealed that the chloro and bromo benzenesulfonamides (15 and 16) may play role in the hydrophobic interaction with Leu477 of the aromatase to mimic steroidal backbone of the natural substrate, androstenedione. QSAR study also revealed that the most potent activity of compounds was governed by van der Waals volume (GATS6v) and mass (Mor03m) descriptors. Finally, the two compounds (15 and 16) were highlighted as promising compounds to be further developed as novel aromatase inhibitors.
ISSN: 14643391
Appears in Collections:Scopus 2019

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