Design, Synthesis, Molecular Docking, ADMET Studies, and Biological Evaluation of Isoxazoline and Pyrazoline Incorporating 1,2,3-Triazole Benzene Sulfonamides
- Autores: Sravanthi Siliveri 1, Harinadha Babu Vamaraju 1, Shiva Raj 2
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Afiliações:
- Department of Pharmacy, Osmania Univeristy College of Technology, Osmania University
- Department of Chemistry, Osmania University
- Edição: Volume 45, Nº 5 (2019)
- Páginas: 381-390
- Seção: Article
- URL: https://journals.rcsi.science/1068-1620/article/view/229222
- DOI: https://doi.org/10.1134/S1068162019050108
- ID: 229222
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Resumo
In targeted therapy of cancer, PI3Kα targeting is being considered as a promising approach to design novel anticancer drugs. In the present work we report a novel series of isoxazoline and pyrazoline incorporated 1,2,3-triazole benzene sulphonamides with their design, synthesis, molecular docking, ADMET, and in vitro anti-proliferative studies. The synthesized compounds were characterized by physical and spectral methods. Among all the synthesized compounds N-Methyl-3-(5-methyl-1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl)-5-(4-nitro phenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (Vm) showed good binding affinity to the active site of PI3Kα with a docking score of 137.05 having better ADMET profile. Eleven compounds were screened for anti-proliferative activity; four of them showed substantial cytotoxic activity with IC50 value ranging from 6 to 25 µg/mL.
Sobre autores
Sravanthi Siliveri
Department of Pharmacy, Osmania Univeristy College of Technology, Osmania University
Autor responsável pela correspondência
Email: sravanthisiliveri@gmail.com
Índia, Hyderabad
Harinadha Babu Vamaraju
Department of Pharmacy, Osmania Univeristy College of Technology, Osmania University
Email: sravanthisiliveri@gmail.com
Índia, Hyderabad
Shiva Raj
Department of Chemistry, Osmania University
Email: sravanthisiliveri@gmail.com
Índia, Hyderabad, 500007