期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 359, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2022.119264
关键词
Benzotriazole; Oxadiazole; Anticancer Activity; Molecular Docking; ADME
资金
- Scientific Research Project Fund of University of Health Sciences-Turkey [2019/097]
- Scientific Research Project Fund of Sivas Cumhuriyet University [RGD-020]
Novel benzotriazole-oxadiazole hybrid compounds have been synthesized using both conventional and ultrasound sonication methods. The ultrasound method significantly increases reaction yields by reducing the reaction time. The synthesized compounds exhibit promising anticancer activity against PANC-1 cell line. Compound 4d shows the highest binding score for the active site of both proteins in molecular docking studies.
Herein the designed novel benzotriazole-oxadiazole hybrid compounds were synthesized using both conventional method and ultrasound sonication (US) as an environmentally friendly method. It was observed that the US method provided an increase in reaction yields by reducing the reaction time approximately 3-fold. The synthesized compounds were investigated against PANC-1 cell line. All obtained compounds were characterized by FT-IR, 1H NMR, C-13 NMR and MS spectroscopic techniques. The compounds 4b and 4d exhibited very promising anticancer activity results with IC50 values of 117.5 +/- 0.084 lM and 87.82 +/- 4.319 lM, respectively. Further, molecular docking studies to suggest how the synthesized compounds interact with the kinase domain of human DDR1 in complex of pancreatic Cancer proteins (PDB ID: 6HP9), and the crystal structure of PDEd of pancreatic Cancer proteins (PDB ID: 5E80). It was concluded from the docking studies that the compound 4d demonstrated the highest binding score values for active site of both proteins. Afterwards, ADME calculations were performed to examine the drug properties of benzotriazole-oxadiazole hybrid compounds. (C) 2022 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据