作者
Sneha Shriparna Satpathy, Satya Narayan Sahu, Subrat Kumar Pattanayak, Chandana Mohanty
发表日期
2022/6/1
期刊
Journal of the Indian Chemical Society
卷号
99
期号
6
页码范围
100476
出版商
Elsevier
简介
Thymidine phosphorylase (TYPH) is an enzyme involved in pyrimidine catabolism and its mutation is associated with chemoresistance of colon cancer to 5-fluorouracil (5-FU) treatment. Here we have analysed the most destabilized mutation of TYPH protein at glycosyltransferase domain where isoleucine alter to alanine at position 214(I214A) that linked to the onset of colon cancer. This study aims to conduct virtual screening of phytochemicals to find novel compounds against mutated TYPH protein. The in silico study aimed to predict the physicochemical properties of phytochemicals and their binding performance with mutated TYPH compared to 5-FU. From the screened phytochemicals, berbamine showed the best binding affinity (−7.2 kcal/mol) with mutant TYPH protein as compared to 5-FU. For further confirmations, the dynamics properties of native, mutant, and docked complex of I214A mutant with …
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