Synthesis of thymidine phosphorylase inhibitor based on quinoxaline derivatives and their molecular docking study

Synthesis of thymidine phosphorylase inhibitor based on quinoxaline derivatives and their molecular docking study

We have synthesized quinoxaline analogs (1–25), characterized by 1H-NMR and HREI-MS and evaluated for thymidine phosphorylase inhibition. Among the series, nineteen analogs showed better inhibition when compared with the standard inhibitor 7-Deazaxanthine (IC50 = 38.68 ± 4.42 µM). The most potent co...

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Main Authors: Almandil, Noor Barak, Taha, Muhammad, Farooq, Rai Khalid, Alhibshi, Amani, Ibrahim, Mohamed, Anouar, El Hassane, Gollapalli, Mohammed, Rahim, Fazal, Nawaz, Muhammad, Shah, Syed Adnan Ali, Ahmed, Qamar Uddin, Zakaria, Zainul Amiruddin
Format: Article
Language:English
Published: MDPI 2019
Online Access:http://psasir.upm.edu.my/id/eprint/38421/1/38421.pdf
http://psasir.upm.edu.my/id/eprint/38421/
https://www.mdpi.com/1420-3049/24/6/1002
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Institution: Universiti Putra Malaysia
Language: English
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Summary:We have synthesized quinoxaline analogs (1–25), characterized by 1H-NMR and HREI-MS and evaluated for thymidine phosphorylase inhibition. Among the series, nineteen analogs showed better inhibition when compared with the standard inhibitor 7-Deazaxanthine (IC50 = 38.68 ± 4.42 µM). The most potent compound among the series is analog 25 with IC50 value 3.20 ± 0.10 µM. Sixteen analogs 1, 2, 3, 4, 5, 6, 7, 12, 13, 14, 15, 16, 17, 18, 21 and 24 showed outstanding inhibition which is many folds better than the standard 7-Deazaxanthine. Two analogs 8 and 9 showed moderate inhibition. A structure-activity relationship has been established mainly based upon the substitution pattern on the phenyl ring. The binding interactions of the active compounds were confirmed through molecular docking studies.

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