Preprint Article Version 1 This version is not peer-reviewed

Synthesis of Thymidine Phosphorylase Inhibitor Based on Quinoxaline Derivatives and Their Molecular Docking Study

Version 1 : Received: 8 January 2019 / Approved: 9 January 2019 / Online: 9 January 2019 (13:23:49 CET)

A peer-reviewed article of this Preprint also exists.

Almandil, N.B.; Taha, M.; Farooq, R.K.; Alhibshi, A.; Ibrahim, M.; Anouar, E.H.; Gollapalli, M.; Rahim, F.; Nawaz, M.; Shah, S.A.A.; Ahmed, Q.U.; Zakaria, Z.A. Synthesis of Thymidine Phosphorylase Inhibitor Based on Quinoxaline Derivatives and Their Molecular Docking Study. Molecules 2019, 24, 1002. Almandil, N.B.; Taha, M.; Farooq, R.K.; Alhibshi, A.; Ibrahim, M.; Anouar, E.H.; Gollapalli, M.; Rahim, F.; Nawaz, M.; Shah, S.A.A.; Ahmed, Q.U.; Zakaria, Z.A. Synthesis of Thymidine Phosphorylase Inhibitor Based on Quinoxaline Derivatives and Their Molecular Docking Study. Molecules 2019, 24, 1002.

Journal reference: Molecules 2019, 24, 1002
DOI: 10.3390/molecules24061002

Abstract

We have synthesized quinoxaline analogs (1-25), characterized by 1HNMR 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 analog 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, 21and 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.

Subject Areas

Quinoxaline Analogs, Synthesis, Thymidine phosphorylase inhibition, Molecular docking

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