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Synthesis, in vitro thymidine phosphorylase activity and molecular docking study of thiadiazole bearing isatin analogs

Hayat Ullah, Anjum Liaqat, Qudrat Ullah Khan, Muhammad Taha, Fahad Khan, Fazal Rahim, Imad Uddin, and Zia Ur Rehman

Department of Chemistry, University of Okara, Okara, Pakistan



Received: 30 October 2020  Accepted: 21 August 2021


A series of seventeen analogs (1─17) were synthesized and characterized through different spectroscopic techniques such as 1H, 13CNMR, HR-EI-MS and were evaluated for in vitro thymidine phosphorylase inhibition. All compounds showed excellent to good thymidine phosphorylase activity having IC50 value ranging between 4.10 ± 0.20 and 54.60 ± 1.40 µM when compared with standard drug 7-deazaxanthine (IC50 = 38.68 ± 1.12 µM). Among the series, compounds 1 (IC50 = 8.30 ± 0.30 µM), 6 (IC50 = 6.30 ± 0.10 µM), 11 (IC50 = 8.40 ± 0.30 µM) and 16 (IC50 = 4.10 ± 0.20 µM) were found more potent. Potent compounds were further subjected to molecular docking study to identify their interactions with the active site of amino acid. Structure activity relationship was done for all analogs mostly based on substitution pattern on phenyl and isatin rings.

Graphic abstract

Keywords: Synthesis; Thiadiazole; Isatin; Thymidine phosphorylase; SAR; Molecular docking

Full paper is available at

DOI: 10.1007/s11696-021-01842-1


Chemical Papers 76 (1) 213–224 (2022)

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