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Indole bearing thiadiazole analogs: synthesis, ?-glucuronidase inhibition and molecular docking study.

ABSTRACT: Indole based thiadiazole derivatives (1-22) have synthesized, characterized by NMR and HREI-MS and evaluated for ?-Glucuronidase inhibition. All compounds showed outstanding ?-glucuronidase activity with IC50 values ranging between 0.5?±?0.08 to 38.9?±?0.8 µM when compared with standard d-saccharic acid 1,4 lactone (IC50 value of 48.1?±?1.2 µM). The compound 6, a 2,3-dihydroxy analog was found the most potent among the series with IC50 value 0.5?±?0.08 µM. Structure activity relationship has been established for all compounds. To confirm the binding interactions of these newly synthesized compounds, molecular docking study have been carried out which reveal that these compounds established stronger hydrogen bonding networks with active site residues.

SUBMITTER: Almandil NB 

PROVIDER: S-EPMC6661955 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Indole bearing thiadiazole analogs: synthesis, β-glucuronidase inhibition and molecular docking study.

Almandil Noor Barak NB   Taha Muhammad M   Gollapalli Mohammed M   Rahim Fazal F   Ibrahim Mohamed M   Mosaddik Ashik A   Anouar El Hassane EH  

BMC chemistry 20190204 1

Indole based thiadiazole derivatives (<b>1</b>-<b>22</b>) have synthesized, characterized by NMR and HREI-MS and evaluated for β-Glucuronidase inhibition. All compounds showed outstanding β-glucuronidase activity with IC<sub>50</sub> values ranging between 0.5 ± 0.08 to 38.9 ± 0.8 µM when compared with standard d-saccharic acid 1,4 lactone (IC<sub>50</sub> value of 48.1 ± 1.2 µM). The compound <b>6</b>, a 2,3-dihydroxy analog was found the most potent among the series with IC<sub>50</sub> value  ...[more]

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