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1. Synthesis, In Vitro α-Glucosidase Inhibitory Activity and Molecular Docking Studies of Novel Benzothiazole-Triazole Derivatives

Author

Zipeng Gong, Yaping Peng, Jie Qiu, Anbai Cao, Guangcheng Wang, and Zhiyun Peng

Subjects
benzothiazole, triazole, α-glucosidase, molecular docking, Organic chemistry, QD241-441
Abstract

Benzothiazole-triazole derivatives 6a–6s have been synthesized and characterized by 1HNMR and 13C-NMR. All synthetic compounds were screened for their in vitro α-glucosidase inhibitory activity by using Baker’s yeast α-glucosidase enzyme. The majority of compounds exhibited a varying degree of α-glucosidase inhibitory activity with IC50 values between 20.7 and 61.1 μM when compared with standard acarbose (IC50 = 817.38 μM). Among the series, compound 6s (IC50 = 20.7 μM) bearing a chlorine group at the 5-position of the benzothiazole ring and a tertbutyl group at the para position of the phenyl ring, was found to be the most active compound. Preliminary structure-activity relationships were established. Molecular docking studies were performed to predict the binding interaction of the compounds in the binding pocket of the enzyme.

Published
2017
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2. Synthesis, biological evaluation and molecular docking studies of a new series of chalcones containing naphthalene moiety as anticancer agents

Author

Xiangwei Xiao, Guangcheng Wang, Anbai Cao, Fengjiao Zhou, and Jie Qiu

Subjects
0301 basic medicine, Chalcone, Stereochemistry, Antineoplastic Agents, Molecular Dynamics Simulation, Naphthalenes, 01 natural sciences, Biochemistry, Molecular Docking Simulation, 03 medical and health sciences, chemistry.chemical_compound, Structure-Activity Relationship, Chalcones, Tubulin, Cell Line, Tumor, Drug Discovery, Structure–activity relationship, Moiety, Humans, Molecular Biology, Binding Sites, biology, Molecular Structure, 010405 organic chemistry, Chemistry, Tubulin Modulators, Organic Chemistry, Carbon-13 NMR, In vitro, 0104 chemical sciences, G2 Phase Cell Cycle Checkpoints, 030104 developmental biology, biology.protein, Drug Screening Assays, Antitumor, Protein Binding
Abstract

A series of chalcones containing naphthalene moiety 4a-4p have been synthesized, characterized by 1H NMR and 13C NMR and evaluated for their in vitro anticancer activity. The majority of the screened compounds displayed potent anticancer activity against both HCT116 and HepG2 human cancer cell lines. Among the series, compound 4h with a diethylamino group at the para position of the phenyl ring exhibited the most potent anticancer activity against HCT116 and HepG2 cell lines with IC50 values of 1.20 ± 0.07 and 1.02 ± 0.04 μM, respectively. The preliminary structure-activity relationship has been summarized. Tubulin polymerization experiments indicated that 4h effectively inhibited tubulin polymerization and flow cytometric assay revealed that 4h arrests HepG2 cells at the G2/M phase in a dose-dependent manner. Furthermore, molecular docking studies suggested that 4h binds to the colchicine binding site of tubulin.

Published
2017

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