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Design, synthesis, structure, in vitro cytotoxic activity evaluation and docking studies on target enzyme GSK-3? of new indirubin-3'-oxime derivatives.


ABSTRACT: The addition of chalcone and amine components into indirubin-3'-oxime resulted in 15 new derivatives with high yields. Structures of new derivatives were also elucidated through 1D, 2D-NMR and HR-MS(ESI) spectra and X-ray crystallography. All designed compounds were screened for cytotoxic activity against four human cancer cell lines (HepG2, LU-1, SW480 and HL-60) and one human normal kidney cell line (HEK-293). Compound 6f exhibited the most marked cytotoxicity meanwhile cytotoxicity of compounds 6e, 6h and 6l was more profound toward cancer cell lines than toward normal cell. These new derivatives were further analyzed via molecular docking studies on GSK-3? enzyme. Docking analysis shows that most of the derivatives exhibited potential inhibition activity against GSK-3? with characteristic interacting residues in the binding site. The fast pulling of ligand scheme was then employed to refine the binding affinity and mechanism between ligands and GSK-3? enzyme. The computational results are expected to contribute to predicting enzyme target of the trial inhibitors and their possible interaction, from which the design of new cytotoxic agents could be created in the future.

SUBMITTER: Dan NT 

PROVIDER: S-EPMC7351726 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Design, synthesis, structure, in vitro cytotoxic activity evaluation and docking studies on target enzyme GSK-3β of new indirubin-3'-oxime derivatives.

Dan Nguyen Trong NT   Quang Hoang Duc HD   Van Truong Vuong V   Huu Nghi Do D   Cuong Nguyen Manh NM   Cuong To Dao TD   Toan Tran Quoc TQ   Bach Long Giang LG   Anh Nguyen Huu Thuan NHT   Mai Nguyen Thi NT   Lan Ngo Thi NT   Van Chinh Luu L   Quan Pham Minh PM  

Scientific reports 20200710 1


The addition of chalcone and amine components into indirubin-3'-oxime resulted in 15 new derivatives with high yields. Structures of new derivatives were also elucidated through 1D, 2D-NMR and HR-MS(ESI) spectra and X-ray crystallography. All designed compounds were screened for cytotoxic activity against four human cancer cell lines (HepG2, LU-1, SW480 and HL-60) and one human normal kidney cell line (HEK-293). Compound 6f exhibited the most marked cytotoxicity meanwhile cytotoxicity of compoun  ...[more]

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