Synthesis, Spectral Characterization and Molecular Docking Studies of Lawsone Derivatives as Protein Kinase Inhibitors

A series of 2-alkylamino-4-(3-coumarinyl)thiazoles were synthesized, characterized and evaluated their anticancer activity through molecular docking studies. Cell division protein kinase 2 (PDB code: 1KE9) is selected as a target and the compounds which obeys Lipinski rule of five is selected as a ligand. Molecular docking study is carried out using AutoDock Vina in PyRx virtual screening tool. This study revealed that all the compounds are active against the molecular target and compounds 5a and 5c have the highest docking score.

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Synthesis, spectral characterization, DNA interaction, anticancer and molecular docking studies on some transition metal complexes with bidentate ligand

Journal of Photochemistry and Photobiology B Biology ◽

10.1016/j.jphotobiol.2016.06.032 ◽

2016 ◽

Vol 162 ◽

pp. 115-124 ◽

Cited By ~ 22

Author(s):

C. Justin Dhanaraj ◽

Israr Ul Hassan ◽

Jijo Johnson ◽

J. Joseph ◽

R. Selwin Joseyphus

Keyword(s):

Molecular Docking ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Dna Interaction ◽

Docking Studies ◽

Bidentate Ligand ◽

Spectral Characterization ◽

Molecular Docking Studies

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Synthesis, Spectral Characterization, DFT, and Molecular Docking Studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol Compound

International Journal of Chemistry and Technology ◽

10.32571/ijct.943786 ◽

2021 ◽

Author(s):

Yeliz ULAŞ

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies ◽

Phenol Compound

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MOLECULAR DOCKING STUDIES ON THIADIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS

International Journal of Pharmacy and Pharmaceutical Sciences ◽

10.22159/ijpps.2018v10i12.28948 ◽

2018 ◽

Vol 10 (12) ◽

pp. 70

Author(s):

D. Sivakumar ◽

G. Geetha

Keyword(s):

Protein Kinase ◽

Active Sites ◽

Kinase Inhibitors ◽

Three Dimensional ◽

Docking Study ◽

Docking Studies ◽

Protein Kinase Inhibitors ◽

Protein Kinase G ◽

Dimensional Structure ◽

Thiadiazole Derivatives

Objective: In the present study, a novel series of 1, 3, 4-thiadiazole derivatives were docked against the mycobacterium tuberculosis protein kinase G. 1, 3, 4–thiadiazole derivatives with a modified primary amine group at 5th position were used for docking studies.Methods: The three-dimensional structure of the protein was obtained from PDB, and its active sites were predicted. The structures of all the compounds were drawn using chemdraw software version 8.0. The docking studies were done by using schrödinger software against the enzyme protein kinase G. Totally eighteen compounds was synthesized based on glide scoreResults: In this Docking study the thiadiazole analogues were showing good binding energy. The amino acids residues GLU588, SER412, GLY410 and GLU 628 in the kinase domain active site form hydrogen bonds with the ligand.Conclusion: The compounds D34, D16, D7, D25, D15, and D27 showed better interaction with protein kinase G (pknG) more than the other drug molecules

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