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6-Amino-4-aryl-3-carbamoyl-5-cyano-1,4-dihydropyridine-2-thiolates: Synthesis, reactions and docking studies
Nawras Alghreeb T. Jassim 1 , Victor V Dotsenko * 1, 2, 3 , Nicolai A. Aksenov 3
1  Kuban State University
2  ChemEx Lab, Vladimir Dal’ Lugansk National University
3  North Caucasus Federal University


New triethylammonium 6-amino-4-aryl-3-carbamoyl-5-cyano-1,4-dihydropyridine-2-thiolates were prepared in good yields by ternary condensation of malononitrile, aldehydes and monothiomalonamide (3-amino-3-thioxopropanamide) in the presence of Et3N. The thiolates undergo S-alkylation under mild conditions to give new 1,4-dihydronicotinamides. Molecular docking studies were carried out in order to explore the interaction mechanism and to investigate suitable binding modes of the new compounds on the calcium channel proteins. Some of the compounds in experiments in silico were found to be more potent as calcium channel blockers than reference drug Nifedipine.

Keywords: 1,4-dihydropyridines, calcium channel blockers, 3-amino-3-thioxopropanamide, heterocyclization