An expeditious one pot green synthesis of novel bioactive 1, 4-dihydropyridine derivatives at ambient temperature and molecular modelling

In the presented synthetic work, a series of novel substituted 1, 4-Dihydropyridine derivatives (DHPs) have been prepared by the reaction of substituted aromatic aldehydes, ethyl acetoacetate, and ammonium acetate in the presence of a heterogeneous catalyst silica sulfuric acid at ambient temperature via expeditious, mild, inexpensive and one pot Hantszch multicomponent synthetic methodology. Various benefits of this approach are simple work-up; short reaction times at ambient reaction temperature, excellent yields, green solvent system, no by-products and purification of products without chromatographic separation. The catalyst was easily recovered by simple filtration and reused up to five times without washing with any solvent and without major loss in its activity. All the synthesized compounds were characterized by IR, 1H NMR, 13C NMR and LC-Mass spectroscopic techniques. Molecular modelling of the synthesized novel compounds with respect to Lipinski rule of five, drug likeness, toxicity profiles, drug score and other physico-chemical properties are described and compared with market available generic drugs. Theoretical screenings data suggested that the reported compounds possessed a broad range of lipophilic character, no toxicity risks and similar bioactivity scores as relative with standard drugs used for comparison.