Synthesis of new 1,4-dihydropyridine derivative, anti-cancer, bacterial activity, molecular docking and adsorption, distribution, metabolism and excretion analysis.

The amination and cyclization method developed a new strategy for designing and assembling new 1,4-dihydropyridine derivatives of compounds 3a-g and 4a-g. Newly prepared pyridine compounds are more economical, and reduce the reaction time. FT-IR, H-NMR, 13C-NMR, mass spectroscopy and elemental analyses elucidated the synthesized derivatives. All the derivatives are subjected to assay against MCF-7 (breast) and anti-bacterial activity. In the anti-bacterial activity compound is moderately active against (6.0 g/ml), and is extremely active against Lactiplantibacillus (10.0 g/ml) compared with standard Erythromycin. In cytotoxic activity, the compound (lC50 24.5 μM) is slightly active against standard doxorubicin. We also present the outcome of a molecular docking study connecting the methoxsalen (Protein Data Bank, PDB ID: 1Z11). Compound shows a higher binding affinity (-7.7 Kcal/mol) matching up with doxorubicin(-9.0 Kcal/mol). The synthesized analogs were predicted for their adsorption, distribution, metabolism and excretion profiles and pharmacokinetics. The compound has three rotatable bonds (NROB≤10), five hydrogen bond acceptors (HBA≤10) and four hydrogen bond donors (HBD≤5). All the compounds follow Lipinski's rule. Therefore, the compounds and are used as cytotoxic and anti-bacterial drugs in feature.