Molecular structures, DFT calculations, in silico molecular docking, predicted pharmacokinetics and biological activities of N-(quinolin-8-yl)-2- pyridine/pyrazine carboxamide compounds

Abstract

New N-(quinolin-8-yl)pyrazine/pyridine-2-carboxamide derivatives were prepared through condensation reaction of 8-amino-quinoline with the appropriate carboxylic acids to afford 5-methyl-N-(quinolin-8-yl)pyrazine-2-carboxamide (HL1) and 5‑chloro-N-(quinolin-8-yl)pyridine-2-carboxamide (HL2). Single crystal X-ray crystallography analysis unambiguously reveals that the asymmetric units of C15H12N4O (HL1) and C15H10ClN3O (HL2) belong to the monoclinic system with P121/1space group. Density functional theory (DFT) reveals that the chemically active sites of HL1-HL3 are situated on the O-atoms and N-atoms. Molecular docking of the compounds with calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) receptors demonstrated favourable binding scores within the active binding sites. In silico pharmacokinetic results suggest that the compounds obey Lipinski rule, which is a key requirement for a potential drug candidate