Synthesis, spectral confirmation, structural interactions, electronic characteristics, docking, and dynamic stability of twin chiral carboxamide

The structural investigation of twin chiral carboxamide compounds synthesized by slow-evaporation style, namely Ch-1 [( S )- N -(1-phenylethyl)thiophene-2-carboxamide ( Ch-1S ) & ( R )- N -(1-phenylethyl)thiophene-2-carboxamide ( Ch-1R )] and Ch-2 [( S )- N -(1-phenylethyl)furan-2-carboxamide ( Ch-2S ) & ( R )- N -(1-phenylethyl)furan-2-carboxamide ( Ch-2R ) were described by X-ray analysis and the chiral compounds crystallized like isomers with little discrepancies in lattice parameters. The synthesized chiral compounds were characterized via FT-IR, UV–visible, NMR, and mass spectroscopic techniques. The chirality of the compound was confirmed by the absolute structure parameter and specific rotation values. The perceptible inter- and intra-molecular connections of twin chiral were analyzed by Hirshfeld surface (HS) analysis with respective 2D Fingerprint (2D-FP) plots which gave the contacts contribution rate. N–H⋅⋅⋅O inter- and intra-molecular contact is chiefly answerable for crystal stuffing in both chiral. By employing the DFT computation, the chemical electronic characteristics such as energies of molecular orbitals (FMO), electrostatic potential (MESP), and Mullican’s charge/atom (MAC) were characterized. The binding affinities of the chiral have been hypothesized with target CDC7-kinase inhibitor by performing docking studies (MDOC). The dynamic simulation (MDS) was prescribed to confirm the molecular stability of the chiral with the calculation of binding free energy (BFE).