Abstract
Two single crystals, 4-(2-ethoxyphenyl)-1,4-dihydro-N,1-dimethyl-6-(methylthio)-3,5-dinitropyridin-2-amine (EDMDA) and 4-(4-fluorophenyl)-1,4-dihydro-N,1-dimethyl-6-(methylthio)-3,5-dinitropyridin-2-amine (FDMDA) compounds have been synthesized by one pot multicomponent reaction. Single crystal X-ray diffraction (SC-XRD) technique has been utilized to determine the molecular structure of EDMDA and FDMDA compounds, which are crystalized into triclinic with P-1 and monoclinic with P1 21 C1 space group respectively. Both EDMDA and FDMDA crystal structures are stabilized by intramolecular and intermolecular N-H···O hydrogen bonding. Further, the intramolecular interactions are studied by QTAIM and NCI-RDG analysis, whereas the intermolecular interactions have been quantified by 3D Hirshfeld surface and 2D fingerprint analysis. Additionally, energy framework analysis has been determined for the title compounds and utilized to explore the individual and total interaction energy between the each molecule. Frontier molecular orbital (HOMO-LUMO) plots and molecular electrostatic potential (MEP) surface are obtained to gain more insight into the electronic properties and reactive sites of chemical species. Finally, the molecular docking studies have carried out for the title compounds with EGFR and VEGFR tyrosine kinase (PDB IDs: 4WKQ, 6JOL, 4AGC and 4AGD) receptors. The studies revealed that the ligands have a greater binding affinity with the chosen EGFR and VEGFR receptors.
Published Version
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