Deciphering Supramolecular Interactions and Electronic Behavior via Frontier Molecular Orbitals, Time-Dependent Density Functional Theory and Molecular Electrostatic Potential Analyses of Pyrimidine Based Mn(II) Complex with Hirshfeld Surface Analysis and Binding with Serum Albumin Using Molecular Docking Studies

Abstract: A thorough examination of the supramolecular interactions of the title complex [Mn(L)₂]·(CH₃OH)] [HL=2-((2-(4,6-dimethylpyrimidin-2-yl)hydrazono)methyl)phenol] is conducted. Our research highlights the significance of weak intermolecular interactions in stabilising crystal self-assembly. These interactions are controlled by strong hydrogen bonding interactions, specifically N–H⋯O, C–H⋯π and also π⋯π interactions. The electronic structure of the complex was simulated using Density Function Theory calculations. Theoretically calculated structural parameters are in good match with the experimentally obtained parameters from single crystal X-ray diffractometer. The complex’s molecular reactivity and stability were examined using frontier molecular orbital analysis as well as molecular electrostatic potential (MEP). Time-Dependent Density Functional Theory calculation is performed to simulate the UV-Vis absorption spectra of the complex. Further, Hirshfeld surface analysis which uses molecular surface contours and two-dimensional fingerprint plots to visually analyse intermolecular interactions in crystal structures, has been used to examine molecular morphologies. The Hirshfeld surface and fingerprint plots are accompanied by crystal structure analysis allowed for the discovery of the important intermolecular interactions. We further studied the interactions of complex with human serum albumin active site with the aid of molecular docking studies using Autodock vina and found that the complex interacts with the protein Human serum albumin and showed attractions towards polar residues.