A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2

A novel Mn(II) complex [Mn(H(2)L)Cl(2)]•H(2)O (1) of a ditopic ligand 1,5-bis(2-benzoylpyridine) thiocarbohydrazone (H(2)L) was synthesized and characterised physico-chemically. A part of the mother solution of the complex 1 and THF yielded single crystals in a triclinic space group and are found same from the crystals obtained from another mixture of the mother solution and ethyl acetate. Single crystal XRD studies have confirmed the mononuclear complex formation and absence of any interactions between the Mn(II) centers. A solution of the complex 1 in chloroform, conversely, yielded a crystallographically different complex [Mn(H(2)L)Cl(2)]•CHCl(3) (1a) in monoclinic and is also characterised with single crystal XRD. The ligand is coordinated through thione sulfur atom to form a square pyramidal geometry around Mn(II) center in both the complexes. The molecular packing of the complexes is found influenced by the nature of solvent inclusion, and are stabilized by different non-covalent interactions in the lattice. The intermolecular interactions are quantified by Hirshfeld surface analyses, which reveal that H•••Cl interactions has maximum contribution to the total Hirshfeld surface in the complex 1a. This is the first crystal structure study of a manganese(II) complex of a bisthiocarbohydrazone ligand. The molecular and electronic structures of the complexes are studied by DFT quantum chemical calculations. The band gap (E(g)) of the complex 1 was estimated as 2.45 eV using Kubelka-Munk model and is in agreement with the electronic spectral calculations of the complex at TD-DFT level. Molecular docking studies of both the ligand and the complex reveal their greater propensity towards SARS-CoV-2 main protease compared to B-DNA dodecamer. Also, the binding potential of the ligand and the complex with SARS-CoV-2 main protease is found higher than that with chloroquine and hydroxychloroquine.