In-silico studies for kinetin hormone and its alkaline earth metal ion complexes as anti-aging cosmetics; synthesis, characterization and ability for controlling collagen-inhibitors

Abstract

New Ca(II) and Mg(II) complexes were prepared from kinetin hormone at slightly basic medium. The isolated complexes were characterized by analytical and spectral (IR, Raman & 1H NMR) techniques to reach the most fitted chemical formulae. So simple molar ratio was suggested (1M:1L), which corresponds to lower molecular weights. According to spectral data, neutral bidentate mode of bonding was proposed for kinetin ligand, through N7and N10 donors. DFT method under valence double-zeta basis set in Gaussian 09, the compounds were optimized and their computational files were exported. Moreover, Fukui indices were also calculated by Materials Studio package, to extract global softness and electrophilicity features. All exported physical indexes as well as electrostatic potential maps, assert on mode of bonding and reflect the superiority of complexes in their features, specifically Mg(II) complex. Unit-cell for the tested compounds were drawn to put a simple view about their packing system within the crystal. In-silico assay was performed by drug-likeness software and Molecular Operating Environmental module. Drug-likeness parameters represent distinguish characteristics of kinetin and the two complexes at all. MOE-docking approach was performed towards co-crystal proteins as 1D8M, 1UKM and 5CJ8 that belong to collagen-inhibitors as well as 2UY5 as kinetin-protein itself. Potential interaction validity excreted data and patterns that clarify the excellent role of Mg(II) complex in controlling collagen-inhibitors. A promising future may be expected strongly for anti-aging cosmetic role of such kinetin-complex.