Hirshfeld Surface Analysis, Interaction Energy Calculations and in silico anti-SARS-CoV-2 potentials of Metal (II) 3,4-Dimethoxybenzoate with Nicotinamide Complexes

In this study, types of the intermolecular interactions, interaction energies, void analysis diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)zinc(II) dihydrate (Complex 1), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)nickel(II) 2), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)cobalt(II) 3), whose crystal structures were characterized before, investigated with help CrystalExplorer program (Version 21.5). It has been determined that H…H, H…O/O…H, H…C/C…H, H…N/N…H, C…C, C…O/O…C, O…O, and C…N/N…C interactions are contribute to Hirshfeld surface complexes. According results energy calculated B3LYP/6-31G(d,p), B3LYP/6-31G(d), B3LYP/3-21G, HF/6-31G(d,p), HF/6-31G(d), HF/3-21G, DFT/6-31G(d,p), DFT/6-31G(d), DFT/3-21G, MP2/6-31G(d,p), MP2/6-31G(d), MP2/3-21G basis sets, electrostatic polarization energies provide most important contribution total energy. The between Complexes 1-3 main protease enzyme SARS CoV-2 Spike protein SARS-CoV-2 Omicron variant by Molecular docking studies. shown interact spike via attractive charges, hydrogen bonding, contacts, hydrophobic interactions. obtained results, further in vivo/in vitro studies recommended for complex 3.