Synthesis, characterization, nonlinear optical properties theoretical and molecular docking studies of Cu(II) complex with 1,10-phenanthroline

In this work, we describes the synthesis, structural characterization, nonlinear optical properties, quantum computational investigation and molecular docking studies of copper (II) coordination complex C53H35BrCl2CuN7O11(1a)and its counterpart cationic Cu(II) complex C36H24CuN6(1b) for developments to find a potential antiviral drug and /or inhibitor for the main protease (Mpro) of COVID-19 spike protein [where, HL=4-bromo-2-((Z)-(naphthalene-4-ylimino) methyl)phenol, phen = 1,10-phenathroline]. The inhibition of COVID-19 main protease (Mpro) with copper (II) complex will eventually lead to the destruction of COVID-19 virus.Single crystal X-ray analysis of copper (II) complex (1a) has revealed the presence of a distortedoctahedral geometry around mononuclear copper (II) center. Molecular docking revealed that complex [Cu(II) (phen)3]2+ (1b)possessed highbinding affinity and inhibition constant with the receptor protein of COVID-19 compared with known antiviral drugs. The third order NLO polarizability values rang between as high as 205.05 ×10-36esu and as low as 147.92 ×10-36esu for complexes copper (II) complex C53H35BrCl2CuN7O11(1a) and its counterpart cationic complexC36H24CuN6(1b). Calculation of third order polarizability property is important as it is referred as a characteristic sign for two-photon adsorption process (TPA). As potential applications, we have also evaluated the predicted ligand and copper (II) complex through ADME descriptors. The ADME analysis showed that ligand and complex are non-carcinogenic and less toxic than standard antiviral drugs.