Theoretical Investigation of a Cu(II) Schiff Base Complex as a Potential Anti Zika Agent

Zika virus (ZIKV) remains a significant public health concern due to the absence of effective antiviral therapies. In this study, a Cu(II) complex containing a glycine-derived Schiff base and 1,10-phenanthroline was investigated through density functional theory (DFT) and molecular docking approaches to assess its structural, electronic, and antiviral properties. Geometry optimizations using different DFT functionals showed high structural agreement, with PBE0 providing the closest match to experimental data for a structurally related complex. Frontier molecular orbital and TD-DFT analyses revealed functional-dependent electronic properties and predicted characteristic MLCT and d–d transitions. SwissADME calculations indicated favorable drug-like properties, including high gastrointestinal absorption and good bioavailability. Molecular docking against the ZIKV NS2B–NS3 protease predicted a binding affinity of −8.7 kcal mol⁻¹, suggesting stable interaction with the active site. These findings identify the Cu(II) complex as a promising candidate for further investigation as a potential anti-ZIKV agent.