Self-assembly, physico-chemical characterization, biological, virtual screening, and computational approach of novel 2-amino pyridine derivatives

•Two structures are obtained and confirmed by X-ray crystallographic analysis.•The Zn metal center is tetracoordinate.•An effective electrical property is observed for the two compounds.•A high luminescent property is observed for the two compounds.•The chemical bond study occurred using the quantum theory of atoms in molecules.•The newly synthesized complexes are deemed to be effective NLO materials.