Experimental and computational study of naphthalimide derivatives: Synthesis, optical, nonlinear optical and antiviral properties

The nonlinear optical (NLO) and antiviral properties of naphthalimide Schiff base compounds (5a–c) were experimentally and computationally investigated. The synthesized compounds (5a–c) were successfully characterized via UV–Vis, FTIR, (1)H NMR, fluorescence spectroscopy, and elemental analysis. The calculated average third-order NLO polarizabilities (˂γ˃) of 5a, 5b, and 5c were found to be 5, 9, and 21 times greater than the ˂γ˃ amplitude of p-NA, respectively. The computed results revealed the potential of the synthesized compounds for NLO applications. Additionally, molecular docking studies of the synthesized compounds with two crucial SARS-CoV-2 proteins were performed to examine their biochemical properties. Compound 5c exhibited a higher binding affinity with the spike protein compared to that with Mᴾᴿᴼ. The results obtained herein indicate the potential of the synthesized naphthalimide derivatives for optoelectronic and drug design applications.