DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response

Abstract

In the recent decade, the invention and design of novel molecules with nonlinear optical responses have become an enticing prospect for advancing optoelectronic and photonic devices. In the present work, the two novel compounds are designed from quinoline derivative, and their DFT calculation has been completed with the B3LYP/CAM-B3LYP approach and 6–311++G(d,p) basis set to inspect their electronic and geometrical nature. The TD-DFT simulation demonstrates that compounds (1–3) possess high βtot and βHRS values, which makes them suitable NLO-active materials. AutoDock Vina was used for molecular docking, and docking results demonstrate that compounds 1–3 exhibit good inhibition against the targeted enzymes (AChE and BChE). The ADMET analysis was performed to investigate the pharmacological parameters of compounds 1–3. Furthermore, all the results of the studied compounds reveal that these compounds possess merged NLO response and anti-Alzheimer characteristics.