Study of nonlinear optical responses of phytochemicals of by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach.

Unlabelled: is a flowering plant with promising medicinal plants with a wide variety of active phytochemicals. The present study aimed at the computational investigation of the nonlinear optical (NLO) responses of the active phytochemicals of the The computational investigation of the NLO features was done by using the density functional theory (DFT) by B3LYP/6-311G + + (d, p) basis set. The structural parameters, mulliken charge distribution, and molecular electrostatic potential (MEP) surface clearly show the intramolecular charge transfer within Clitorin. The NLO properties were identified by computing the polarizability parameters. As the plant has high medicinal characteristics, the inhibiting properties of its phytochemicals were also investigated to combat Alzheimer disease (AD). The systematic in silico study identifies Clitorin as the most active and inhibiting phytochemicals of the plant. The results obtained from molecular dynamics (MD) simulation tell the stability of the complex and make it a fair selection as a drug-like molecule against AD. The cardio-toxicity analysis done for the Clitorin molecule verifies that it is harmless for the heart.

Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-01981-5.