Optoelectronic properties of piperidine under hydrostatic pressure, temperature, and the companion inhibition activity by DFT and molecular docking approaches

The optoelectronic and biophysical properties of Piperidine with a monoclinic crystal structure are investigated under hydrostatic pressure and temperature. The full potential-linearized augmented plane wave method and the molecular docking approach are used. The exchange-correlation potentials are calculated by the Perdew-Burke-Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The results indicate that Piperidine exhibits an indirect band gap of 4.55 eV at zero pressure, confirming its insulating nature. Upon increasing the pressure to 2.76 GPa, the band gap increases to 4.85 eV. At zero pressure, the static dielectric constants in the x, y and z directions are 2.27, 2.21, and 2.30, respectively. In the ultraviolet spectral range, the main peaks of the dielectric function demonstrate a blue shift (a shift to higher energies) under pressure. Optical spectra show dielectric behavior in the ultraviolet region and metallic behavior in the extreme ultraviolet region. The maximum value of the absorption coefficient is observed in the extreme ultraviolet region. Furthermore, increasing pressure causes a sharp decrease in the ultraviolet and visible regions, accompanied by a blue shift in the absorption threshold. The obtained absorption coefficient values for Piperidine are in good agreement with experimental results. The electron energy loss spectrum indicates that the plasmon frequency increases with pressure, suggesting the potential for high-performance optoelectronic devices. Furthermore, temperature variations did not significantly affect the optical properties of the Piperidine compound. Molecular docking studies reveal that Piperidine exhibits inhibitory effects on the Beta-secretase enzyme and cannabinoid receptor in Alzheimer's disease. The negative formation energy shows that the structure of the Piperidine compound is thermodynamically stable and will maintain its structural integrity during experimental syntheses. This stability makes it a promising candidate for pharmaceutical and industrial applications.