Synthesis of 1-Piperoylpiperidine Investigated Through Spectroscopy, Quantum Computation, Pharmaceutical Activity, Docking and MD Simulation Against Breast Cancer

Abstract

1-Piperoylpiperidine (1-PIP) was crystallized as a single unit by a slow evaporation process, and it was examined using XRD and FT-IR spectroscopy. The centrosymmetric monoclinic structure is confirmed by XRD. The functional groups were determined by experimental FT-IR range from 4000 to 400 cm−1. Density functional theory was used to do calculations on quantum chemistry on B3LYP/6-311++G (d,p) theory. The vibrational wavenumbers were calculated, and experimentally obtained were assigned and compared. The molecule’s reactivity and kinetic stability are revealed via molecular orbital research. The Mulliken atomic charge distribution and molecular electrostatic potential analyses provide additional evidence of the molecule’s reactive site. The electronic spectrum was computed through TD-DFT and the electronic transition was attained at π→π*. The molecule’s bioactivity is shown by the natural bond orbital analysis. The efficiency and contribution of interactions between various atoms were evaluated using the Hirshfeld analysis. The DPPH assay was performed to access the antioxidant ability of 1-PIP. The disk diffusion test exhibited the antibacterial efficiency of 1-PIP molecule. The safety profile of 1-PIP was confirmed through physiochemical and pharmacokinetic predictions. In silico docking evaluation was performed for 1-PIP against 10 breast cancer-aided proteins and the higher binding affinity was recorded for NAMPT, which was further investigated through molecular dynamic (MD) simulation. MD simulation for a time period of 50 ns confirmed the stability of 1-PIP bounded NAMPT structure.