Quantum mechanical, spectroscopic, docking studies (Dementia & breast cancer) and in-vitro assays of phytochemical compound Dehydrozingerone by DFT

Abstract

Density functional theory (DFT) based quantum computing techniques were used to study the phytochemical compound Dehydrozingerone (DHZ), which originated from the ginger plant Zingiber officinale. Structural analyses, of the title compound such as FTIR, FTR, and Ultraviolet-Visible (UV-Vis) are performed both theoretically and experimentally. DHZ was optimized for the most stable molecular structure. Vibrational frequencies were scaled using a scaling factor, and prominent peaks were identified. Potential energy distribution (%PED) assignments were also examined to determine the percentage of vibrational transitions. Four different solvents were quantitatively analyzed using TD-DFT from UV-Vis spectra. HOMO-LUMO calculations were performed to forecast Dehydrozingerone's stability and non-toxicity. The Natural Bond Orbital (NBO) method was used to study inter- and intra-molecular interactions. DOS spectra were convoluted to analyse the overlapping interactions of the various bonds present in DHZ. Population analysis, such as Mulliken and Natural, was conducted to determine the charge distribution within the compound. Topological analyses such as ELF, LOL and reactive site of DHZ were identified using MEP. Non-linear optical (NLO) behaviour was further studied and compared to urea, a prototype substrate. Drug likeness and Ramachandran plot were determined. Using the Autodock tools for molecular docking studies, the pharmaceutical importance of DHZ was analysed for targeted proteins 4MS4 (anticonvulsant), 7AIX (dementia syndrome), 7E9B (anti-brain cancer) and 7C00 (anti-breast cancer). The biological activity of breast cancer was analysed both theoretically (protein) and experimentally (MCF7). The standard drug was theoretically studied for the four proteins, and binding energies are comparable, implying that DHZ could be a suitable drug for the control and treatment of anti-convulsant, dementia, brain tumours and breast cancer. To better understand the toxicity and bioavailability of the title compound, cytotoxicity assays were also performed.