Reactivity and Structure Analysis of Anticancer Properties of Citronellol, Linalool and Geraniol Essential Oils by Using DFT Calculation

Objective: The purpose of this research is to look at the reactivity and structural feature of essential oils that have anti-cancer capabilities. Method: Citronellol, linalool, and geranial's molecular structures are retrieved from PubChem (7794, 637566, and 6549). This aids in understanding the reactivity and stability by using a density functional theory (DFT) calculation with the B3LYP functional, that includes Becke's three-parameter exchange function and the Lee-Yang-Parr correlation function, alongside the 6-311++G(d,p) basis set for accurate modelling of the electronic structure. Finding: According to the International Organisation for Research on Cancer, there were approximately 19.3 million new instances of cancer globally in 2022, and over ten million individuals suffered from this terrible illness. Cancer is expected to affect almost every organ in the human body, including the liver as well as the stomach, breast, and lungs, and cause a 70% increase in cancer-related fatalities during the next 20 years. Natural products contain a substantial number of anti-cancer agents. Natural products have an important part in cancer therapy. Citronellol, Linalool, and Geraniol are used in the treatment of cancer. Citronellol, Linalool, and geraniol are essential oil that comes from plants. Density functional theory (DFT) is a computer technique that predicts biological molecules' electrical structures, interactions, and reactions. It aids in drug binding, folding, and stability, bridges the gap between quantum chemistry and biology, and aids in drug design and development. It also predicts drug toxicity and metabolism, improving safety. Novelty: The difference in energies from HOMO and LUMO states is used to assess stability and reactivity. Local and global characteristic determine hardness and softness as well as nucleophilic and electrophilic nature. Keywords: Citronellol, Linalool, Geraniol, Descriptors of global and local reactivity, Density of state, Density functional theory