Reactivity and Structure Analysis of Anticancer Properties of Citronellol, Linalool and Geraniol Essential Oils by Using DFT Calculation
Year: 2025
Type: article
Abstract: In 2022, the International agency for research on cancer report 19.3 million new cancer cases globally with 10.0 million deaths due to this terrifying disease. Natural products contain a substantial number of anti-cancer agents, thus playing a relevant role in cancer therapy now a day. Citronellol, Linalool, and Geraniol are used in the treatment of cancer. Citronellol, Linalool, and geraniol are essential oil that comes from plants. The study aims to analyze the reactivity and structural properties of essential oil which have anti-cancer properties. This is help to explain the reactivity and stability. Calculation based on a (DFT) density functional theory with Beck e, 3-parameter, Lee-yang-Parr (B3LYP) functional and 6-311++G (d.p) basis set. The difference between the energies of HOMO and LUMO states is used to analyze stability and reactivity hardness and softness, nucleophilic nature and electrophilic nature are defined by local descriptor and global descriptors.
Authors: Mahnaz Fatima, Keshav Singh, Rida Sagheer, Afroj Khan
Institutions: Integral University, University of Lucknow
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: diamond
OpenAlex ID: W7117149274