Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Biochemistry

Background:

• Lemonol is a monoterpene alcohol with potential biological activities.
• Understanding its molecular properties and biological effects is crucial for therapeutic development.

Purpose of the Study:

• To investigate the geometrical structure, electronic properties, and nonlinear optical characteristics of lemonol using theoretical and experimental methods.
• To evaluate the antiproliferative effect of lemonol against the Michigan Cancer Foundation (MCF-7) breast cancer cell line.

Main Methods:

• Density Functional Theory (DFT) calculations for structural, electronic, and NLO properties.
• Multiwfn software for topological studies of binding sites and weak interactions.
• In vitro assays including MTT, acridine orange/ethidium bromide, propidium iodide, and dichlorodihydrofluorescein diacetate staining to assess antiproliferative activity, nuclear damage, and ROS generation.

Main Results:

• Predicted frontier molecular orbital energy gaps indicate lemonol's kinetic stability and chemical reactivity.
• Topological studies revealed binding sites and weak interactions within the lemonol molecule.
• Lemonol demonstrated significant antiproliferative activity against MCF-7 cells, inducing nuclear damage and reactive oxygen species.

Conclusions:

• Theoretical and experimental findings are highly correlated, validating the molecular structure of lemonol.
• Lemonol shows strong potential as an inhibitor of human breast cancer cell line MCF-7.
• The study highlights lemonol's potent antiproliferative activity and suggests its therapeutic promise.