DFT-Based Analysis of 2, 3-dimethyl-2-(3-oxobutyl)-cyclohexanone: Structural, Electronic, Vibrational, and Molecular docking studies for potential anti-cancer applications

Abstract

The antimicrobial, antibacterial, antioxidant, anti-inflammatory, and anticancer activities of C2D3O (2, 3-dimethyl-2-(3-oxobutyl)-cyclohexanone) are demonstrated. Through the use of FT-IR, UV-Vis, and DFT methodologies, this study investigates its medical applications. The B3LYP/6-311++G(d, p) approach was used to examine the molecular electrostatic potential (MEP), HOMO-LUMO, and geometrical characteristics. High stabilization interactions, including hydrogen bonding and charge delocalization, were computed in 3TMH molecules using the NBO 3.1 tool. Both single and double-bond stability was demonstrated by the optimized structure, which was in good agreement with XRD results.A strong correlation was found between theoretical and experimental vibrational frequencies, with electronic transitions (n→π, n→σ transitions**) identified via TD-DFT. The Veda 04 software confirmed an excellent match between observed and predicted FT-IR spectra. Chemical interactions were examined through ELF-LOL projection mapping, while RDG analysis (using Multiwfn 3.4.1) highlighted strong attraction, repulsion, and weak interactions. Finally, molecular docking of C2D3O with 8D59 demonstrated a binding energy of -4.94 kcal/mol, suggesting potential biomedical applications.