ArticleJournal of molecular modeling2026
Molecular structural and optoelectronic properties of damnacanthal derivatives: a DFT, TD-DFT, and docking approach.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextDamnacanthal (DAM) is a naturally occurring anthraquinone with notable anticancer activity. In this study, five DAM derivatives (WM1-WM5) have been theoretically investigated, and the results are compared with the reference DAM molecule (R) to elucidate structural relationships governing biological activity and drug efficacy. WM3 displayed the highest λ
methodDensity functional theory (DFT) and time-dependent DFT (TD-DFT) were used to conduct computational studies of WM1-WM5 and the reference molecule (R). The B3LYP/6-311G(d,p) level of theory was used for all geometric optimization, excited-state evaluations, and electronic property simulations. The CPCM model was used to investigate the effects of chloroform solvent on adsorption. Different parameters like optimal geometries, binding energies, excitation energies, frontier molecular orbitals (FMOs), transition density matrices (TDMs), molecular electrostatic potential (MEP), and density of states (DOS) were evaluated. Structure-based virtual screening was carried out by using the CHKl receptor to investigate drug-protein interactions. Docking simulations were performed to evaluate binding affinities and interaction patterns by utilizing AutoDock Vina.
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