Molecules, Vol. 29, Pages 1807: Anticancer Effects of Abietane Diterpene 7 & alpha;-Acetoxy-6 & beta;-hydroxyroyleanone from Plectranthus grandidentatus and Its Semi-Synthetic Analogs: An In Silico Computational Approach

Molecules, Vol. 29, Pages 1807: Anticancer Effects of Abietane Diterpene 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus grandidentatus and Its Semi-Synthetic Analogs: An In Silico Computational Approach Molecules doi: 10.3390/molecules29081807 Authors: Vera M. S. Isca Przemysław Sitarek Anna Merecz-Sadowska Magdalena Małecka Monika Owczarek Joanna Wieczfińska Radosław Zajdel Paweł Nowak Patricia Rijo Tomasz Kowalczyk The abietane diterpenoid 7α-acetoxy-6β-hydroxyroyleanone (Roy) isolated from Plectranthus grandidentatus demonstrates cytotoxicity across numerous cancer cell lines. To potentiate anticancer attributes, a series of semi-synthetic Roy derivatives were generated and examined computationally. ADMET predictions were used to evaluate drug-likeness and toxicity risks. The antineoplastic potential was quantified by PASS. The DFT models were used to assess their reactivity and stability. Molecular docking determined cancer-related protein binding. MS simulations examined ligand–protein stability. Additionally, network pharmacology was used to identify potential targets and signaling pathways. Favorable ADME attributes and acceptable toxicity profiles were determined for all compounds. Strong anticancer potential was shown across derivatives (Pa 0.819–0.879). Strategic modifications altered HOMO–LUMO gaps (3.39–3.79 eV) and global reactiv...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research