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: Vera M. S. Isca Przemys ław Sitarek Anna Merecz-Sadowska Magdalena Ma łecka Monika Owczarek Joanna Wieczfi ńska Rados ław Zajdel Pawe ł Nowak Patricia Rijo Tomasz Kowalczyk Tags: Article Source Type: research