2′,4′-Dihydroxy-6’-methoxy-3′,5′-dimethylchalcone (DMC), a principal natural chalcone of Cleistocalyx operculatus buds, suppresses the growth of many types of cancer cells. However, the effects of this compound on pancreatic cancer cells have not been evaluated. In our experiments, we explored the effects of this chalcone on two human pancreatic cancer cell lines. A cell proliferation assay revealed that DMC exhibited concentration-dependent cytotoxicity against PANC-1 and MIA PACA2 cells, with IC50 values of 10.5 ± 0.8 and 12.2 ± 0.9 µM, respectively. Treatment of DMC led to the apoptosis of PANC-1 by caspase-3 activation as revealed by annexin-V/propidium iodide double-staining. Western blotting indicated that DMC induced proteolytic activation of caspase-3 and -9, degradation of caspase-3 substrate proteins (including poly[ADP-ribose] polymerase [PARP]), augmented bak protein level, while attenuating the expression of bcl-2 in PANC-1 cells. Taken together, our results provide experimental evidence to support that DMC may serve as a useful chemotherapeutic agent for control of human pancreatic cancer cells.

Breast cancer is the leading cause of cancer mortality in women. In this study, liriodenine and lysicamine from Goniothalamus elegans Ast. were investigated for their anti-breast cancer activity based on their molecular interactions with three proteins related to breast cancer. Liriodenine had predicted binding affinities for BRCA1, BRCA2, and estrogen receptor alpha of −6.2, −7.9, and −8.3 kcal/mol, respectively. Lysicamine had predicted binding affinities of −5.8, −7.2, and 7.6 kcal/mol. To evaluate the biological activity of liriodenine and lysicamine, we studied their in vitro cytotoxic effects on MCF-7 cells. These alkaloids showed significant inhibitory effects with IC50 values of 33.31 and 70.03 µM. These results suggest that Goniothalamus elegans could be a promising medical plant for breast cancer treatment. Further studies are needed to understand the molecular mechanisms and improve the toxicity of liriodenine and lysicamine for clinical use.

Xanthine oxidase (XO) is a potential target for gout disease experiments on animals and humans. Using a molecular docking technique to search for anti-XO compounds from Vietnamese medicinal plants, we discovered that numerous compounds from Uvaria cordata (Dunal) Alston (Annonaceae family) showed this activity. Among these, cordauvarin A exhibited the strongest binding affinity (−8.8 kcal/mol) to XO through a binding interaction with 5 amino acids (eg Gln-1194, Ala-1079, Ser-1080, Met-1038, and Arg-912) of XO protein. Lipinski's rule of five was used to predict the druglikeness of this compound. To confirm the inhibitory activity, an in vitro assay was performed, and the results demonstrated that cordauvarin A significantly inhibited XO, with an IC50 of 124.5 ± 10.12 μM. This study reveals that cordauvarin A is a possible natural therapeutic agent for gout treatment and that this genus should be explored more extensively. However, further investigations are necessary to develop possible natural therapeutic medicines for clinical usage.

Folk experiences suggest natural products in Tetradium ruticarpum can be effective inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated, structurally elucidated, and tested in vitro for their inhibition effects on tyrosine phosphatase 1B (PTP1B) and α-glucosidase (3W37). Density functional theory and molecular docking techniques were utilized as computational methods to predict the stability of the ligands and simulate interaction between the studied inhibitory agents and the targeted proteins. Structural elucidation identifies two natural products: 2-heptyl-1-methylquinolin-4-one (1) and 3-[4-(4-methylhydroxy-2-butenyloxy)-phenyl]-2-propenol (2). In vitro study shows that the compounds (1 and 2) possess high potentiality for the inhibition of PTP1B (IC50 values of 24.3 ± 0.8, and 47.7 ± 1.1 μM) and α-glucosidase (IC50 values of 92.1 ± 0.8, and 167.4 ± 0.4 μM). DS values and the number of interactions obtained from docking simulation highly correlate with the experimental results yielded. Furthermore, in-depth analyses of the structure–activity relationship suggest significant contributions of amino acids Arg254 and Arg676 to the conformational distortion of PTP1B and 3W37 structures overall, thus leading to the deterioration of their enzymatic activity observed in assay-based experiments. This study encourages further investigations either to develop appropriate alternatives for diabetes treatment or to verify the role of amino acids Arg254 and Arg676.

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