bims-antpol 2023-10-22 papers

Issue of 2023‒10‒22
two papers selected by
Rick Sheridan, EMSKE Phytochem

Curr Drug Discov Technol. 2023 Oct 10.

Modeling the Antiviral Activity of Ginkgo Biloba Polyphenols Against Variola: In Silico Exploration of Inhibitory Candidates for Vartmpk and Hsstmpk Enzymes.

Sarra Hamdani, Salim Bouchentouf, Hocine Allali.

BACKGROUND: The aim of this study is to use modeling methods to estimate the antiviral activity of natural molecules extracted from Ginkgo biloba for the treatment of variola which is a zoonotic disease posing a growing threat to human survival. The recent spread of variola in nonendemic countries and the possibility of its use as a bioterrorism weapon have made it a global threat once again. Therefore, the search for new antiviral therapies with reduced side effects is necessary.METHODS: In this study, we examined the interactions between polyphenolic compounds from Ginkgo biloba, a plant known for its antiviral activity, and two enzymes involved in variola treatment, VarTMPK and HssTMPK, using molecular docking.
RESULTS: The obtained docking scores showed that among the 152 selected polyphenolic compounds; many ligands had high inhibitory potential according to the energy affinity. By considering Lipinski's rules, we found that Liquiritin and Olivil molecules are the best candidates to be developed into drugs that inhibit VarTMPK because of their high obtained scores compared to reference ligands, and zero violations of Lipinski's rules. We also found that ginkgolic acids have good affinities with HssTMPK and acceptable physicochemical properties to be developed into drugs administered orally.
CONCLUSION: Based on the obtained scores and Lipinski's rules, Liquiritin, Olivil, and ginkgolic acids molecules showed interesting results for both studied enzymes, indicating the existence of promising and moderate activity of these polyphenols for the treatment of variola and for possible multi-targeting. Liquiritin has been shown to exhibit anti-inflammatory effects on various inflammation- related diseases such as skin injury, hepatic inflammatory injury, and rheumatoid arthritis. Olivil has been shown to have antioxidant activity. Olivil derivatives have also been studied for their potential use as anticancer agents. Ginkgolic acids have been shown to have antimicrobial and antifungal properties. However, ginkgolic acids are also known to cause allergic reactions in some people. Therefore, future studies should consider these results and explore the potential of these compounds as antiviral agents. Further experimental studies in-vitro and in-vivo are required to validate and scale up these findings.

Keywords: Ginkgo biloba; HssTMPK; Liquiriti; Olivil; VarTMPK; ginkgolic acids; molecular docking; variola

DOI: https://doi.org/10.2174/0115701638261541230922095853

Food Funct. 2023 Oct 16.

Development of a novel (poly)phenol-rich diet score and its association with urinary (poly)phenol metabolites.

Yifan Xu, Yong Li, Jiaying Hu, Rachel Gibson, Ana Rodriguez-Mateos.

Background: Estimating (poly)phenol intake is challenging due to inadequate dietary assessment tools and limited food content data. Currently, a priori diet scores to characterise (poly)phenol-rich diets are lacking. This study aimed to develop a novel (poly)phenol-rich diet score (PPS) and explore its relationship with circulating (poly)phenol metabolites. Methods: A total of 543 healthy free-living participants aged 18-80 years completed a food frequency questionnaire (FFQ) (EPIC-Norfolk) and provided 24 h urine samples. The PPS was developed based on the relative intake (quintiles) of 20 selected (poly)phenol-rich food items abundant in the UK diet, including tea, coffee, red wine, whole grains, chocolate and cocoa products, berries, apples and juice, pears, grapes, plums, citrus fruits and juice, potatoes and carrots, onions, peppers, garlic, green vegetables, pulses, soy and soy products, nuts, and olive oil. Foods included in the PPS were chosen based on their (poly)phenol content, main sources of (poly)phenols, and consumption frequencies in the UK population. Associations between the PPS and urinary phenolic metabolites were investigated using linear models adjusting energy intake and multiple testing (FDR adjusted p < 0.05). Result: The total PPS ranged from 25 to 88, with a mean score of 54. A total of 51 individual urinary metabolites were significantly associated with the PPS, including 39 phenolic acids, 5 flavonoids, 3 lignans, 2 resveratrol and 2 other (poly)phenol metabolites. The total (poly)phenol intake derived from FFQs also showed a positive association with PPS (stdBeta 0.32, 95% CI (0.24, 0.40), p < 0.01). Significant positive associations were observed in 24 of 27 classes and subclasses of estimated (poly)phenol intake and PPS, with stdBeta values ranging from 0.12 (0.04, 0.20) for theaflavins/thearubigins to 0.43 (0.34, 0.51) for flavonols (p < 0.01). Conclusion: High adherence to the PPS diet is associated with (poly)phenol intake and urinary biomarkers, indicating the utility of the PPS to characterise diets rich in (poly)phenols at a population level.

DOI: https://doi.org/10.1039/d3fo01982a