Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design

Article

Author: Alani OLANREWAJU, Adesoji ; SKORB, Ekaterina ; Kolawole OYEBAMIJI, Abel ; Olusegun AFOLABI, Samson ; Anastasia ERAZUA, Ehimen ; O ADEKUNLE, David ; Arnold OLASEINDE, Ayodeji ; Kravtsov, Viacheslav ; SHITYAKOV, Sergey ; Temitayo AKINOLA, Omowumi ; EBENEZER, Oluwakemi

Background:The global spread of Strongyloides stercoralis has escalated public health concerns, affecting over 600 million people worldwide. The rise in global migration has heightened the risk of transmission, underscoring the urgent need for effective treatment options.Objective:This study aimed to investigate ten polyphenolic phytochemicals derived from Mangifera indica as potential alternatives to combat S. stercoralis.Methods:The efficacy of these compounds was evaluated using computational techniques, including density functional theory (DFT) analysis, molecular docking, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) assessment, and molecular dynamics (MD) simulations.Results:DFT calculations revealed significant chemical reactivity in compounds such as kaempferol, ellagic acid, quercetin, norathyriol, mangiferin, and ferulic acid. Molecular docking identified mangiferin, quercetin, kaempferol, and norathyriol as top candidates for targeting S. stercoralis. A 200-ns MD simulation of the protein-ligand complex demonstrated the stability and binding behavior of these compounds compared to the reference drug, thiabendazole. ADMET screening confirmed their drug-likeness. Notably, quercetin and mangiferin exhibited strong binding affinities (ΔGbind = -42.35 and -54.57 kcal/mol, respectively), outperforming thiabendazole (ΔGbind = -28.94 kcal/mol).Conclusion:Quercetin and mangiferin emerge as promising alternatives to thiabendazole, offering favorable chemical reactivity, potent inhibition constants, and strong biological activity for the treatment of S. stercoralis.

01 Dec 2024·Microchemical Journal

Phytochemical analysis, antioxidant, toxicity, and antihyperglycemic effects of Cistus ladaniferus L., extracts

Author: Harhar, Hicham ; El Karkouri, Jamila ; Zair, Touriya ; El Aggadi, Sanaa ; Aggadi, SanaaEl ; Bouyahya, Abdelhakim ; Zengin, Gokhan ; Sbai, Hajar

The aim of this study was to assess the antioxidant and antihyperglycemic effects and toxicity of Cistus ladaniferus L., extracts to confirm their use in traditional phytotherapy.The polyphenolic compounds were identified using HPLC/UV and HPLC/DAD, as well as HPLC/UV-ESI-MS.The results showed that cistus was rich in punicalin (20.96%).Antioxidant activity was evaluated using the FRAP and DPPH tests, Cistus ladaniferus L. showed very powerful antiradical activity (IC₅₀ = 12μg/mL) for the fraction of Et acetate from the hydromethanolic extract, compared with 47.76 μg/mL for ascorbic acid used as a reference; and the FRAP method with EC₅₀ = 0.45 mg/mL for the n-butanol fraction of the hydroethanolic extractAnal. of the oral glucose tolerance test and comparison of the total areas under the blood glucose curve over a period of 150 min showed that the decocted extract had a significant postprandial antihyperglycemic effect in normal Wistar rats.The finding of acute toxicity doesn′t show any toxicity for the decoctate even at 2 g/Kg.These very encouraging and pos. results suggest that cistus extract could serve as a dietary supplement for both preventive and curative purposes in healthy individuals and diabetics.However, further investigations should be carried out determine and understand precisely the actions of main compounds of Cistus ladaniferus L.Moreover, the determination of the safety of these bioactive compounds should also evaluated.

01 Sep 2024·Biochemical Engineering Journal

Identification of a permissive glycosyltransferase UGT73AC11 for flavonoids glycosylation

Author: Feng, Xudong ; Liu, Xinhe ; Li, Jialin ; Xu, Wentao ; Li, Chun

Flavonoids, natural products derived from plants, have shown promising potential in food and medicine.These compounds are commonly found in the form of glycosides, which exhibit increased solubility and improved bioavailability.The glycosylation of flavonoids is mainly catalyzed by UDP-glycosyltransferase (UGT).In this study, a new UDP-glucosyltransferase UGT73AC11 from Glycyrrhiza uralensis was identified which can efficiently transfer a glucose or xylose moiety to the 7-OH or 4'-OH position of flavonoids to yield glycosides.The biochem. properties of UGT73AC11 were extensively characterized.The substrate binding mechanism was also explored through mol. dynamics simulation.Finally, UGT73AC11 was successfully coupled with a sucrose synthase to synthesize the monoglucosides of liquiritigenin with sucrose as sugar donor, with 2.1 mM neoliquiritin produced, which was the highest level reported so far.Therefore, UGT73AC11 holds great potential as a broad-spectrum flavonoid biocatalyst for large-scale synthesis of flavonoid glycosides.

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Indication	Highest Phase	Country/Location	Organization	Date
Hepatocellular Carcinoma	Preclinical	China	West China Hospital	02 Jan 2025

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