Phytochemical constituents of<i>Inula britannica</i>as potential inhibitors of dihydrofolate reductase: A strategic approach against shigellosis

Jose, Sandra; Devi, Sreevidya S.; Shakthi, P; Al-Khafaji, Khattab

doi:10.1080/07391102.2021.1966508

Cited by 7 publications

(3 citation statements)

References 73 publications

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“…Diverse natural metabolites of various structural classes, including terpenoids, have been assessed for their DHFR inhibition (DHFRI) capacity using in silico or in vitro approaches [ 21 , 22 , 23 , 24 ]. For example, cynaropicrin is a sesquiterpene lactone reported from artichoke that has notable DHFRI potential (IC 50 7.1 µM) [ 24 ].…”

Section: Resultsmentioning

confidence: 99%

Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies

et al. 2023

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Dihydrofolate reductase (DHFR) is a crucial enzyme that maintains the levels of 5,6,7,8-tetrahydrofolate (THF) required for the biological synthesis of the building blocks of DNA, RNA, and proteins. Over-activation of DHFR results in the progression of multiple pathological conditions such as cancer, bacterial infection, and inflammation. Therefore, DHFR inhibition plays a major role in treating these illnesses. Sesquiterpenes of various types are prime metabolites derived from the marine sponge Dactylospongia elegans and have demonstrated antitumor, anti-inflammation, and antibacterial capacities. Here, we investigated the in silico potential inhibitory effects of 87 D. elegans metabolites on DHFR and predicted their ADMET properties. Compounds were prepared computationally for molecular docking into the selected crystal structure of DHFR (PDB: 1KMV). The docking scores of metabolites 34, 28, and 44 were the highest among this series (gscore values of −12.431, −11.502, and −10.62 kcal/mol, respectively), even above the co-crystallized inhibitor SRI-9662 score (−10.432 kcal/mol). The binding affinity and protein stability of these top three scored compounds were further estimated using molecular dynamic simulation. Compounds 34, 28, and 44 revealed high binding affinity to the enzyme and could be possible leads for DHFR inhibitors; however, further in vitro and in vivo investigations are required to validate their potential.

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Section: Resultsmentioning

confidence: 99%

Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies

et al. 2023

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“…Luteolin 3'-methyl ether (chrysoeriol) from P. britannicum, based on in silico studies was selected as a potential inhibitor of dihydrofolate reductase (DHFR-1) and may be considered as a potential therapeutic agent in Shigella dysenteriae type 1 infections [301].…”

Section: Biological Activity Of Flavonesmentioning

confidence: 99%

“…Other flavonols from C. iphionoides, kaempferol 3,7-dimethyl ether (kumatakenin) and quercetin 3,3'-dimethyl ether demonstrated antifungal activity and inhibited aggregation of human blood platelets induced by both ADP and collagen [146,147]. Quercetagetin 6,7,4'-trimethyl ether, based on in silico studies on P. britannicum metabolites, was selected for the further investigation as a potential inhibitor of dihydrofolate reductase that may find use in the therapy of shigellosis [301].…”

Section: Biological Activity Of Flavonolsmentioning

confidence: 99%

Polyphenols of the Inuleae-Inulinae and Their Biological Activities: A Review

Malarz,

Michalska,

Stojakowska

2024

Preprint

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Polyphenols are ubiquitous plant metabolites that demonstrate biological activities essential to the plant-environment interactions. They are of interest to plant food consumers, as well as to the food, pharmaceutical and cosmetic industry. The class of the plant metabolites comprises both widespread (chlorogenic acids, luteolin, quercetin) and unique compounds of diverse chemical structures but of the common biosynthetic origin. Polyphenols, next to sesquiterpenoids are regarded as the major class of the Inuleae-Inulinae metabolites responsible for the pharmacological activity of medicinal plants from the subtribe (Blumea spp., Dittrichia spp., Inula spp., Pulicaria spp. and others). Recent decades have brought a rapid development of molecular and analytical techniques which resulted in better understanding of the taxonomic relationships within the Inuleae tribe and in a plethora of data concerning the chemical constituents of the Inuleae-Inulinae. The current taxonomical classification has introduced changes in the well-established botanical names and rearranged the genera based on molecular plant genetic studies. The newly created chemical data together with the earlier phytochemical studies may provide some complementary information on biochemical relationships within the subtribe. Moreover, they may at least partly explain pharmacological activities of the plant preparations traditionally used in therapy. The current review aimed to systematize the knowledge on the polyphenols of the Inulae-Inulinae.

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The Complete Chloroplast Genome of Inula britannica: Unraveling the Phylogeny, Evolution, and Taxonomic Significance of the Genus Inula

Yuan,

Ni,

et al. 2024

Plant Mol Biol Rep

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Phytochemical constituents ofInula britannicaas potential inhibitors of dihydrofolate reductase: A strategic approach against shigellosis

Cited by 7 publications

References 73 publications

Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies

Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies

Polyphenols of the Inuleae-Inulinae and Their Biological Activities: A Review

The Complete Chloroplast Genome of Inula britannica: Unraveling the Phylogeny, Evolution, and Taxonomic Significance of the Genus Inula

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