Anti-African trypanocidal and antimalarial activity of natural flavonoids, dibenzoylmethanes and synthetic analogues

Santos, Djalma A. P. dos; Braga, Patrícia Aparecida de Campos; Silva, M Fátima das G F da; Fernandes, João B.; Vieira, Paulo C.; Magalhães, Aderbal F.; Magalhães, Eva G.; Marsaioli, Anita Jocelyne; Moraes, Valéria Regina de Souza; Rattray, Lauren; Croft, Simon L.

doi:10.1211/jpp.61.02.0017

Cited by 14 publications

(4 citation statements)

References 37 publications

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“…As was previously shown, flavonoids are potential lead structures for the discovery of new trypanocidal drugs [37] . The activity of flavonoids is closely linked to their structure and the number of phenolic OH groups [38] .…”

Section: Discussionmentioning

confidence: 84%

“…As was previously shown, flavonoids are potential lead structures for the discovery of new trypanocidal drugs. [37] The activity of flavonoids is closely linked to their structure and the number of phenolic OH groups. [38] The flavonoids with a high number of phenolic OH groups were especially active in all human cancer cell lines and in T. b. brucei (Table 3).…”

Section: Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Flavonoids in Scutellaria immaculata and S. ramosissima (Lamiaceae) and their biological activity

Mamadalieva

Herrmann

El-Readi

et al. 2011

Journal of Pharmacy and Pharmacology

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Section: Discussionmentioning

confidence: 84%

Section: Discussionmentioning

confidence: 99%

Flavonoids in Scutellaria immaculata and S. ramosissima (Lamiaceae) and their biological activity

Mamadalieva

Herrmann

El-Readi

et al. 2011

Journal of Pharmacy and Pharmacology

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“…magnifica (Engl.) Emmerich (Rutaceae) was fractionated to obtain 2′-hydroxy-3,4,4′,5,6′-pentamethoxychalcone (1) which exhibited an antiplasmodial activity with an IC 50 of 6.9 µM on 3D7 [11]. A new β-hydroxydihydrochalcone named (S)-elatadihydrochalcone (2) was isolated from the seedpods of Tephrosia elata Deflers.…”

Section: Phenolic Derivativesmentioning

confidence: 99%

Natural Products Published in 2009 from Plants Traditionally Used to Treat Malaria

Béro

Quetin-Leclercq

2010

Planta Med

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Malaria is a major parasitic disease and is responsible for almost one million deaths each year in Africa. There is an urgent need to discover new active compounds. Nature and particularly plants are a potential source of new antimalarial drugs since they contain a quantity of metabolites with a great variety of structures and pharmacological activities. This review covers the compounds with antiplasmodial activity isolated from plants which have been published during 2009 organized according to their phytochemical classes. Details are given for substances with IC₅₀ values ≤ 11 µM. Sixty-seven references are identified.

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“…Table 1 shows the ∆Gbind MM/GBSA values of the top five rescored compounds. A- Nubbe_867 ( de Sousa et al, 2014 ); B- Nubbe_1884 ( Braz Filho and Gottlieb, 1971 ); C- Nubbe_1310 ( dos Santos et al, 2009 ); D- Nubbe_1890 ( Braz Filho and Gottlieb, 1971 ); E- Nubbe_2328 ( Ferracin et al, 1998 ), as well as the reference inhibitor 3WL. Supplementary Table S1 shows the ∆Gbind values obtained by the MM/GBSA method for all flavonoids used in this study.…”

Section: Resultsmentioning

confidence: 99%

Harnessing Brazilian biodiversity database: identification of flavonoids as potential inhibitors of SARS-CoV-2 main protease using computational approaches and all-atom molecular dynamics simulation

da Rocha,

da Costa,

da Costa

et al. 2024

Front. Chem.

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SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) is the etiological agent responsible for the global outbreak of COVID-19 (Coronavirus Disease 2019). The main protease of SARS-CoV-2, Mpro, is a key enzyme that plays a vital role in mediating viral replication and transcription. In this study, a comprehensive computational approach was employed to investigate the binding affinity, selectivity, and stability of natural product candidates as potential new antivirals acting on the viral polyprotein processing mediated by SARS-CoV-2 Mpro. A library of 288 flavonoids extracted from Brazilian biodiversity was screened to select potential Mpro inhibitors. An initial filter based on Lipinski’s rule of five was applied, and 204 compounds that did not violate any of the Lipinski rules were selected. The compounds were then docked into the active site of Mpro using the GOLD program, and the poses were subsequently re-scored using MM-GBSA (Molecular Mechanics Generalized Born Surface Area) binding free energy calculations performed by AmberTools23. The top five flavonoids with the best MM-GBSA binding free energy values were selected for analysis of their interactions with the active site residues of the protein. Next, we conducted a toxicity and drug-likeness analysis, and non-toxic compounds were subjected to molecular dynamics simulation and free energy calculation using the MM-PBSA (Molecular Mechanics Poisson-Boltzmann Surface Area) method. It was observed that the five selected flavonoids had lower MM-GBSA binding free energy with Mpro than the co-crystal ligand. Furthermore, these compounds also formed hydrogen bonds with two important residues, Cys145 and Glu166, in the active site of Mpro. Two compounds that passed the drug-likeness filter showed stable conformations during the molecular dynamics simulations. Among these, NuBBE_867 exhibited the best MM-PBSA binding free energy value compared to the crystallographic inhibitor. Therefore, this study suggests that NuBBE_867 could be a potential inhibitor against the main protease of SARS-CoV-2 and may be further examined to confirm our results.

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Anti-African trypanocidal and antimalarial activity of natural flavonoids, dibenzoylmethanes and synthetic analogues

Abstract: Dibenzoylmethanes represent a novel class of compounds tested for the first time as antimalarial and trypanocidal agents.

Cited by 14 publications

References 37 publications

Flavonoids in Scutellaria immaculata and S. ramosissima (Lamiaceae) and their biological activity

Flavonoids in Scutellaria immaculata and S. ramosissima (Lamiaceae) and their biological activity

Natural Products Published in 2009 from Plants Traditionally Used to Treat Malaria

Harnessing Brazilian biodiversity database: identification of flavonoids as potential inhibitors of SARS-CoV-2 main protease using computational approaches and all-atom molecular dynamics simulation

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