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Article ; Online: Identification of potential inhibitors for N-myristoyltransferase (NMT) protein of

Nicolau, Mariana Sant'Anna Pereira / Resende, Milllena Almeida / Serafim, Pedro / Lima, Germano Yoneda Pereira / Ueira-Vieira, Carlos / Nicolau-Junior, Nilson / Yoneyama, Kelly Aparecida Geraldo

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 15, Page(s) 7019–7031

Abstract: Malaria is a neglected parasitic infection of global importance. It is mainly present in tropical countries and caused by a protozoa that belongs to the ... ...

Abstract	Malaria is a neglected parasitic infection of global importance. It is mainly present in tropical countries and caused by a protozoa that belongs to the genus
Language	English
Publishing date	2022-08-24
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2114942
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Article ; Online: L protein characterization and

Rodrigues Dutra, João Victor / Santos, Igor Andrade / Grosche, Victória Riquena / Jardim, Ana Carolina Gomes / de Aguiar, Renato Santana / Junior, Nilson Nicolau / José, Diego Pandeló

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–19

Abstract: The genus Mammarenavirus belonging to the family Arenaviridae encompasses pathogenic viral species capable of triggering severe diseases in humans, causing concern for the health system due to the high fatality rate associated with them. Currently, there ...

Abstract	The genus Mammarenavirus belonging to the family Arenaviridae encompasses pathogenic viral species capable of triggering severe diseases in humans, causing concern for the health system due to the high fatality rate associated with them. Currently, there is a dearth of specific therapies against pathogens of the genus. Natural products isolated from plants have impacted the development of drugs against several diseases. The
Language	English
Publishing date	2023-10-10
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2268186
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Article ; Online: Phytochemical composition of aerial parts and roots of Pfaffia glomerata (Spreng.) Pedersen and anticholinesterase, antioxidant, and antiglycation activities.

Franco, Rodrigo Rodrigues / Franco, Rafaella Martins / Justino, Allisson Benatti / Borges, Ana Luiza Silva / Bittar, Vinícius Prado / Saito, Natieli / Saraiva, André Lopes / Júnior, Nilson Nicolau / Otoni, Wagner Campos / Espindola, Foued Salmen

Protoplasma

2024

Abstract: The Pfaffia glomerata, a plant popularly called Brazilian ginseng, is widely used in Brazil for the treatment of various pathologies, including those associated with the Central Nervous System. 20-hydroxyecdysone (20E), a phytosteroid present in this ... ...

Abstract	The Pfaffia glomerata, a plant popularly called Brazilian ginseng, is widely used in Brazil for the treatment of various pathologies, including those associated with the Central Nervous System. 20-hydroxyecdysone (20E), a phytosteroid present in this plant, can promote adaptogenic effects in the organism, providing greater body resistance to stressors. This study aimed to evaluate the phytochemical composition and the anticholinesterase, antioxidant, and antiglycation effects of extracts and fractions of aerial parts and roots of P. glomerata, also analyzing their possible cytotoxic effects. The fractions were obtained by partitioning methanol extracts from the aerial part and roots of P. glomerata with hexane, dichloromethane, ethyl acetate, n-butanol, and water. The samples were initially tested in anticholinesterase, antioxidant, and antiglycation assays, and the most promising samples were submitted for cytotoxicity and chromatographic analyses. Mass spectrometry and chromatography methods revealed that 20E was the main compound in the dichloromethane fractions, there being 35% more 20E in the aerial part (APD) than in the roots (RD). Added to the higher concentration of 20E, the APD fraction also presented more promising results than the RD fraction in anticholinesterase and antioxidant analyses, indicating that their effects may be related to the concentration of 20E. These same fractions showed no hemolytic effects but were cytotoxic in high concentrations. These new findings contribute to scientific information about P. glomerata and open more perspectives for the understanding of its therapeutic properties, allowing the association of biological activity with the presence of 20E.
Language	English
Publishing date	2024-01-10
Publishing country	Austria
Document type	Journal Article
ZDB-ID	123809-7
ISSN	1615-6102 ; 0033-183X
ISSN (online)	1615-6102
ISSN	0033-183X
DOI	10.1007/s00709-023-01916-9
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Article ; Online: Antioxidant, antitumoral, antimetastatic effect and inhibition of collagenase enzyme activity of Eleutherine bulbosa (Dayak onion) extract: In vitro, in vivo and in silico approaches.

Silva, Regildo Márcio Gonçalves da / Alves, Caio Pismel / Barbosa, Fernando Cesar / Santos, Hugo Henrique / Adão, Kaue Mendonça / Granero, Filipe Oliveira / Figueiredo, Célia Cristina Malaguti / Figueiredo, Carlos Rogério / Nicolau-Junior, Nilson / Silva, Luciana Pereira

Journal of ethnopharmacology

2023 Volume 318, Issue Pt B, Page(s) 117005

Abstract: Ethnopharmacological relevance: Eleutherine bulbosa (Mill.) Urb., known in Brazil as "marupazinho", is a medicinal plant native to the Amazon region. The bulbs of this species are traditionally used in the form of tea or consumed in natura (salads) for ... ...

Abstract	Ethnopharmacological relevance: Eleutherine bulbosa (Mill.) Urb., known in Brazil as "marupazinho", is a medicinal plant native to the Amazon region. The bulbs of this species are traditionally used in the form of tea or consumed in natura (salads) for the treatment of hypertension, diabetes, gastrointestinal problems, breast cancer, and female fertility. It has been reported that this species possess cytotoxic compounds with anticancer action and limited underlying mechanisms. Aim of the study: This study aimed to analyze extract of E. bulbosa bulbs and evaluate antioxidant activity, antitumor and antimetastatic effects against murine B16F10-Nex2 melanoma cells, and collagenase inhibitory activity by in vitro, in vivo, and in silico approaches. Materials and methods: Determination of total polyphenols, flavonoids and anthocyanins content were performed. In addition, high performance liquid chromatography-mass spectrometry (HPLC-MS) was carried out to identify phytoconstituents from extract. Antioxidant evaluation was performed using DPPH radical scavenging, ferric ion reducing antioxidant power (FRAP), Thiobarbituric acid reactive species (TBARS) and nitric oxide (NO) tests. Antitumoral and antimetastatic activities of extract on murine B16F10-Nex2 melanoma cells were determined and inhibitory activity on collagenase was evaluated. Molecular interactions between compounds and DNA or collagenase was evaluated by molecular docking analyses. Results: Phytochemical evaluation demonstrated the presence of polyphenols, flavonoids and anthocyanins, and HPLC-MS identified the major presence of eleutherin, isoeleutherin and eleutherinol. Antioxidant evaluation showed that the extract present significant activity in all methods evaluated. In silico assay demonstrated interaction between bioactive compounds and DNA or collagenase. In addition, extract exhibited antitumor and antimetastatic actions promoted by melanoma cells and showed collagenase inhibitory activity. Conclusions: The results showed that E. bulbosa bulb extract contains bioactive compounds as flavonoids, anthocyanins and quinones of which may be responsible for the antioxidant, antitumor, antimetastatic and collagenase enzyme inhibitory activity observed in this study by in vivo, in vitro and in silico bioassays.
MeSH term(s)	Mice ; Humans ; Animals ; Antioxidants/chemistry ; Anthocyanins ; Onions ; Molecular Docking Simulation ; Flavonoids/pharmacology ; Flavonoids/chemistry ; Polyphenols ; Collagenases ; Plant Extracts/pharmacology ; Plant Extracts/therapeutic use ; Plant Extracts/chemistry ; Melanoma
Chemical Substances	Antioxidants ; Anthocyanins ; Flavonoids ; Polyphenols ; Collagenases (EC 3.4.24.-) ; Plant Extracts
Language	English
Publishing date	2023-08-05
Publishing country	Ireland
Document type	Journal Article
ZDB-ID	134511-4
ISSN	1872-7573 ; 0378-8741
ISSN (online)	1872-7573
ISSN	0378-8741
DOI	10.1016/j.jep.2023.117005
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Zs.A 1494: Show issues

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Article: Cytotoxic, antioxidant, and antiglycation activities, and tyrosinase inhibition using silver nanoparticles synthesized by leaf extract of

Silva, Regildo Márcio Gonçalves da / Do Nascimento Pereira, Isabelly / Camargo Zibordi, Laura / Pereira Rosatto, Pedro Augusto / Oliveira Granero, Filipe / Malaguti Figueiredo, Célia Cristina / Leopoldo Constantino, Carlos José / da Silva Martin, Cibely / Eloizo Job, Aldo / Nicolau-Junior, Nilson / Pereira Silva, Luciana

Journal of toxicology and environmental health. Part A

2023 Volume 87, Issue 2, Page(s) 57–76

Abstract: The present study aimed to determine the biological properties of an extract ... ...

Abstract	The present study aimed to determine the biological properties of an extract of
MeSH term(s)	Humans ; Antioxidants/pharmacology ; Antioxidants/chemistry ; Monophenol Monooxygenase ; Silver/pharmacology ; Metal Nanoparticles/chemistry ; Molecular Docking Simulation ; Plant Extracts/pharmacology ; Plant Extracts/chemistry ; Antineoplastic Agents/pharmacology ; Flavonoids/pharmacology ; DNA ; Saponins ; Anti-Bacterial Agents/pharmacology
Chemical Substances	Antioxidants ; Monophenol Monooxygenase (EC 1.14.18.1) ; Silver (3M4G523W1G) ; Plant Extracts ; Antineoplastic Agents ; Flavonoids ; DNA (9007-49-2) ; Saponins ; Anti-Bacterial Agents
Language	English
Publishing date	2023-11-27
Publishing country	England
Document type	Journal Article
ZDB-ID	1413345-3
ISSN	1528-7394 ; 0098-4108 ; 1087-2620
ISSN	1528-7394 ; 0098-4108 ; 1087-2620
DOI	10.1080/15287394.2023.2275691
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Zs.A 1268: Show issues

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Article ; Online: Roles of Bothrops jararacussu toxins I and II: Antiviral findings against Zika virus.

Cassani, Natasha Marques / Santos, Igor Andrade / Grosche, Victória Riquena / Ferreira, Giulia Magalhães / Guevara-Vega, Marco / Rosa, Rafael Borges / Pena, Lindomar José / Nicolau-Junior, Nilson / Cintra, Adélia Cristina Oliveira / Mineo, Tiago Patriarca / Sabino-Silva, Robinson / Sampaio, Suely Vilela / Jardim, Ana Carolina Gomes

International journal of biological macromolecules

2022 Volume 227, Page(s) 630–640

Abstract: Zika virus is the etiologic agent of Zika fever, and has been previously associated with cases of microcephaly, drawing the attention of the health authorities worldwide. However, no vaccine or antiviral are currently available. Phospholipases ... ...

Abstract	Zika virus is the etiologic agent of Zika fever, and has been previously associated with cases of microcephaly, drawing the attention of the health authorities worldwide. However, no vaccine or antiviral are currently available. Phospholipases A
Language	English
Publishing date	2022-12-15
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2022.12.102
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Article ; Online: In silico evaluation of lapachol derivatives binding to the Nsp9 of SARS-CoV-2.

Junior, Nilson Nicolau / Santos, Igor Andrade / Meireles, Bruno Amaral / Nicolau, Mariana Sant'Anna Pereira / Lapa, Igor Rodrigues / Aguiar, Renato Santana / Jardim, Ana Carolina Gomes / José, Diego Pandeló

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 13, Page(s) 5917–5931

Abstract: SARS-CoV-2 is the etiological agent of COVID-19, which represents a global health emergency that was rapidly declared a pandemic by the World Health Organization. Currently, there is a dearth of effective targeted therapies against viruses. Natural ... ...

Abstract	SARS-CoV-2 is the etiological agent of COVID-19, which represents a global health emergency that was rapidly declared a pandemic by the World Health Organization. Currently, there is a dearth of effective targeted therapies against viruses. Natural products isolated from traditional herbal plants have had a huge impact on drug development aimed at various diseases. Lapachol is a 1,4- naphthoquinone compound that has been demonstrated to have therapeutic effects against several diseases. SARS-CoV-2 non-structural proteins (nsps) play an important role in the viral replication cycle. Nsp9 seems to play a key role in transcription of the RNA genome of SARS-CoV-2. Virtual screening by docking and molecular dynamics suggests that lapachol derivatives can interact with Nsp9 from SARS-CoV-2. Complexes of lapachol derivatives V, VI, VIII, IX, and XI with the Nsp9 RNA binding site were subjected to molecular dynamics assays, to assess the stability of the complexes via RMSD. All complexes were stable over the course of 100 ns dynamics assays. Analyses of the hydrogen bonds in the complexes showed that lapachol derivatives VI and IX demonstrated strongest binding, with a stable or increasing number of hydrogen bonds over time. Our results demonstrate that Nsp9 from SARS-CoV-2 could be an important target in prospecting for ligands with antiviral potential. In addition, we showed that lapachol derivatives are potential ligands for SARS-CoV-2 Nsp9.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	COVID-19/drug therapy ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Naphthoquinones/pharmacology ; RNA ; SARS-CoV-2 ; Viral Proteins/chemistry
Chemical Substances	Ligands ; Naphthoquinones ; Viral Proteins ; RNA (63231-63-0) ; lapachol (B221938VB6)
Language	English
Publishing date	2021-01-22
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1875050
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Article ; Online: Protein-coding gene interaction network prediction of bioactive plant compound action against SARS-CoV-2: a novel hypothesis using bioinformatics analysis.

Santos Sobrinho, Eliane M / Santos, Hércules O / Martins, Ernane R / Fonseca, Francine Souza Alves DA / Farias, Lucyana C / Aguilar, Charles M / Pereira, Ulisses A / Nicolau Junior, Nilson / Gomes, Matheus S / Souza, Cintya N DE / Ravnjak, João Matheus A / Porto, Raphael R / Almeida, Anna Christina DE

Anais da Academia Brasileira de Ciencias

2022 Volume 94, Issue suppl 3, Page(s) e20201380

Abstract: This study aimed to verify the action of bioactive compounds from Brazilian plants on the leader genes involved in the SARS-CoV-2 pathway. The main human genes involved were identified in GeneCards and UNIPROT platforms, and an interaction network ... ...

Abstract	This study aimed to verify the action of bioactive compounds from Brazilian plants on the leader genes involved in the SARS-CoV-2 pathway. The main human genes involved were identified in GeneCards and UNIPROT platforms, and an interaction network between leader genes was established in the STRING database. To design chemo-biology interactome networks and elucidate the interplay between genes related to the disease and bioactive plant compounds, the metasearch engine STITCH 3.1 was used. The analysis revealed that SMAD3 and CASP3 genes are leader genes, suggesting that the mechanism of action of the virus on host cells is associated with the molecular effects of these genes. Furthermore, the bioactive plant compounds, such as ascorbate, benzoquinone, ellagic acid, and resveratrol was identified as a promising adjuvant for the treatment inhibiting CASP3-mediated apoptosis. Bioactive plant compounds were verified as the main pathways enriched with KEGG and related to viral infection, assessments/immune/infections, and cell proliferation, which are potentially used for respiratory viral infections. The best-ranked molecule docked in the CASP3 binding site was rutin, while the SMAD3 binding site was resveratrol. In conclusion, this work identified several bioactive compounds from Brazilian plants showing potential antiviral functions that can directly or indirectly inhibit the new coronavirus.
MeSH term(s)	Humans ; SARS-CoV-2/genetics ; Computational Biology ; Caspase 3 ; Resveratrol/pharmacology ; COVID-19/drug therapy
Chemical Substances	Caspase 3 (EC 3.4.22.-) ; Resveratrol (Q369O8926L)
Language	English
Publishing date	2022-11-21
Publishing country	Brazil
Document type	Journal Article
ZDB-ID	2046885-4
ISSN	1678-2690 ; 0001-3765
ISSN (online)	1678-2690
ISSN	0001-3765
DOI	10.1590/0001-3765202220201380
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Article ; Online: Imidazonaphthyridine effects on Chikungunya virus replication: Antiviral activity by dependent and independent of interferon type 1 pathways.

Ruiz, Uriel Enrique Aquino / Santos, Igor Andrade / Grosche, Victória Riquena / Fernandes, Rafaela Sachetto / de Godoy, Andre Schutzer / Torres, Jhoan David Aguillón / Freire, Marjorie Caroline Liberato Cavalcanti / Mesquita, Nathalya Cristina de Moraes Roso / Guevara-Vega, Marco / Nicolau-Junior, Nilson / Sabino-Silva, Robinson / Mineo, Tiago Wilson Patriarca / Oliva, Glaucius / Jardim, Ana Carolina Gomes

Virus research

2022 Volume 324, Page(s) 199029

Abstract: The Chikungunya virus (CHIKV) causes Chikungunya fever, a disease characterized by symptoms such as arthralgia/polyarthralgia. Currently, there are no antivirals approved against CHIKV, emphasizing the need to develop novel therapies. The ... ...

Abstract	The Chikungunya virus (CHIKV) causes Chikungunya fever, a disease characterized by symptoms such as arthralgia/polyarthralgia. Currently, there are no antivirals approved against CHIKV, emphasizing the need to develop novel therapies. The imidazonaphthyridine compound (RO8191), an interferon-α (IFN-α) agonist, was reported as a potent inhibitor of HCV. Here RO8191 was investigated for its potential to inhibit CHIKV replication in vitro. RO8191 inhibited CHIKV infection in BHK-21 and Vero-E6 cells with a selectivity index (SI) of 12.3 and 37.3, respectively. Additionally, RO8191 was capable to protect cells against CHIKV infection, inhibit entry by virucidal activity, and strongly impair post-entry steps of viral replication. An effect of RO8191 on CHIKV replication was demonstrated in BHK-21 through type-1 IFN production mechanism and in Vero-E6 cells which has a defective type-1 IFN production, also suggesting a type-1 IFN independent mode of action. Molecular docking calculations demonstrated interactions of RO8191 with the CHIKV E proteins, corroborated by the ATR-FTIR assay, and with non-structural proteins, supported by the CHIKV-subgenomic replicon cells assay.
MeSH term(s)	Animals ; Chlorocebus aethiops ; Humans ; Chikungunya virus ; Chikungunya Fever/drug therapy ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; Molecular Docking Simulation ; Virus Replication ; Vero Cells ; Interferon Type I/pharmacology
Chemical Substances	Antiviral Agents ; Interferon Type I
Language	English
Publishing date	2022-12-22
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	605780-9
ISSN	1872-7492 ; 0168-1702
ISSN (online)	1872-7492
ISSN	0168-1702
DOI	10.1016/j.virusres.2022.199029
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Article ; Online: Antioxidant, antitumoral, antimetastatic effect and inhibition of collagenase enzyme activity of Eleutherine bulbosa (Dayak onion) extract: In vitro, in vivo and in silico approaches

Journal of Ethnopharmacology. 2023 Aug. 05, p.117005-

2023 , Page(s) 117005–

Abstract: Eleutherine bulbosa (Mill.) Urb., known in Brazil as “marupazinho”, is a medicinal plant native to the Amazon region. The bulbs of this species are traditionally used in the form of tea or consumed in natura (salads) for the treatment of hypertension, ... ...

Abstract	Eleutherine bulbosa (Mill.) Urb., known in Brazil as “marupazinho”, is a medicinal plant native to the Amazon region. The bulbs of this species are traditionally used in the form of tea or consumed in natura (salads) for the treatment of hypertension, diabetes, gastrointestinal problems, breast cancer, and female fertility. It has been reported that this species possess cytotoxic compounds with anticancer action and limited underlying mechanisms. This study aimed to analyze extract of E. bulbosa bulbs and evaluate antioxidant activity, antitumor and antimetastatic effects against murine B16F10-Nex2 melanoma cells, and collagenase inhibitory activity by in vitro, in vivo, and in silico approaches. Determination of total polyphenols, flavonoids and anthocyanins content were performed. In addition, high performance liquid chromatography-mass spectrometry (HPLC-MS) was carried out to identify phytoconstituents from extract. Antioxidant evaluation was performed using DPPH radical scavenging, ferric ion reducing antioxidant power (FRAP), Thiobarbituric acid reactive species (TBARS) and nitric oxide (NO) tests. Antitumoral and antimetastatic activities of extract on murine B16F10-Nex2 melanoma cells were determined and inhibitory activity on collagenase was evaluated. Molecular interactions between compounds and DNA or collagenase was evaluated by molecular docking analyses. Phytochemical evaluation demonstrated the presence of polyphenols, flavonoids and anthocyanins, and HPLC-MS identified the major presence of eleutherin, isoeleutherin and eleutherinol. Antioxidant evaluation showed that the extract present significant activity in all methods evaluated. In silico assay demonstrated interaction between bioactive compounds and DNA or collagenase. In addition, extract exhibited antitumor and antimetastatic actions promoted by melanoma cells and showed collagenase inhibitory activity. The results showed that E. bulbosa bulb extract contains bioactive compounds as flavonoids, anthocyanins and quinones of which may be responsible for the antioxidant, antitumor, antimetastatic and collagenase enzyme inhibitory activity observed in this study by in vivo, in vitro and in silico bioassays.
Keywords	DNA ; anthocyanins ; antioxidant activity ; antioxidants ; breast neoplasms ; bulbs ; chemical constituents of plants ; collagenase ; computer simulation ; cytotoxicity ; diabetes ; enzyme activity ; enzyme inhibitors ; female fertility ; gastrointestinal system ; hypertension ; liquid chromatography ; mass spectrometry ; medicinal plants ; melanoma ; mice ; nitric oxide ; onions ; polyphenols ; quinones ; tea ; thiobarbituric acid-reactive substances ; traditional medicine ; Amazonia ; Brazil ; Antiproliferative ; Dayak onion ; Eleutherin ; Molecular docking ; Phenolic compounds
Language	English
Dates of publication	2023-0805
Publishing place	Elsevier B.V.
Document type	Article ; Online
Note	Pre-press version
ZDB-ID	134511-4
ISSN	1872-7573 ; 0378-8741
ISSN (online)	1872-7573
ISSN	0378-8741
DOI	10.1016/j.jep.2023.117005
Database	NAL-Catalogue (AGRICOLA)

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