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Article ; Online: Natural Isatin Derivatives Against Black Fungus: In Silico Studies.

Hossain, Md Saddam / Rahman, Md Anisur / Dey, Prithbey Raj / Khandocar, Md Parvez / Ali, Md Yeakub / Snigdha, Mahajabin / Coutinho, Henrique Douglas Melo / Islam, Muhammad Torequl

Current microbiology

2024 Volume 81, Issue 5, Page(s) 113

Abstract: During this coronavirus pandemic, when a lot of people are already severely afflicted with SARS-CoV-19, the dispersion of black fungus is making it worse, especially in the Indian subcontinent. Considering this situation, the idea for an in silico study ... ...

Abstract	During this coronavirus pandemic, when a lot of people are already severely afflicted with SARS-CoV-19, the dispersion of black fungus is making it worse, especially in the Indian subcontinent. Considering this situation, the idea for an in silico study to identify the potential inhibitor against black fungal infection is envisioned and computational analysis has been conducted with isatin derivatives that exhibit considerable antifungal activity. Through this in silico study, several pharmacokinetics properties like absorption, distribution, metabolism, excretion, and toxicity (ADMET) are estimated for various derivatives. Lipinski rules have been used to observe the drug likeliness property, and to study the electronic properties of the molecules, quantum mechanism was analyzed using the density functional theory (DFT). After applying molecular docking of the isatin derivatives with sterol 14-alpha demethylase enzyme of black fungus, a far higher docking affinity score has been observed for the isatin sulfonamide-34 (derivative 1) than the standard fluconazole. Lastly, molecular dynamic (MD) simulation has been performed for 100 ns to examine the stability of the proposed drug complex by estimating Root Mean Square Deviation (RMSD), Radius of gyration (Rg), Solvent accessible surface area (SASA), Root Mean Square Fluctuation (RMSF), as well as hydrogen bond. Listed ligands have precisely satisfied every pharmacokinetics requirement for a qualified drug candidate and they are non-toxic, non-carcinogenic, and have high stability. This natural molecule known as isatin derivative 1 has shown the potential of being a drug for fungal treatment. However, the impact of the chemicals on living cells requires more investigation and research.
MeSH term(s)	Humans ; Isatin ; Molecular Docking Simulation ; Antifungal Agents ; Coronavirus Infections ; Fungi
Chemical Substances	Isatin (82X95S7M06) ; Antifungal Agents
Language	English
Publishing date	2024-03-12
Publishing country	United States
Document type	Journal Article
ZDB-ID	134238-1
ISSN	1432-0991 ; 0343-8651
ISSN (online)	1432-0991
ISSN	0343-8651
DOI	10.1007/s00284-024-03621-z
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Article: Editorial: Gastrointestinal and Liver Effects of Fruits and Their Synergism With Drug Therapy: Exploring Possible Mechanisms of Action.

Wanderley, Almir Gonçalves / Quintans Júnior, Lucindo José / Melo Coutinho, Henrique Douglas / Guedes da Silva Almeida, Jackson Roberto / De Menezes, Irwin Rose Alencar

Frontiers in pharmacology

2022 Volume 13, Page(s) 940668

Language	English
Publishing date	2022-07-01
Publishing country	Switzerland
Document type	Editorial
ZDB-ID	2587355-6
ISSN	1663-9812
ISSN	1663-9812
DOI	10.3389/fphar.2022.940668
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Article ; Online: Effectiveness of biochar as an adsorbent for pesticides: Systematic review and meta-analysis.

Holanda, Márcio Anderson Silva / Coelho Menezes, Jorge Marcell / Coutinho, Henrique Douglas Melo / Teixeira, Raimundo Nonato Pereira

Journal of environmental management

2023 Volume 345, Page(s) 118719

Abstract: The use of pesticides is intense in agriculture and has caused contamination in water, air and soil. This fact led to the need to study strategies that can minimize the effects that these pesticides have caused to the environment. In this context, ... ...

Abstract	The use of pesticides is intense in agriculture and has caused contamination in water, air and soil. This fact led to the need to study strategies that can minimize the effects that these pesticides have caused to the environment. In this context, biochar appears, as a type of material that has the ability to remove chemical substances, and because they can be activated with different chemical agents, they are extremely effective in the adsorption of toxic substances. Therefore, the aim of the study was to evaluate the use of biochar as a bioadsorbent for pesticides. This is a systematic review with meta-analysis and meta-regression, as the PRISMA protocol recommendations. Studies from the last 20 years were included, with at least the abstract available and considering preferentially experimental studies. Qualitative studies or studies with high risk of bias, other reviews and duplicates were excluded. The variables analyzed were the presence of factors that prove the effectiveness or not of pesticide adsorption. Studies with a superficial approach or those that do not show positivity or negativity in relation to the outcome were excluded. The search was conducted on the sources: Scopus, Web of Science electronic databases, PubMed (of the US National Library of Medicine, National Institutes of Health) and ScienceDirect (Elsevier). For better investigative determination, the data were searched separately. The descriptors used for the search were the following: Agrochemicals AND Activated Carbon AND Adsorption. Initially, 2431 references were found, from which 14 were selected to compose the meta-analysis review. With the joint analysis of the data, it was possible to verify using the random model (since the studies assess different contexts) that there is a proportion of effectiveness of the intervention of 81% (with a 95% confidence interval), ranging from 75 to 88%, which is represented by the meta-analysis diamond that is the final result of the statistical analysis. Biochar is effective in removing impurities, even including features such as low cost. There is a considerable lack of studies on the topic of pesticide adsorption with the use of biochar. The studies approach a very heterogeneous perspective on the subject, exposing different contexts.
MeSH term(s)	Pesticides ; Charcoal ; Soil ; Agriculture
Chemical Substances	Pesticides ; biochar ; Charcoal (16291-96-6) ; Soil
Language	English
Publishing date	2023-08-01
Publishing country	England
Document type	Meta-Analysis ; Systematic Review ; Journal Article
ZDB-ID	184882-3
ISSN	1095-8630 ; 0301-4797
ISSN (online)	1095-8630
ISSN	0301-4797
DOI	10.1016/j.jenvman.2023.118719
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Article: Impacts of the Residual Trace Metals of Aquaculture in Net Cages on the Quality of Sediment.

Melo Júnior, Hênio do Nascimento / de Paula Filho, Francisco José / Menezes, Jorge Marcel Coelho / de Araújo, José Augusto Soares / Gonçalves Santana, Jorge Ederson / Melo, Hênio Vitor Sobral / Vieira, Rosimara de Sales / de Morais Oliveira-Tintino, Cícera Datiane / Tintino, Saulo Relison / Coutinho, Henrique Douglas Melo / Teixeira, Raimundo Nonato Pereira

Life (Basel, Switzerland)

2023 Volume 13, Issue 2

Abstract: Anthropogenic pollution by trace metals in aquatic environments in semiarid zones is a critical area of investigation. The objective of this study was to investigate the concentration and spatial distribution of trace metals in surface sediments in the ... ...

Abstract	Anthropogenic pollution by trace metals in aquatic environments in semiarid zones is a critical area of investigation. The objective of this study was to investigate the concentration and spatial distribution of trace metals in surface sediments in the Rosário reservoir, which is affected by the intensive aquaculture of Tilápia-do-Nilo (
Language	English
Publishing date	2023-01-27
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2662250-6
ISSN	2075-1729
ISSN	2075-1729
DOI	10.3390/life13020338
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Article ; Online: Pharmacological Activities of Plant-Derived Fraxin with Molecular Mechanisms: A Comprehensive Review.

Ferdous, Jannatul / Bhuia, Md Shimul / Chowdhury, Raihan / Rakib, Asraful Islam / Aktar, Mst Asma / Al Hasan, Md Sakib / Melo Coutinho, Henrique Douglas / Islam, Muhammad Torequl

Chemistry & biodiversity

2024 , Page(s) e202301615

Abstract: Fruits and vegetables serve not only as sources of nutrition but also as medicinal agents for the treatment of diverse diseases and maladies. These dietary components are significant resources of phytochemicals that demonstrate therapeutic properties ... ...

Abstract	Fruits and vegetables serve not only as sources of nutrition but also as medicinal agents for the treatment of diverse diseases and maladies. These dietary components are significant resources of phytochemicals that demonstrate therapeutic properties against many illnesses. Fraxin is a naturally occurring coumarin glycoside mainly present in various species of Fraxinus genera, having a multitude of therapeutic uses against various diseases and disorders. This study focuses to investigate the pharmacological activities, botanical sources, and biopharmaceutical profile of the phytochemical fraxin based on different preclinical and non-clinical studies to show the scientific evidence and to evaluate the underlying molecular mechanisms of the therapeutic effects against various ailments. For this, data was searched and collected (as of February 15, 2024) in a variety of credible electronic databases, including PubMed/Medline, Scopus, Springer Link, ScienceDirect, Wiley Online, Web of Science, and Google Scholar. The findings demonstrated favorable outcomes in relation to a range of diseases or medical conditions, including inflammation, neurodegenerative disorders such as cerebral ischemia-reperfusion (I/R) and depression, viral infection, as well as diabetic nephropathy. The phytochemical also showed protective effects such as osteoprotective, renoprotective, pulmoprotective, hepatoprotective, and gastroprotective effects due to its antioxidant capacity. Fraxin has a great capability to diminish oxidative stress-related damage in different organs by stimulating the antioxidant enzymes, downregulating nuclear factor kappa B and NLRP3, and triggering the Nrf2/ARE signaling pathways. Fraxin exhibited poor oral bioavailability because of reduced absorption and a wide distribution into tissues of different organs. However, extensive research is required to decipher the biopharmaceutical profiles, and clinical studies are necessary to establish the efficacy of the natural compound as a reliable therapeutic agent.
Language	English
Publishing date	2024-03-20
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2139001-0
ISSN	1612-1880 ; 1612-1872
ISSN (online)	1612-1880
ISSN	1612-1872
DOI	10.1002/cbdv.202301615
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Article: Synergistic Antioxidant Activity of Four-Component Mixture of Essential Oils: Basil, Cedarwood, Citronella and Thyme for the Use as Medicinal and Food Ingredient.

Baj, Tomasz / Kowalska, Grażyna / Kowalski, Radosław / Szymańska, Jolanta / Kai, Guoyin / Coutinho, Henrique Douglas Melo / Sieniawska, Elwira

Antioxidants (Basel, Switzerland)

2023 Volume 12, Issue 3

Abstract: Mixture design is a statistical tool used to obtain the maximum desired effect using the minimum number of experiments. The aim of the presented work was the optimization of the composition of a mixture of essential oils from basil, citronella, cedarwood ...

Abstract	Mixture design is a statistical tool used to obtain the maximum desired effect using the minimum number of experiments. The aim of the presented work was the optimization of the composition of a mixture of essential oils from basil, citronella, cedarwood and thyme using simplex-lattice mixture design method. The optimized parameter was an antioxidant activity measured in DPPH assay and expressed as effective concentration (EC
Language	English
Publishing date	2023-02-25
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2704216-9
ISSN	2076-3921
ISSN	2076-3921
DOI	10.3390/antiox12030577
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Article ; Online: Chemical Characterization and Biological Activities of Jandaíra Stingless Bee Products (Melipona subnitida, Ducke, 1911): A Brief Review.

de Menezes Dantas, Débora / Rodrigues Dos Santos Barbosa, Cristina / Silva Macêdo, Nair / de Sousa Silveira, Zildene / Rodrigues Bezerra, Suieny / Henrique Bezerra, Antonio / Lira da Silva, José Bruno / Martins da Costa, José Galberto / Sarmento Silva, Tania Maria / Douglas Melo Coutinho, Henrique / Assis Bezerra da Cunha, Francisco

Chemistry & biodiversity

2024 Volume 21, Issue 2, Page(s) e202301407

Abstract: Melipona subnitida (Ducke, 1911), a species of stingless bee, popularly known as Jandaíra, has a wide distribution in the Brazilian Northeast region, being an important pollinator of the Caatinga biome. This bee produces products such as honey, ... ...

Abstract	Melipona subnitida (Ducke, 1911), a species of stingless bee, popularly known as Jandaíra, has a wide distribution in the Brazilian Northeast region, being an important pollinator of the Caatinga biome. This bee produces products such as honey, geopropolis, pollen (saburá) and wax that are traditionally used for therapeutic purposes and some studies report the biological properties, as well as its chemical composition. This review aimed to select, analyze and gather data published in the literature focusing on the chemical profile and bioactivities described for M. subnitida products. Data collection was carried out through the Capes Journal Portal platform, using the following databases: Web of Science, Scopus, and PubMed. Original articles published in English and Portuguese were included, with no time limitation. The chemical composition of M. subnitida products has been investigated through chromatographic analysis, demonstrating the presence of a variety of phenolic compounds, such as flavonoids and phenylpropanoids, among other classes of secondary metabolites. These products also have several biological activities, including antioxidant, healing, antinociceptive, anti-inflammatory, antidepressant, antidyslipidemic, antiobesity, antifungal, antibacterial and prebiotic. Among the biological activities reported, the antioxidant activity was the most investigated. These data show that products derived from the stingless bee M. subnitida have promising bioactive compounds. This review provides useful information about the bioactivities and chemical profile of Melipona subnitida bee products, and a direction for future research, which should focus on understanding the mechanisms of action associated with the already elucidated pharmacological activities, as well as the bioactive properties of the main isolate's constituents identified in the chemical composition of these products.
MeSH term(s)	Bees ; Animals ; Honey/analysis ; Anti-Bacterial Agents/pharmacology ; Antioxidants/pharmacology ; Phenols/analysis ; Antifungal Agents
Chemical Substances	Anti-Bacterial Agents ; Antioxidants ; Phenols ; Antifungal Agents
Language	English
Publishing date	2024-01-12
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2139001-0
ISSN	1612-1880 ; 1612-1872
ISSN (online)	1612-1880
ISSN	1612-1872
DOI	10.1002/cbdv.202301407
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Article ; Online: Chemical Profile and Biological Potential of Scaptotrigona Bee Products (Hymenoptera, Apidae, Meliponini): An Review.

de Sousa Silveira, Zildene / Silva Macêdo, Nair / de Menezes Dantas, Débora / Vieira Brito, Samuel / Silva Dos Santos, Helcio / Regis de Sousa Gomes, Renata Valéria / Douglas Melo Coutinho, Henrique / Bezerra da Cunha, Francisco Assis / Vanusa da Silva, Márcia

Chemistry & biodiversity

2024 Volume 21, Issue 4, Page(s) e202301962

Abstract: Stingless bees belong to the Meliponini tribe and are widely distributed in the tropics and subtropics, where they perform important ecological services. Among the best distributed groups of stingless bees is the genus Scaptotrigona, which includes 22 ... ...

Abstract	Stingless bees belong to the Meliponini tribe and are widely distributed in the tropics and subtropics, where they perform important ecological services. Among the best distributed groups of stingless bees is the genus Scaptotrigona, which includes 22 species distributed throughout the neotropical region, including the area from Mexico to Argentina. Bees of this genus are responsible for the production of products such as honey, propolis, geopropolis and fermented pollen ("saburá"). This review aimed to provide an overview of the chemical composition and biological activities associated with derived products from stingless bees of the genus Scaptotrigona. The bibliographic review was carried out through searches in the Scopus, Web of Science, ScienceDirect and PubMed databases, including publications from 2003 to January 2023. The study of the chemodiversity of products derived from Scaptotrigona demonstrated the mainly presence of flavonoids, phenolic acids, terpenoids and alkaloids. It was also demonstrated that products derived from bees of the genus Scaptotrigona exhibit a wide range of biological effects, such as antibacterial, antioxidant, anti-inflammatory and antifungal activities, among other bioactivities. This review provides an overview of phytochemical and pharmacological investigations of the genus Scaptotrigona. However, it is essential to clarify the toxicity and food safety of these products.
MeSH term(s)	Animals ; Anti-Bacterial Agents/pharmacology ; Bees ; Honey ; Hymenoptera ; Mexico ; Propolis/pharmacology ; Flavonoids/chemistry ; Flavonoids/isolation & purification ; Flavonoids/pharmacology ; Hydroxybenzoates/chemistry ; Hydroxybenzoates/isolation & purification ; Hydroxybenzoates/pharmacology ; Terpenes/chemistry ; Terpenes/isolation & purification ; Terpenes/pharmacology ; Anti-Inflammatory Agents/chemistry ; Anti-Inflammatory Agents/isolation & purification ; Anti-Inflammatory Agents/pharmacology
Chemical Substances	Anti-Bacterial Agents ; Propolis (9009-62-5) ; Flavonoids ; phenolic acid (I3P9R8317T) ; Hydroxybenzoates ; Terpenes ; Anti-Inflammatory Agents
Language	English
Publishing date	2024-03-21
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2139001-0
ISSN	1612-1880 ; 1612-1872
ISSN (online)	1612-1880
ISSN	1612-1872
DOI	10.1002/cbdv.202301962
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Article ; Online: Anticonvulsant effect of (±) citronellal possibly through the GABAergic and voltage-gated sodium channel receptor interaction pathways: In vivo and in silico studies.

Chowdhury, Raihan / Bhuia, Md Shimul / Al Hasan, Md Sakib / Ansari, Siddique Akber / Ansari, Irfan Aamer / Gurgel, Ana Pavla Almeida Diniz / Coutinho, Henrique Douglas Melo / Islam, Muhammad Torequl

Neurochemistry international

2024 Volume 175, Page(s) 105704

Abstract: This study aimed to investigate the anticonvulsant effects of citronellal (CIT) and possible underlying mechanisms through an isoniazid (INH)-induced seizure (convulsion) via in vivo and in silico studies. For this, convulsions were induced by the oral ... ...

Abstract	This study aimed to investigate the anticonvulsant effects of citronellal (CIT) and possible underlying mechanisms through an isoniazid (INH)-induced seizure (convulsion) via in vivo and in silico studies. For this, convulsions were induced by the oral administration of INH (300 mg/kg) to the mice. The animals were treated orally with different doses of CIT (50, 100, and 200 mg/kg). Vehicle served as a negative control (NC), while diazepam (DZP) (2 mg/kg) and carbamazepine (CAR) (80 mg/kg) were provided (p.o.) as positive controls (PC). A combination therapy of CIT (middle dose) with DZP and CAR was also given to two separate groups of animals to estimate the synergistic or antagonistic effects. Molecular docking and visualization of ligand-receptor interactions are also estimated through different computational tools. The results of the in vivo study showed that CIT dose-dependently significantly (p < 0.05) exhibited a higher onset of seizures while reducing the frequency and duration of seizures in mice compared to the NC group. Besides these, in combination therapy, CIT significantly antagonized the activity of CAR and DZP, leading to a reduction in the onset of seizures and an increase in their frequency and duration compared to treatment with CAR and DZP alone. Additionally, molecular docking revealed that the CIT exhibited a moderate binding affinity (-5.8 kcal/mol) towards the GABA
MeSH term(s)	Mice ; Animals ; Anticonvulsants/pharmacology ; Anticonvulsants/therapeutic use ; Receptors, GABA-A ; Molecular Docking Simulation ; Diazepam/pharmacology ; Diazepam/therapeutic use ; Seizures/chemically induced ; Seizures/drug therapy ; Benzodiazepines ; Acyclic Monoterpenes ; Aldehydes
Chemical Substances	Anticonvulsants ; Receptors, GABA-A ; citronellal (QB99VZZ7GZ) ; Diazepam (Q3JTX2Q7TU) ; Benzodiazepines (12794-10-4) ; Acyclic Monoterpenes ; Aldehydes
Language	English
Publishing date	2024-02-22
Publishing country	England
Document type	Journal Article
ZDB-ID	283190-9
ISSN	1872-9754 ; 0197-0186
ISSN (online)	1872-9754
ISSN	0197-0186
DOI	10.1016/j.neuint.2024.105704
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Article ; Online: Synergistic Antioxidant Activity of Four—Component Mixture of Essential Oils: Basil, Cedarwood, Citronella and Thyme for the Use as Medicinal and Food Ingredient

Baj, Tomasz / Kowalska, Grażyna / Kowalski, Radosław / Szymańska, Jolanta / Kai, Guoyin / Coutinho, Henrique Douglas Melo / Sieniawska, Elwira

Antioxidants. 2023 Feb. 25, v. 12, no. 3

2023

Abstract	Mixture design is a statistical tool used to obtain the maximum desired effect using the minimum number of experiments. The aim of the presented work was the optimization of the composition of a mixture of essential oils from basil, citronella, cedarwood and thyme using simplex-lattice mixture design method. The optimized parameter was an antioxidant activity measured in DPPH assay and expressed as effective concentration (EC₅₀). The test results showed an interesting synergy between the components of essential oils. The prepared binary and quaternary mixtures were characterized by higher activity than simple average activity. The designed mixture with approximated highest antioxidant activity was composed of: 54.4% citronella essential oil, 33.0% thyme essential oil, 9.2% cedarwood essential oil and 3.4% basil essential oil and its approximated activity was in agreement with experimental values. This work confirmed that it is possible to approximate the best antioxidant composition of four essential oils used as a potential medicinal and food ingredient.
Keywords	Citronella ; antioxidant activity ; antioxidants ; basil ; cedarwood oil ; food composition ; thyme
Language	English
Dates of publication	2023-0225
Publishing place	Multidisciplinary Digital Publishing Institute
Document type	Article ; Online
ZDB-ID	2704216-9
ISSN	2076-3921
ISSN	2076-3921
DOI	10.3390/antiox12030577
Database	NAL-Catalogue (AGRICOLA)

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