In Silico
Mostrando 1-12 de 748 artigos, teses e dissertações.
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1. In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)
The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main pr
Química Nova. Publicado em: 2022
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2. In vitro Antioxidant and Anticholinesterase Activities of Ouratea fieldingiana (Gardner) Eng. Leaf Extract and Correlation with Its Phenolics Profile with an in silico Study in Relation to Alzheimer’s Disease
Ouratea fieldingiana is a native medicinal plant from Northeastern Brazil and many biological properties are due to the phenolic constituents. The objective of this work was performing the characterization of O. fieldingiana leaf constituents to correlate with antioxidant and anticholinesterase activities by in vitro and in silico studies and thus contribute
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins
The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detecti
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. Discovery of Thiopyrimidinone Derivatives as a New Class of Human Aldose Reductase Inhibitors
Diabetes is a chronic metabolic disorder characterized by insufficient insulin production, the cells’ inability to use this insulin, or a combination of both, leading to secondary complications such as diabetic neuropathy and retinopathy. One way to prevent or control such complications is the use of aldose reductase (AR) inhibitors. In this work, we synth
Journal of the Brazilian Chemical Society. Publicado em: 2022
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5. BIOMARCADORES MOLECULARES DE DOENÇAS HUMANAS: CONCEITOS FUNDAMENTAIS, MODELOS DE ESTUDO E APLICAÇÕES CLÍNICAS
Molecular biomarkers correspond to all endogenous or exogenous biomolecules, whose presence or alteration in metabolic pathways indicate the response of a biological system to a disturbance caused by internal or external factors. The search for biomarkers has allowed deepening the knowledge of complex pathophysiological mechanisms of diseases, interactions w
Química Nova. Publicado em: 2022
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6. Pavonia Cav. SPECIES (MALVACEAE SENSU LATO) AS SOURCE OF NEW DRUGS: A REVIEW
Pavonia Cav., is a genus in the Malvaceae sensu lato family, containing 271 species with worldwide distribution, although with a higher diversity in America and Asia. Species from this genus are traditionally used in folk medicine with several biological activities, arousing scientific interest on the search for the substances responsible for such activities
Química Nova. Publicado em: 2022
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7. Synthesis and Anti-Chikungunya Virus (CHIKV) Activity of Novel 1,4-Naphthoquinone Sulfonamide and Sulfonate Ester Derivatives
Chikungunya virus (CHIKV) is a re-emerging disease caused by an alphavirus of the Togaviridae family. Since its first description in 1952, the disease has spread worldwide, affecting populations in both tropical and temperate countries. To date, there is no licensed vaccine or specific pharmacological treatment. Therefore, there is an increasing urgency in d
Journal of the Brazilian Chemical Society. Publicado em: 2022
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8. DITERPENOS ENT-ABIETANOS DE Euphorbia phosphorea (EUPHORBIACEAE)
Phytochemical study of the roots of Euphorbia phosphorea Mart. (Euphorbiaceae) was carried out through chromatographic techniques, resulting in the isolation of a new ent-abietane diterpene named 11β,12β-dihydroxy-ent-abieta-8(14),13(15)-dien-16,12α-olide (1), and of nine known ent-abietane diterpenes jolkinolide A (2), jolkinolide E (3), euphorin H (4),
Química Nova. Publicado em: 2022
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9. Association of FAAH p.Pro129Thr and COMT p.Ala72Ser with schizophrenia and comorbid substance use through next-generation sequencing: an exploratory analysis
Objective: Individuals with schizophrenia and substance use disorders have a poor prognosis and increased psychiatric symptoms. The present study aimed to explore the association of 106 genes in individuals with schizophrenia and comorbid substance use through a next-generation sequencing (NGS) analysis and different in silico algorithms. Methods: We includ
Brazilian Journal of Psychiatry. Publicado em: 2022
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10. Natural and Semisynthetic Triterpenes from Combretum leprosum Mart. with Antiplasmodial Activity
Malaria is responsible for thousands of deaths each year. Currently, artemisinin combination therapy (ACT) is used as first-choice medication against the disease. However, the emergence of resistant strains prompts the search for alternative compounds. The present study aimed to investigate the antiplasmodial activities of natural triterpenes (compounds 1 an
Journal of the Brazilian Chemical Society. Publicado em: 2022
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11. CYP450 Metabolism of a Semisynthetic Naphthoquinone, an Anticancer Drug Candidate, by Human Liver Microsomes
CNFD (6b,7-dihydro-5H-cyclopenta[b]naphtho[2,1-d]furan-5,6(9aH)-dione) is a semisynthetic naphthoquinone derived from lawsone that has cytotoxic action in different tumor lines and anticancer activity in vivo. Therefore, this molecule is a relevant candidate for drug development, but there is still no information on its human metabolism and systemic eliminat
Journal of the Brazilian Chemical Society. Publicado em: 2022
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12. Biomarker potential of hsa-miR-145-5p in peripheral whole blood of manic bipolar I patients
Objective: Bipolar I disorder (BD-I) is a type of bipolar spectrum disorder characterized by manic or mixed episodes. Detecting microRNA regulations as epigenetic actors in BD-I is important to elucidate the pathogenesis of the disease and reveal the potential of microRNAs (miRNAs) as biomarkers. Methods: We evaluated the expression profile of six candidate
Brazilian Journal of Psychiatry. Publicado em: 2022