Molecular Docking
Mostrando 1-12 de 261 artigos, teses e dissertações.
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1. 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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2. 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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3. Benzophenone Derivatives Showed Dual Anti-Inflammatory and Antiproliferative Activities by Inhibiting COX Enzymes and Promote Cyclin E Downregulation
Considering the promising antitumor effects of compounds with dual anti-inflammatory and antiproliferative activities, thus benzophenones analogs (2-7) were evaluated on in vivo anti-inflammatory assay and molecular docking analysis. Those with the best molecular docking results were in vitro evaluated on cyclooxygenase (COX) enzymes and tested regarding ant
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. Anti-Hyperglycemic Activities, Molecular Docking and Structure-Activity Relationships (SARs) Studies of Endiandric Acids and Kingianins from Endiandra kingiana
Diabetes has become a severe chronic disease worldwide with patients significantly increasing daily. Due to the side effects of insulin and oral hypoglycaemic agents employed in diabetes treatment, scientists are working hard to develop alternative approaches from natural plants that inhibit α-amylase and α-glucosidase. Consequently, by performing a phytoc
Journal of the Brazilian Chemical Society. Publicado em: 2022
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5. 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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6. 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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7. Diacetate Naphthoquinone Derivatives Tethered to 1,2,3-Triazoles: Synthesis and Cytotoxicity Evaluation in Caco-2 Cells
Acetylated compounds prepared from naphthoquinones have been reported as antitumoral prodrugs. Exploring the synthetic versatility of the naphthoquinone and triazolic nuclei, herein we report a simple and efficient synthetic route to prepare a series of sixteen prodrugs prototype of 1,2,3-triazoles-naphthoquinodoic acetyl derivatives. The compounds 10a-10h a
Journal of the Brazilian Chemical Society. Publicado em: 2022
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8. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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9. Inhibitory effects of L-3-phenyllacitc acid on the activity of mushnroom pholyphenol oxidase
Abstract Polyphenol oxidase is the popular enzyme involved in fruit-vegetable browning and melanin synthesis. In the present paper, L-3-phenyllactic acid, a natural bacteriostatic substance, was investigated as an inhibitor of polyphenol oxidase. The results were demonstrated that the residual enzyme activity of polyphenol oxidase decreased gradually with th
Food Sci. Technol. Publicado em: 2021-06
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10. Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling
In the brain of patients with chronic Alzheimer’s disease (AD), the butyrylcholinesterase (BuChE) levels rise while the acetylcholinesterase (AChE) levels decrease. Therefore, development of new selective BuChE inhibitors is of vital importance. Here we present a series of bis(n)-lophine analogues, where two lophine derivatives are connected by a methylene
J. Braz. Chem. Soc.. Publicado em: 2021-06
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11. Synthesis, Hypoglycemic Effect, Antimicrobial and Molecular Docking Studies of Organotin(IV) Complexes Derived From N-Phthalimido β-Amino Acid Derivatives
N-Phthalimido β-amino acid derivatives, 3-phthalimido-3(2-hydroxyphenyl) propanoic acid (P2HPA) and 3-phthalimido-3(2-nitrophenyl) propanoic acid (P2NPA) with new series of di- and triorganotin(IV) complexes (1-12) have been designed and synthesized. All the ligands and organotin(IV) complexes were characterized by elemental analysis, Fourier transform infr
J. Braz. Chem. Soc.. Publicado em: 2021-05
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12. Inhibition of Acetylcholinesterase by Coumarin-Linked Amino Acids Synthetized via Triazole Associated with Molecule Partition Coefficient
A previous study for the identification of acetylcholinesterase (AChE) inhibitors demonstrated that the hybrid between tyrosol, the 1,2,3-triazole nucleus, and the coumarin group, namely 7-({1-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-4-methyl-2H-chromen-2-one (10), has a high enzyme inhibitory activity. Here, we synthesized analogues of 10 v
J. Braz. Chem. Soc.. Publicado em: 2021-03