Search Results - "Brasil, Davi S.B"
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In silico identification of novel allosteric inhibitors of Dengue virus NS2B/NS3 serine protease
Published in Journal of the Serbian Chemical Society (2022)“…Although dengue is a disease that affects more than 100 countries and puts almost 400 million lives at risk each year, there is no approved antiviral in the…”
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Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis
Published in Computers in biology and medicine (01-05-2012)“…Abstract Metalloendopeptidases are zinc-dependent hydrolases enzymes with many different roles in biological systems, ranging from remodeling conjunctive…”
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Identification of (-)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a natural product isolated from Croton pullei: theoretical and experimental analysis
Published in International journal of molecular sciences (01-12-2011)“…Ferulic acid (FA) and its derivatives (FADs) are known for a variety of biological activities, such as photo-protective agent, antioxidant, antiatherogenic and…”
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Identification of Novel Protein Kinase Receptor Type 2 Inhibitors Using Pharmacophore and Structure-Based Virtual Screening
Published in Molecules (Basel, Switzerland) (18-02-2018)“…The Protein Kinase Receptor type 2 (RIPK2) plays an important role in the pathogenesis of inflammatory diseases; it signals downstream of the NOD1 and NOD2…”
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Leishmanicidal Activity of (+)-Phyllanthidine and the Phytochemical Profile of Margaritaria nobilis (Phyllanthaceae)
Published in Molecules (Basel, Switzerland) (11-12-2015)“…The effects of the Securinega alkaloid (+)-phyllanthidine on Leishmania (L.) amazonensis and the first chemical investigation of Margaritaria nobilis L.f…”
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A SAR and QSAR study of new artemisinin compounds with antimalarial activity
Published in Molecules (Basel, Switzerland) (01-01-2014)“…The Hartree-Fock method and the 6-31G** basis set were employed to calculate the molecular properties of artemisinin and 20 derivatives with antimalarial…”
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Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity
Published in Journal of the Serbian Chemical Society (2019)“…Prostate cancer is one of the leading causes of disease and death on the planet. The probable bioactive pose of 16-((diisobutylamino)methyl)-…”
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Studies of NMR, molecular docking, and molecular dynamics simulation of new promising inhibitors of cruzaine from the parasite Trypanosoma cruzi
Published in Medicinal chemistry research (15-03-2019)“…Cruzaine is the major cysteine protease of Trypanosoma cruzi . Cruzaine is involved throughout the parasite’s life cycle in host cells, and is a promising…”
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A QSAR, pharmacokinetic and toxicological study of new artemisinin compounds with anticancer activity
Published in Molecules (Basel, Switzerland) (24-07-2014)“…The Density Functional Theory (DFT) method and the 6-31G** basis set were employed to calculate the molecular properties of artemisinin and 20 derivatives with…”
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Isolation, Identification, predictions of biological activity and molecular docking of the diterpene jateorin obtained from the stem of odontocarya tamoides (D.C.) miers
Published in Chemical Data Collections (01-06-2019)“…Phytochemical studies with the stem of Odontocarya tamoides (D.C.) Miers led to the isolation of the diterpene jateorin. In the structural elucidation of this…”
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Biotransformation of chalcones by the endophytic fungus Aspergillus flavus isolated from Paspalum maritimum trin
Published in Journal of the Brazilian Chemical Society (01-07-2011)“…The fungus Aspergillus flavus isolated as endophytic of the plant Paspalum maritimum Trin. was evaluated for its potential application in biotransformation…”
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A Computational Approach Applied to the Study of Potential Allosteric Inhibitors Protease NS2B/NS3 from Dengue Virus
Published in Molecules (Basel, Switzerland) (27-06-2022)“…Dengue virus (DENV) is a danger to more than 400 million people in the world, and there is no specific treatment. Thus, there is an urgent need to develop an…”
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13
Ricinine and other constituents of Aparisthmium cordatum (Euphorbiaceae)
Published in Natural product research (01-03-2013)“…The chemical study of Aparisthmium cordatum (Euphorbiaceae) led to the isolation of tannins, together with the alkaloid ricinine and other common compounds…”
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Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues
Published in Journal of the Brazilian Chemical Society (2010)“…The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and…”
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Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity
Published in International journal of quantum chemistry (2008)“…Julocrotine, N‐(2,6‐dioxo‐1‐phenethyl‐piperidin‐3‐yl)‐2‐methyl‐butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of…”
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Volatiles, a glutarimide alkaloid and antimicrobial effects of Croton pullei (Euphorbiaceae)
Published in Molecules (Basel, Switzerland) (12-03-2013)“…Chemical investigation of Croton pullei (Euphorbiaceae) collected in the Brazilian Amazon region was revisited. The chemical composition of the essential oils…”
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