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A fast surface-matching procedure for protein-ligand docking. Author(s): YAMAGISHI, M. E. B.; MARTINS, N. F.; NESHICH, G.; CAI, W.; SHAO, X.; BEAUTRAIT, A.; MAIGRET, B. Repository: BDPA Publication year: 2006
Chemotype verboccidentafuran in Baccharis punctulata (Asteraceae): furanic sesquiterpenes correlation and molecular docking into the benzodiazepine receptor. Author(s): ASCARI, J. P.; OLIVEIRA, M. S. de; RÜDIGER, A. L.; ELISABETSKY, E.; NUNES, D. S.; IULEK, J.; SCHARF, D. R.; HEIDEN, G. The compound verboccidentafuran (1) was identified from the essential oil of the leaves of Baccharis punctulata DC. (Asteraceae) specimens for the first time in Brazil. The variation of this compound... ... Repository: BDPA Publication year: 2024
Effects of natural antimicrobial compounds propolis and copaiba on periodontal ligament fibroblasts, molecular docking, and in vivo study in Galleria mellonella. Author(s): PEDRINHA, V. F.; SANTOS, L. M.; GONÇALVES, C. P.; GARCIA, M. T.; LAMEIRA, O. A.; QUEIROGA, C. L.; MARCUCCI, M. C.; SHAHBAZI, M.-A.; SHARMA, P. K.; JUNQUEIRA, J. C.; SIPERT, C. R.; ANDRADE, F. B. de Root canal treatment addresses infectious processes that require control. Occasionally, the radicular pulp is vital and inflamed, presenting a superficial infection. To preserve pulpal remnants, conse... ... Repository: BDPA Publication year: 2024
Analysis of binding properties and specificity through identification of the interface forming residues (IFR) for serine proteases in silico docked to different inhibitors. Author(s): RIBEIRO, C.; TOGAWA, R. C.; NESHICH, I. A. P.; MAZONI, I.; MANCINI, A. L.; MINARDI, R. C. de M.; SILVEIRA, C. H. da; JARDINE, J. G.; SANTORO, M. M.; NESHICH, G. Background: Enzymes belonging to the same super family of proteins in general operate on variety of substrates and are inhibited by wide selection of inhibitors. In this work our main objective was to... ... Repository: BDPA Publication year: 2010
From plant scent defense to biopesticide discovery: evaluation of toxicity and acetylcholinesterase docking properties for Lamiaceae monoterpenes. Author(s): SENA FILHO, J. G. de; ALMEIDA, A. S. de; PINTO ZEVALLOS, D.; BARRETO, I. C.; CAVALCANTI, S. C. de H.; NUNES, R.; TEODORO, A. V.; XAVIER, H. S.; BARBOSA FILHO, J. M.; GUAN, L.; NEVES, A. L. A.; DURINGER, J. M. Monoterpenes are a highly diverse group of chemical scents that originate from plant secondary metabolic processes, one purpose of which is to serve as a defense against herbivores. Plant-derived mono... ... Repository: BDPA Publication year: 2023
First report of powdery mildew caused by Erysiphe quercicola on curly dock (Rumex crispus) in Brazil. Author(s): DORNELES, K. R.; LAMEGO, F. P.; CARATTI, F. C.; VICTORIA, A. D. A.; PAZDIORA, P. C.; DALLAGNOL, L. J. Repository: BDPA Publication year: 2019
Structural analysis of a novel N-carbamoyl-D-amino acid amidohydrolase from a Brazilian Bradyrhizobium japonicum strain: In silico insights by molecular modelling, docking and molecular dynamics. Author(s): BELLINI, R. G.; CORONADO, M. A.; PASCHOAL, A. R.; REGO, T. G. do; HUNGRIA, M.; VASCONCELOS, A. T. R. de; NICOLAS, M. F. Repository: BDPA Publication year: 2019
Structural characterization and In Vitro and In Silico studies on the Anti-?-Glucosidase activity of Anacardic acids from Anacardium occidentale. Author(s): SILVA, A. P. M. DA; SILVA, G. S. DA; OIRAM FILHO, F.; SILVA, M. F. S.; ZOCOLO, G. J.; BRITO, E. S. de The growing focus on sustainable use of natural resources has brought attention to cashew nut shell liquid (CNSL), a by-product rich in anacardic acids (AAs) with potential applications in diabetes tr... ... Repository: BDPA Publication year: 2024
Interactions between tanshinones and derivatives with PAI-1, a possible new class of anticoagulants. Author(s): SANTOS, R. V. dos; MAZONI, I.; TASIC, L. Highlights. - Warfarin is behind ~30% of preventable adverse hospital events; - Tanshinones are natural lipophilic abietane diterpenes; - Tanshinones are the most active anticoagulants in Salvia hispa... ... Repository: BDPA Publication year: 2022
Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase: a potential target to reduce Fusarium head blight disease. Author(s): BRESSO, E.; LEROUX, V.; URBAN, M.; HAMMOND-KOSACK, K. E.; MAIGRET, B.; MARTINS, N. F. Repository: BDPA Publication year: 2016

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