Consulta: subjectFacets:"Docking"
Registros recuperados: 6
Data/hora: 07/06/2024 08:13:17

In silico chemical library screening and experimental validation of novel compounds with potential varroacide activities
Provedor de dados: 5
Autores: Riva, Clémence; Suzanne, Peggy; Charpentier, Gabriel; Dulin, Fabienne; Halm-lemeille, Marie-pierre; Sopkova-de Oliveira Santos, Jana.
The mite Varroa destructor is an ectoparasite and has been identified as a major cause of worldwide honey bee colony losses. The use of yearly treatments for the control of varroosis is the most common answer to prevent collapses of honey bee colonies due to the mite. However, the number of effective acaricides is small and the mite tends to become resistant to these few active molecules. In this study, we have been looking for a new original varroacide treatment inhibiting selectively Varroa destructor AChE (vdAChE) with respect to Apis mellifera AChE (amAChE). To do this an original drug design methodology was used applying virtual screening of the CERMN chemolibrary, starting from a vdAChE homology sequence model. By combining the in silico screening...
Tipo: Text
Palavras-chave: Varroa; Acetylcholinesterase; Acaricide; In silico screening; Docking; Honey bees.
Ano: 2019
URL: https://archimer.ifremer.fr/doc/00499/61033/64439.pdf

In silico analysis of binding interaction of conantokins with NMDA receptors for potential therapeutic use in Alzheimer’s disease
Provedor de dados: 80
Autores: Batool,Maleeha Waqar and Sidra.
Abstract  Background  The N-methyl-D-aspartate (NMDA) receptors are glutamate receptors that play vital roles in central nervous system development and are involved in synaptic plasticity, which is an essential process for learning and memory. The subunit N-methyl D-aspartate receptor subtype 2B (NR2B) is the chief excitatory neurotransmitter receptor in the mammalian brain. Disturbances in the neurotransmission mediated by the NMDA receptor are caused by its overexposure to glutamate neurotransmitter and can be treated by its binding to an antagonist. Among several antagonists, conantokins from cone snails are reported to bind to NMDA receptors.  Methods  This study was designed to analyze the binding mode of conantokins with NMDA receptors in both humans...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: N-methyl-D-aspartate; Glutamate; Synaptic plasticity; NR2B; Neurotransmitter; Antagonists; Conantokins; Docking; In silico; Alzheimer’s dieases.
Ano: 2017
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1678-91992017000100317

MORBIDITY/MORTALITY AND HEALTH MANAGEMENT OF SWINE IN THE UNITED STATES
Provedor de dados: 31
Autores: Bush,   Eric J.
A national survey on swine health was conducted by the National Animal Health Monitoring System ( NAHMS ) from December 1989 through January 1991. The survey sample was designed in collaboration with the National Agricultural Statistics Service (NASS ) in order to provide inferences about the nation's hog population, 95 percent of which was represented. The program consisted of two parts: the first was a general farm management and policy questionnaire  that was completed by 1,661 producers. The second part of the program was a monitoring phase that took place over a three-month period for each of 712 participating producers. Per litter estimates for the national population showed an average of 9.9 piglets born alive and 8.4 weaned. Estimates attributed 57...
Tipo: Report
Palavras-chave: NAHMS; Swine; Monitoring; Epidemiology; Production; Morbidity; Mortality; Births; Litter size; Prevention; Disease; Docking; Teeth clipping; Vaccination; Injection; Antibiotics; Water quality; Livestock Production/Industries.
Ano: 1992
URL: http://purl.umn.edu/32761

In silico molecular modeling and docking studies on the leishmanial tryparedoxin peroxidase
Provedor de dados: 52
Autores: Mutlu,Ozal.
Leishmaniasis is one of the most common form of neglected parasitic disease that affects about 350 million people worldwide. Leishmanias have a trypanothione mediated hydroperoxide metabolism to eliminate endogenous or exogenous oxidative agents. Both of 2-Cys peroxiredoxin (Prx) and glutathione peroxidase type tryparedoxin peroxidase (Px) are the terminal enzymes in the trypanothione dependent detoxification system. Therefore absence of trypanothione redox system in mammals and the sensitivity of trypanosomatids against oxidative stress, enzymes of this pathway are drug targets candidates. In this study, 3D structure of tryparedoxin peroxidase (2-Cys peroxiredoxin type) from Leishmania donovani (LdTXNPx) was described by homology modeling method based on...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Homology modeling; Docking; Leishmania donovani; Tryparedoxin peroxidase; Hydroperoxide metabolism.
Ano: 2014
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000200013

Exploring the natural chemiome to target interleukin-6 receptor (IL-6R) cytokines: an atomic scale investigation for novel rheumatoid arthritis drug discovery
Provedor de dados: 60
Autores: Chen,Qiujian; Niu,Xiaohui; Li,Nana.
ABSTRACT Natural compounds are a gold mine for treating rheumatoid arthritis (RA). The etiology of this disease is linked to inflammation, where cytokines play an important role. Strategies have been drafted for targeting cytokines as a therapeutic option in patients with RA. Inhibiting cytokines with natural compounds has become a major focus for the development of drugs to treat RA. Here, a structure-based drug design approach was employed to identify novel leads to target the interleukin 6 receptor (IL-6R). A total of 48,531 compounds of natural origin were screened. Two of these compounds were shortlisted for molecular docking simulation and tested for inhibiting gp130 dimerization in human macrophages. The results show that Lead5 (CID5329098)...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Rheumatoid arthritis/treatment/natural compounds; Cytokines/therapeutic target; Docking; Natural compounds/study.
Ano: 2017
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502017000300627

Molecular docking, synthesis and in vitro antimalarial evaluation of certain novel curcumin analogues
Provedor de dados: 60
Autores: Dohutia,Chandrajit; Chetia,Dipak; Gogoi,Kabita; Bhattacharyya,Dibya Ranjan; Sarma,Kishore.
ABSTRACT The receptor protein PfATP6 has been identified as the common target of artemisinin and curcumin. The work was initiated to assess the antimalarial activity of six curcumin derivatives based on their binding affinities and correlating the in silico docking outcome with in vitro antimalarial screening results. A ligand library of thirty two Knoevenagel condensates of curcumin were designed and docked against PfATP6 protein and six compounds with the best binding scores were synthesized and screened for their antimalarial activity against the sensitive 3D7 strain of Plasmodium falciparum. ADME/Tox, pharmacokinetic and pharmacodynamic profiles of the designed compounds were analyzed and reported. 4-FB was found to have similar binding energy to the...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Curcumin/synthesis; Curcumin/antimalarial activity; Curcumin/Knoevenagel condensates; PfATP6; Malaria; Docking; In vitro; ADME/Tox.
Ano: 2017
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502017000400603