Consulta: subjectFacets:"In silico screening"
Registros recuperados: 2
Data/hora: 07/06/2024 04:42:10

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

Validation of computationally predicted substrates for laccase
Provedor de dados: 52
Autores: Reena,; Dhall,Purnima; Kumar,Rita; Kumar,Anil.
Present study reports the validation (oxidation) of computationally predicted oxidation of xenobiotic contaminants by commercially available pure laccase from Trametes versicolor. Selected contaminants were predicted as potential targets for laccase oxidation by using in-silico docking tool. The oxidation by laccase was measured by change in absorbance at specific λ max of each compound. Sinapic acid and tyrosine were taken as positive and negative controls, respectively. Oxidation was observed in m-chlorophenol, 2,4 di-chlorophenol, 2,4,6 tri-chlorophenol, captan, atrazine and thiodicarb, except malathion, which showed no activity. It could be speculated that the predicted substrates showing oxidation shared homology at structural and chemical level with...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Biodegradation; In silico screening; Laccase; Xenobiotics.
Ano: 2014
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132014000500803