Identification and characterization of citalopram new metabolites with the use of UHPLC-Q-TOF technique: In silico toxicity assessment of the identified transformation products

2020 ◽  
Vol 186 ◽  
pp. 113299
Author(s):  
Maciej Gawlik ◽  
Jakub Trawiński ◽  
Robert Skibiński
Keyword(s):  
In Silico ◽  
Transformation Products ◽  
Toxicity Assessment ◽  
In Silico Toxicity ◽  
Identification And Characterization ◽  
New Metabolites

Removal of pharmaceuticals in hospital wastewater by solar photo-Fenton with Fe3+-EDDS using a pilot raceway pond reactor: Transformation products and in silico toxicity assessment

2021 ◽  
Vol 164 ◽  
pp. 106014
Author(s):  
Elisabeth Cuervo Lumbaque ◽  
Renata M. Cardoso ◽  
Adriano de Araújo Gomes ◽  
Sixto Malato ◽  
José A. Sánchez Pérez ◽  
...  
Keyword(s):  
In Silico ◽  
Transformation Products ◽  
Toxicity Assessment ◽  
Hospital Wastewater ◽  
Raceway Pond ◽  
In Silico Toxicity

scholarly journals Identification and characterization of in silico, in vivo, in vitro, and reactive metabolites of infigratinib using LC-ITMS: bioactivation pathway elucidation and in silico toxicity studies of its metabolites

RSC Advances ◽  
2020 ◽  
Vol 10 (28) ◽  
pp. 16231-16244 ◽  
Author(s):  
Nasser S. Al-Shakliah ◽  
Mohamed W. Attwa ◽  
Adnan A. Kadi ◽  
Haitham AlRabiah
Keyword(s):  
In Silico ◽  
Reactive Intermediates ◽  
Reactive Metabolites ◽  
Laboratory Work ◽  
Iminium Ions ◽  
In Silico Toxicity ◽  
Identification And Characterization

An in silico web designer tool was utilized to guide laboratory work for infigratinib metabolism. Sixteen metabolites of infigratinib and seven reactive intermediates (three iminium ions and four 1,4 benzoquinones) were characterized using LC-ITMS.

In silico identification and characterization of sensory motifs in the transcriptional regulators of the ArsR-SmtB family

Metallomics ◽  
2018 ◽  
Vol 10 (10) ◽  
pp. 1476-1500 ◽  
Author(s):  
Rima Roy ◽  
Saikat Samanta ◽  
Surajit Patra ◽  
Nav Kumar Mahato ◽  
Rudra P. Saha
Keyword(s):  
In Silico ◽  
Transcriptional Regulators ◽  
Transcriptional Repressors ◽  
Structural Elements ◽  
In Silico Identification ◽  
Metal Efflux ◽  
Identification And Characterization ◽  
Secondary Structural Elements ◽  
Efflux Proteins

The ArsR-SmtB family of transcriptional repressors regulates the transcription of metal-efflux proteins by binding specific metals at a variety of secondary structural elements, called motifs, on the surface of the proteins.

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