In silico identification of novel small molecule umami peptide from ovotransferrin

2021 ◽  
Author(s):  
Wenzhu Zhao ◽  
Jingbo He ◽  
Zhipeng Yu ◽  
Sijia Wu ◽  
Jianrong Li ◽  
...  
Keyword(s):  
Small Molecule ◽  
In Silico ◽  
In Silico Identification

scholarly journals In silico identification and in vivo characterization of small molecule therapeutic hypothermia mimetics

2017 ◽  
Vol 25 (24) ◽  
pp. 6597-6604 ◽  
Author(s):  
Claire Coderch ◽  
María Díaz de Cerio ◽  
Jose María Zapico ◽  
Rafael Peláez ◽  
Ignacio M. Larrayoz ◽  
...  
Keyword(s):  
Therapeutic Hypothermia ◽  
Small Molecule ◽  
In Silico ◽  
In Silico Identification ◽  
In Vivo Characterization

Abstract 2166: In silico identification and biological evaluation of potent small molecule inhibitors targeting GAB1 pleckstrin homology domain

2012 ◽  
Author(s):  
Sabrina Dumas ◽  
Lei Du-Cuny ◽  
Sylvestor Moses ◽  
Zuohe Song ◽  
Shuxing Zhang ◽  
...  
Keyword(s):  
Small Molecule ◽  
In Silico ◽  
Small Molecule Inhibitors ◽  
Biological Evaluation ◽  
Pleckstrin Homology Domain ◽  
Pleckstrin Homology ◽  
In Silico Identification

scholarly journals In silico identification of potent small molecule inhibitors targeting epidermal growth factor receptor 1

2018 ◽  
Vol 14 (1) ◽  
pp. 18 ◽  
Author(s):  
Lijia Cheng ◽  
Xiaoheng Guo ◽  
Zheng Shi ◽  
Jie Chen ◽  
Xiaolan Guo ◽  
...  
Keyword(s):  
Epidermal Growth Factor Receptor ◽  
Growth Factor ◽  
Epidermal Growth Factor ◽  
Small Molecule ◽  
In Silico ◽  
Small Molecule Inhibitors ◽  
Growth Factor Receptor ◽  
Epidermal Growth ◽  
In Silico Identification

In Silico Identification of Small Molecule Mimetics of the Pro-Apoptotic BH3-Helix

2011 ◽  
Vol 8 (4) ◽  
pp. 355-362
Author(s):  
Melanie Fullbeck ◽  
Julia Hossbach ◽  
Ines S. Jaeger ◽  
Peter T. Daniel ◽  
Robert Preissner
Keyword(s):  
Small Molecule ◽  
In Silico ◽  
In Silico Identification

In Silico Identification of Novel Orthosteric Inhibitors of Sphingosine Kinase 1 (SK1)

2018 ◽  
Vol 19 (5) ◽  
pp. 430-444
Author(s):  
Ozge Bayraktar ◽  
Elif Ozkirimli ◽  
Kutlu O. Ulgen
Keyword(s):  
In Silico ◽  
Sphingosine Kinase ◽  
Sphingosine Kinase 1 ◽  
In Silico Identification

In Silico Identification and Molecular Characterization of Extracellular Cathepsin L Proteases from Giardia duodenalis

2020 ◽  
Vol 17 (4) ◽  
pp. 342-351
Author(s):  
Sergio A. Durán-Pérez ◽  
José G. Rendón-Maldonado ◽  
Lucio de Jesús Hernandez-Diaz ◽  
Annete I. Apodaca-Medina ◽  
Maribel Jiménez-Edeza ◽  
...  
Keyword(s):  
In Silico ◽  
Cathepsin L ◽  
Three Dimensional ◽  
Giardia Duodenalis ◽  
Evolutionary Genetics ◽  
Extracellular Proteins ◽  
In Silico Identification ◽  
Dimensional Models ◽  
Three Dimensional Models

Background: The protozoan Giardia duodenalis, which causes giardiasis, is an intestinal parasite that commonly affects humans, mainly pre-school children. Although there are asymptomatic cases, the main clinical features are chronic and acute diarrhea, nausea, abdominal pain, and malabsorption syndrome. Little is currently known about the virulence of the parasite, but some cases of chronic gastrointestinal alterations post-infection have been reported even when the infection was asymptomatic, suggesting that the cathepsin L proteases of the parasite may be involved in the damage at the level of the gastrointestinal mucosa. Objective: The aim of this study was the in silico identification and characterization of extracellular cathepsin L proteases in the proteome of G. duodenalis. Methods: The NP_001903 sequence of cathepsin L protease from Homo sapienswas searched against the Giardia duodenalisproteome. The subcellular localization of Giardia duodenaliscathepsin L proteases was performed in the DeepLoc-1.0 server. The construction of a phylogenetic tree of the extracellular proteins was carried out using the Molecular Evolutionary Genetics Analysis software (MEGA X). The Robetta server was used for the construction of the three-dimensional models. The search for possible inhibitors of the extracellular cathepsin L proteases of Giardia duodenaliswas performed by entering the three-dimensional structures in the FINDSITEcomb drug discovery tool. Results: Based on the amino acid sequence of cathepsin L from Homo sapiens, 8 protein sequences were identified that have in their modular structure the Pept_C1A domain characteristic of cathepsins and two of these proteins (XP_001704423 and XP_001704424) are located extracellularly. Threedimensional models were designed for both extracellular proteins and several inhibitory ligands with a score greater than 0.9 were identified. In vitrostudies are required to corroborate if these two extracellular proteins play a role in the virulence of Giardia duodenalisand to discover ligands that may be useful as therapeutic targets that interfere in the mechanism of pathogenesis generated by the parasite. Conclusion: In silicoanalysis identified two proteins in the Giardia duodenalisprotein repertoire whose characteristics allowed them to be classified as cathepsin L proteases, which may be secreted into the extracellular medium to act as virulence factors. Three-dimensional models of both proteins allowed the identification of inhibitory ligands with a high score. The results suggest that administration of those compounds might be used to block the endopeptidase activity of the extracellular cathepsin L proteases, interfering with the mechanisms of pathogenesis of the protozoan parasite Giardia duodenalis.

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