scholarly journals Psoralen and Bergapten: In Silico Metabolism and Toxicophoric Analysis of Drugs Used to Treat Vitiligo

2009 ◽  
Vol 12 (3) ◽  
pp. 378 ◽  
Author(s):  
Vinicius Barreto Da Silva ◽  
Daniel Fábio Kawano ◽  
Ivone Carvalho ◽  
Edemilson Cardoso Conceição ◽  
Osvaldo Freitas ◽  
...  
Keyword(s):  
Expert Systems ◽  
Computational Chemistry ◽  
In Silico ◽  
Phase 1 ◽  
Toxic Effects ◽  
Biotransformation Products ◽  
Metabolic Reactions ◽  
Toxic Drugs

PURPOSE: to discuss the contribution of psoralen and bergapten metabolites on psoralens toxicity. METHODS: Computational chemistry prediction of metabolic reactions and toxicophoric groups based on the expert systems Derek and Meteor. RESULTS: a total of 15 metabolites were suggested for both psoralen and bergapten based on phase 1 and 2 biotransformations until the 3rd generation. Five toxicophoric substructures were shared among psoralen, bergapten and their corresponding metabolites; one toxicophoric marker (resorcinol) was only identified in bergapten and its biotransformation products. CONCLUSION: Although the toxic effects of psoralens are well known and documented, there is little information concerning the role of their metabolites in this process. We believe this work add to the knowledge of which molecular substructures are relevant to the process of metabolism and toxicity induction, thus guiding the search and development of more effective and less toxic drugs to treat vitiligo.

Toxic Effects of Cypermethrin on Sperms and The Possible Protective Role of Vitamines C and E : An Invitro Study

2012 ◽  
Vol 20 (2) ◽  
pp. 101-119
Author(s):  
Sahar El-Dakroory ◽  
Amal El-Bakary ◽  
Adel Zalata ◽  
Hussien Abd Elaziz
Keyword(s):  
Protective Role ◽  
Toxic Effects

scholarly journals The Role of High-Resolution Analytical Techniques in the Development of Functional Foods

2021 ◽  
Vol 22 (6) ◽  
pp. 3220
Author(s):  
Álvaro Fernández-Ochoa ◽  
Francisco Javier Leyva-Jiménez ◽  
María De la Luz Cádiz-Gurrea ◽  
Sandra Pimentel-Moral ◽  
Antonio Segura-Carretero
Keyword(s):  
High Resolution ◽  
Functional Foods ◽  
Intervention Studies ◽  
Analytical Techniques ◽  
Nutritional Intervention ◽  
Bioactive Properties ◽  
Metabolic Reactions ◽  
Bioactive Potential ◽  
Endogenous Metabolites

The approaches based on high-resolution analytical techniques, such as nuclear magnetic resonance or mass spectrometry coupled to chromatographic techniques, have a determining role in several of the stages necessary for the development of functional foods. The analyses of botanical extracts rich in bioactive compounds is one of the fundamental steps in order to identify and quantify their phytochemical composition. However, the compounds characterized in the extracts are not always responsible for the bioactive properties because they generally undergo metabolic reactions before reaching the therapeutic targets. For this reason, analytical techniques are also applied to analyze biological samples to know the bioavailability, pharmacokinetics and/or metabolism of the compounds ingested by animal or human models in nutritional intervention studies. In addition, these studies have also been applied to determine changes of endogenous metabolites caused by prolonged intake of compounds with bioactive potential. This review aims to describe the main types and modes of application of high-resolution analytical techniques in all these steps for functional food development.

scholarly journals Intracellular Na+ Modulates Pacemaking Activity in Murine Sinoatrial Node Myocytes: An In Silico Analysis

2021 ◽  
Vol 22 (11) ◽  
pp. 5645
Author(s):  
Stefano Morotti ◽  
Haibo Ni ◽  
Colin H. Peters ◽  
Christian Rickert ◽  
Ameneh Asgari-Targhi ◽  
...  
Keyword(s):  
Heart Failure ◽  
Membrane Potential ◽  
In Silico ◽  
Sinoatrial Node ◽  
In Silico Analysis ◽  
Ankyrin B ◽  
Deficient Mice ◽  
Silico Analysis ◽  
Bursting Activity

Background: The mechanisms underlying dysfunction in the sinoatrial node (SAN), the heart’s primary pacemaker, are incompletely understood. Electrical and Ca2+-handling remodeling have been implicated in SAN dysfunction associated with heart failure, aging, and diabetes. Cardiomyocyte [Na+]i is also elevated in these diseases, where it contributes to arrhythmogenesis. Here, we sought to investigate the largely unexplored role of Na+ homeostasis in SAN pacemaking and test whether [Na+]i dysregulation may contribute to SAN dysfunction. Methods: We developed a dataset-specific computational model of the murine SAN myocyte and simulated alterations in the major processes of Na+ entry (Na+/Ca2+ exchanger, NCX) and removal (Na+/K+ ATPase, NKA). Results: We found that changes in intracellular Na+ homeostatic processes dynamically regulate SAN electrophysiology. Mild reductions in NKA and NCX function increase myocyte firing rate, whereas a stronger reduction causes bursting activity and loss of automaticity. These pathologic phenotypes mimic those observed experimentally in NCX- and ankyrin-B-deficient mice due to altered feedback between the Ca2+ and membrane potential clocks underlying SAN firing. Conclusions: Our study generates new testable predictions and insight linking Na+ homeostasis to Ca2+ handling and membrane potential dynamics in SAN myocytes that may advance our understanding of SAN (dys)function.

scholarly journals The potential role of glycosaminoglycans in serum amyloid A fibril formation by in silico approaches

2021 ◽  
pp. 100080
Author(s):  
Martyna Maszota-Zieleniak ◽  
Annemarie Danielsson ◽  
Sergey A. Samsonov
Keyword(s):  
In Silico ◽  
Serum Amyloid A ◽  
Potential Role ◽  
Fibril Formation ◽  
Serum Amyloid ◽  
Amyloid A

In silico analysis of selenoprotein N (Gallus gallus): absence of EF-hand motif and the role of CUGS-helix domain in antioxidant protection

Metallomics ◽  
2021 ◽  
Vol 13 (3) ◽  
Author(s):  
Shi-Yong Zhu ◽  
Li-Li Liu ◽  
Yue-Qiang Huang ◽  
Xiao-Wei Li ◽  
Milton Talukder ◽  
...  
Keyword(s):  
In Silico ◽  
Common Ancestor ◽  
In Silico Analysis ◽  
Antioxidant Protection ◽  
Jnk Pathway ◽  
Downstream Target ◽  
Ef Hand ◽  
Silico Analysis

Abstract Selenoprotein N (SEPN1) is critical to the normal muscular physiology. Mutation of SEPN1 can raise congenital muscular disorder in human. It is also central to maturation and structure of skeletal muscle in chicken. However, human SEPN1 contained an EF-hand motif, which was not found in chicken. And the biochemical and molecular characterization of chicken SEPN1 remains unclear. Hence, protein domains, transcription factors, and interactions of Ca2+ in SEPN1 were analyzed in silico to provide the divergence and homology between chicken and human in this work. The results showed that vertebrates’ SEPN1 evolved from a common ancestor. Human and chicken's SEPN1 shared a conserved CUGS-helix domain with function in antioxidant protection. SEPN1 might be a downstream target of JNK pathway, and it could respond to multiple stresses. Human's SEPN1 might not combine with Ca2+ with a single EF-hand motif in calcium homeostasis, and chicken SEPN1 did not have the EF-hand motif in the prediction, indicating the EF-hand motif malfunctioned in chicken SEPN1.

scholarly journals Antidiabetic activity of some pentacyclic acid triterpenoids, role of PTP–1B: In vitro, in silico, and in vivo approaches

2011 ◽  
Vol 46 (6) ◽  
pp. 2243-2251 ◽  
Author(s):  
Juan José Ramírez-Espinosa ◽  
Maria Yolanda Rios ◽  
Sugey López-Martínez ◽  
Fabian López-Vallejo ◽  
José L. Medina-Franco ◽  
...  
Keyword(s):  
In Silico ◽  
Antidiabetic Activity ◽  
Ptp 1B

scholarly journals In silico study of PEI-PEG-squalene-dsDNA polyplex formation: The delicate role of PEG length to the binding of PEI to DNA

2021 ◽  
Author(s):  
Tudor Vasiliu ◽  
Bogdan Florin Florin Craciun ◽  
Andrei Neamtu ◽  
Lilia Clima ◽  
Dragos Lucian Isac ◽  
...  
Keyword(s):  
Tissue Engineering ◽  
Polyethylene Glycol ◽  
Gene Delivery ◽  
In Silico ◽  
Biomedical Applications ◽  
Experimental Studies ◽  
Biomedical Devices ◽  
In Silico Study ◽  
Or Gene

The biocompatible hydrophilic polyethylene glycol (PEG) is widely used in biomedical applications, such as drug or gene delivery, tissue engineering or as antifouling in biomedical devices. Experimental studies have shown...

Sign in / Sign up

Export Citation Format

Share Document