Recent advances in computational chemistry for identification of ligands for biological receptors: interdisciplinary aspects
Journal Title: Medical Science Pulse - Year 2018, Vol 12, Issue 1
Abstract
Background: Computational (in silico) methods, such as quantitative structure-activity relationships (QSARs) are already well recognized and used in many screening programs related to environmental, industrial and medical chemistry. The main idea of the QSAR is that there is a relationship between molecular structure and ultimate biological effect caused by a chemical compound. In this respect the approach could be used successfully for prediction of various biological endpoints caused by chemical compounds including receptor binding affinity. Aim of the study: In the current study the capabilities for structure-activity modelling incorporated in noncommercial software tool have been employed for investigating the binding effect of xenobiotics toward estrogen and human pregnane X receptor. Material and methods: The analysis was performed by making use of the non-commercial software platform QSAR Toolbox. This system allows application of a set of built-in models for different biological effects, and also allows incorporation of new models for other endpoints. Results: Two models have been applied for predicting the binding effect toward estrogen and human pregnane X receptors of a large number of chemicals collected in a single database of high practical concern. The results show that there are many chemicals which are able to bind the investigated receptors. Since those chemicals are encountered in the environment, they could be considered as potential threat for society. Conclusions: The obtained results could be used as initial step for further experimental testing of those chemicals in order to confirm their potential to harm biological systems in the body.<br/><br/>
Authors and Affiliations
Milen Todorov
Keywords
Related Articles
- EP ID EP346460
- DOI 10.5604/01.3001.0011.6670
- Views 123
- Downloads 0
EFEKTYWNOŚĆ MASAŻU TENSEGRACYJNEGO U ZAWODOWYCH BIEGACZY DŁUGODYSTANSOWYCH - OPIS PRZYPADKU
Wstęp: Niezależnie od dyscypliny sportowej, zasad proflaktyki stosowanych przez sportowców, metod trenerskich i doświadczenia, urazy i kontuzje towarzyszą sportowcom od zawsze. Są nieuniknione, a gdy się pojawią należy z...
Prevalence of bronchial asthma and respiratory symptoms in a group of students from grodno. An example of standardized epidemiological survey
Introduction: Due to an insufficient knowledge of the real asthma prevalence rate among children and adults in Belarus, we conducted a population-based respiratory health survey.Aim of the study: The study aimed at esti...
Assessment of various aspects of using protocols in intensive care units in Plovdiv, Bulgaria.
Background: Since 1950 intensive care has become a separate and independent specialty. Significant technological advances have allowed the Intensive Care Unit (ICU)s to be monitored through the centralized work of a mult...
The use of combination therapy with 20% glycolic acid and fractional mesotherapy to reduce acne scars: a case report
Background: Acne scars are a common problem for those suffering from acne vulgaris. They may result in low self-esteem, especially if located in visible places such as the face. They may even impede normal societal funct...
Care plan of a child with myelomeningocele and coexisting hydrocephalus – a case study/ Plan opieki nad dzieckiem z przepukliną oponowo -rdzeniową i współistniejącym wodogłowiem – opis przypadku
Background: Due to the advances made by children who are born with myelomeningocele (open spina bifida), they have increased life expectancies. However, it is still important to understand the causes of neural tube defec...