An In Silico Approach for Assessment of the Membrane Transporter Activities of Phenols: A Case Study Based on Computational Models of Transport Activity for the Transporter Bilitranslocase

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
K Venko, Marjana Novič

Abstract

Phenols are the most abundant naturally accessible antioxidants present in a human normal diet. Since numerous beneficial applications of phenols as preventive agents in various diseases were revealed, the evaluation of phenols bioavailability is of high interest of researchers, consumers and drug manufacturers. The hydrophilic nature of phenols makes a cell membrane penetration difficult, which imply an alternative way of uptake via membrane transporters. However, the structural and functional data of membrane transporters are limited, thus the in silico modelling is really challenging and urgent tool in elucidation of transporter ligands. Focus of this research was a particular transporter bilitranslocase (BTL). BTL has a broad tissue expression (vascular endothelium, absorptive and excretory epithelia) and can transport wide variety of poly-aromatic compounds. With available BTL data (pKi [mmol/L] for 120 organic compounds) a robust and reliable QSAR models for BTL transport activity were developed and extrapolated on 300 phenolic compounds. For all compounds the transporter profiles were assessed and results show that dietary phenols and some drug candidates are likely to interact with BTL. Moreover, synopsis of predictions...Continue Reading

References

Jan 1, 1997·Free Radical Biology & Medicine·G CaoR L Prior
Jul 2, 1998·Biochemical and Biophysical Research Communications·L BattistonG L Sottocasa
Aug 5, 2000·Journal of Natural Products·P G Pietta
Jan 29, 2003·The Journal of Nutritional Biochemistry·Kelly E. HeimDennis J. Bobilya
Jun 5, 2003·FEBS Letters·Sabina PassamontiFulvio Mattivi
Dec 3, 2003·Journal of Medicinal Chemistry·Catarina A GomesM Paula M Marques
Dec 20, 2003·Bioorganic & Medicinal Chemistry Letters·Viviana C BlankLeonor P Roguin
Jan 11, 2005·The American Journal of Clinical Nutrition·Claudine ManachChristian Rémésy
Jan 18, 2005·Clinica Chimica Acta; International Journal of Clinical Chemistry·Ya-Ting LeeLi-Kang Ho
Feb 11, 2005·Journal of Molecular Histology·Vanessa NicolinSabina Passamonti
May 17, 2005·Drug Discovery Today·Cheng ChangPeter Swaan
Sep 6, 2005·Bioorganic & Medicinal Chemistry·Yerra Koteswara RaoYew-Min Tzeng
Jan 18, 2006·Bioorganic & Medicinal Chemistry·Mariano CárdenasLeonor P Roguin
May 20, 2006·Medicinal Research Reviews·P FrescoM P M Marques
Mar 7, 2007·Journal of Molecular Modeling·Nelson F L MachadoMaria P Marques
Mar 21, 2007·American Journal of Epidemiology·L LetenneurP Barberger-Gateau
Oct 16, 2007·Bioorganic & Medicinal Chemistry·Kwangwoo ChunGyoonhee Han
Oct 26, 2007·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alessandra BendiniGiovanni Lercker
Feb 26, 2008·Bioorganic & Medicinal Chemistry·Claudriana LocatelliTânia B Creczynski-Pasa
Apr 11, 2008·Acta Biochimica Et Biophysica Sinica·Hao Xie
Jul 3, 2008·Journal of Agricultural and Food Chemistry·O Benavente-García, J Castillo
May 28, 2009·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Partha Pratim RoyKunal Roy
Aug 27, 2009·Cardiovascular Research·Alessandra MaestroSabina Passamonti
Jan 30, 2010·Nephron. Physiology·Anabel BrandoniAdriana M Torres
Oct 16, 2010·Journal of the Science of Food and Agriculture·Fátima Paiva-MartinsMaria P M Marques
Oct 23, 2010·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jin Dai, Russell J Mumper
Apr 21, 2011·Chemical Research in Toxicology·Teresa L SerafimPaulo J Oliveira
Jan 1, 2010·African Journal of Traditional, Complementary, and Alternative Medicines : AJTCAM·M I Khalil, S A Sulaiman
Sep 8, 2011·Food & Function·M M DiasM P M Marques
Oct 4, 2011·Analytica Chimica Acta·Špela ŽuperlSabina Passamonti
Nov 5, 2011·Biochimica Et Biophysica Acta·Jie LiangMeishan Lin
Oct 16, 2012·Bioorganic & Medicinal Chemistry·Elena MatyuginaLudmila Alexandrova

❮ Previous
Next ❯

Datasets Mentioned

BETA
Y12178.1

Methods Mentioned

BETA
NMR
in silico methods

Software Mentioned

Qsarins
Chembench platforms
CODESSA
Dragon
MOPAC
CPANNatNIC
Chembench
Metrabase

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.