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Clinical Pharmacology & Biopharmaceutics | ISSN : 2167-065X
Volume 7
September 18-19, 2018 | Amsterdam, Netherlands
6
th
European Biopharma Congress
Euro Biopharma 2018
Violina T Angelova et al., Clin Pharmacol Biopharm 2018, Volume:7
DOI: 10.4172/2167-065X-C1-029
Molecular dynamics model of melatonin and MT1 receptor
M
elatonin receptor (MT1) is an attractive target for elaboration of new drug candidates,
but unfortunately is known to be unstable out of the membrane lipid bilayer, which
makes the obtaining of a crystal structure by X-Ray diffraction (XRD) an elusive goal. Up to
now, there is no published real structure suitable for docking of new ligands targeting this
receptor. However, there are lots of model based on the data from crystallized rhodopsin,
but they are too artificial for reasonable docking of drug-like candidate molecules. To
overcome these drawbacks, we built an
in silico
molecular model of a melatonin receptor
in membrane bilayer in water cell, with explicit water molecules. For that purpose, we used
GROMACS molecular mechanics software with GROMOS force field and TYP3P water
model. Calculations were carried out in periodic boundary conditions at 300 K and one
bar pressure, physiological NaCl content and pH7. By the simulation, we caught the act of
melatonin entering the receptor which enlightened a wide variety of interactions that can
facilitate or to disturb the movement of melatonin to the hardly accessible active site of
MT1. Molecular docking of the drug like candidates was performed on receptor model. The
information can be used along with data obtained from the structure of melatonin-receptor
complex to construct new analogs of melatonin, capable not only to activate the receptor
but also to successfully manage their way to the MT1 binding site.
Biography
Violina TAngelova has completed her PhD in Organic Chemistry from Institute of Organic Chemistry with Centre of
Phytochemistry, Bulgarian Academy of Science, in 2004. She has 22 years of research experience and published
more than 29 papers in reputed journals. Currently, she is an Associate Professor at the Faculty of Pharmacy,
Medical University of Sofia.
violina_stoyanova@abv.bgViolina T Angelova
Institute of Neurobiology
Bulgaria
Co-Authors
Miroslav Rangelov
2
,
Nadezhda Todorova
3
Jana Tchekalarova
4
2
IOCCP, BAS, Bulgaria
3
IBER, Bulgaria
4
Institute of Neurobiology - BAS, Bulgaria