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Abstract

Molecular dynamics (MD) simulation is an emerging in silico technique with potential applications in diverse areas of pharmacology. Over the past three decades MD has evolved as an area of importance for understanding the atomic basis of complex phenomena such as molecular recognition, protein folding, and the transport of ions and small molecules across membranes. In this study the application of MD simulations in isolation and in conjunction with experimental approaches have provided an increased understanding of protein structure-function relationships and demonstrated promise in drug discovery of a novel multi-chemo-structure super-agonistic CellshOX Decoy Peptide Mimetic Construct as a Human Umbilical Cord blood Stem Cell Expansion Molecule in a QSAR automating modeling lead compound design approach.

Keywords

Molecular dynamics simulations, structure, function relationships, drug discovery, in silico discovery, novel multi-chemo-structure, super-agonistic, CellshOX, Decoy Peptide, Mimetic Construct, Human Umbilical, Cord blood, Stem Cell Expansion, Molecule, QSAR automating modeling, lead compound, design approach.

Article Type

Research Article – Abstract

Publication history

Received: Sep 20, 2017
Accepted: Sep 25, 2017
Published: Oct 01, 2017

Citation

Grigoriadis Ioannis, Grigoriadis George, Grigoriadis Nikolaos, George Galazios (2017) Molecular dynamics simulations: from structure function relationships to an In silico discovery of a novel multi-chemo-structure super-agonistic CellshOX Decoy Peptide Mimetic Construct as a Human Umbilical Cord blood Stem Cell Expansion Molecule in a QSAR automating modeling lead compound design approach.

Authors Info

Grigoriadis Nikolaos
Department of IT Computer Aided Personalized Myoncotherapy, Cartigenea-Cardiogenea, Neurogenea-Cellgenea, Cordigenea-HyperoligandorolTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

Grigoriadis Ioannis
Department of Computer Drug Discovery Science, BiogenetoligandorolTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

Grigoriadis George
Department of Stem Cell Bank and ViroGeneaTM,
Biogenea Pharmaceuticals Ltd,
Thessaloniki, Greece;

George Galazios
Professor of Obstetrics and Gynecology,
Democritus University of Thrace,
Komotini, Greece;

E-mail: biogeneadrug@gmail.com

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