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Volume 8
Journal of Biotechnology & Biomaterials
ISSN: 2155-952X
Adv.Biotech 2018
November 15-17, 2018
November 15-17, 2018 | Berlin, Germany
4
th
International Conference on
Advances in Biotechnology and Bioscience
Quantum computations of electronic structures of oligonucleotides used in antisense research
Henrik G Bohr
Technical University of Denmark, Denmark
Q
uantum mechanical calculations as well as clinical experiments are carried out on different important oligonucleotides
with modifications used in anti-sense research. The anti-sense research in this context is about silencing certain genes
and proteins in various diseases. The oligonucleotides are modified as phosphorothioates with LNA (Locked Nucleic Acid)
being changes which are crucial for cellular uptake and for binding to targeted strands. The theoretical and experimental
techniques employed are molecular computation using quantum mechanics (QM), for producing electronic structures for the
target molecules and chromatography experiments to distinguish and characterize the various molecules under investigation.
The huge computer calculations on these large molecules, containing more than 600 atoms, are performed with ab initio
Hartree-Fock quantum methods that are giving detailed electronic information on energy and bonding, and can differentiate
between diastereoisomers i.e. chiral states. Furthermore differential geometry techniques are used to develop and analyze
electrostatic isopotential surfaces that in principles can tell how drug molecules interact with others. Physical and chemical
descriptors of the oligonucleotides are derived from the atomic calculations and used for characterizing the theoretical and
experimental data for the chiral state of the oligonucleotides. Selecting the right chiral state of a drug is crucial for its effect and
for avoiding side-effects. Experiments have shown that a particular one out of two chiral states could be an effective drug based
on its surface form. However, it can be demonstrated that even a small change, e.g. interchanging the positions of two atoms,
can have a huge effect on the overall structure of the molecule but on the other hand also used to design new drug molecules.
Anti-sense compounds are expected to play an important role in e.g. cancer therapy.
hbohr@dtu.dkJ Biotechnol Biomater 2018, Volume 8
DOI: 10.4172/2155-952X-C6-104