The ability of DNA to capture oligonucleotide molecules in solution is of great importance
in genetics, medical diagnostics, and drug discovery. The DNA hybridization event in which the
probe, which is usually a single-stranded DNA (ssDNA) covalently immobilized on a functionalized
surface, recognizes the complementary target and forms a stable duplex structure that is the basis of
highly specific bio recognizing devices.
In this computational study, molecular modeling and Quantitative Structure Activity Relationship (QSAR) calculations
were utilized at PM3 level in order to evaluate the interaction of aldehyde ssDNA on chitosan-functionalized silicon substrate
and the biological activity of the proposed compounds. Molecular modeling of ssDNA 5’-(TTCA) attached on chitosan-
functionalized silicon dioxide substrate was carried out. Molecular modeling and QSAR calculations were utilized
at MM3 level in order to evaluate the interaction of target DNA on DNA probe on chitosan-functionalized silicon substrate
through hydrogen bonding and the biological activity of the proposed compounds.