(190ar) Nanoarchitecture Conformational Deformities, Stability and Energy Predictions: Supramolecular Deoxyribose Nucleic Acid and Functionalized Carbon Nanotube In Silico Conjugates

Riaz A. Khan*

Department of Medicinal Chemistry, College of Pharmacy, Qassim University, Qassim 51452, KSA

Abstracts: Functionalized single-walled carbon nanotube (f-CNT) and supramolecular deoxyribose nucleic acid (DNA) conjugate models were in silico developed using molecular modeling software programs. The physico-chemical characteristics and conjugate geometries for different CNT-DNA conjugates with varying masses and componential ratios in empirical and non-empirical settings as well as binding patterns and feasibility of conjugation at different sites were evaluated. The physico-chemical properties, configurational deformity in conjugate geometries and their congenial components, stability of specific conjugate in terms of energy levels and their hydrophilicity were also predicted. The characteristics of CNT-DNA conjugates with componential ratios of 1:2 were found optimal with molecular weight ratios ranging between single f-CNT of 2300 amu with two units of DNA of either 75 bps or, of 150 bps length, later for heavy uploading as molecular transporter and other similar engagements for CNT-DNA entity in a bio-medium environment.

Keywords: Functionalized carbon nanotubes (f-CNT), CNT-DNA Conjugate, Molecular modeling, Energy Minimizations, Conformational Deformities, Molecular Transporters, Bio-vehicle.