The in Silico Insight into Carbon Nanotube and Nucleic Acid Bases Interaction
نویسندگان
1 Iran University of Medical Sciences, Tehran, IR Iran
2 Department of Medical Nanotechnology, Science and Research Branch, Islamic Azad Univerity, Tehran, IR Iran
3 Department of ENT-Head and Neck Surgery, ENT-Head and Neck Surgery Research Center, Rasool Akram Hospital, Iran University of Medical Sciences, Tehran, IR Iran
4 Department of ENT-Head and Neck Surgery, ENT-Head and Neck Surgery Research Center, Rasool Akram Hospital, Iran University of Medical Sciences, Tehran, IR Iran
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چکیده
Background: To explore practical applications of carbon nanotubes (CNTs) in biomedical fields the properties of their interactionwith biomolecules must be revealed. Recent years, the interaction of CNTs with biomolecules is a subject of research interest forpractical applications so that previous research explored that CNTs have complementary structure properties with single strandDNA (ssDNA).Objectives: Hence, the quantum mechanics (QM) method based on ab initio was used for this purpose. Therefore values of bindingenergy, charge distribution, electronic energy and other physical properties of interaction were studied for interaction of nucleicacid bases and SCNT.Materials and Methods: In this study, the interaction between nucleic acid bases and a (4, 4) single-walled carbon nanotube (SCNT)were investigated through calculations within quantum mechanics (QM) method at theoretical level of Hartree-Fock (HF) methodusing 6-31G basis set. Hence, the physical properties such as electronic energy, total dipole moment, charge distributions and bindingenergy of nucleic acid bases interaction with SCNT were investigated based on HF method.Results: It has been found that the guanine base adsorption is bound stronger to the outer surface of nanotube in comparison tothe other bases, consistent with the recent theoretical studies. In the other words, the results explored that guanine interactionwith SCNT has optimum level of electronic energy so that their interaction is stable. Also, the calculations illustrated that SCNTinteract to nucleic acid bases by noncovalent interaction because of charge distribution an electrostatic area is created in place ofinteraction.Conclusions: Consequently, small diameter SCNT interaction with nucleic acid bases is noncovalent. Also, the results revealedthat small diameter SCNT interaction especially SCNT (4, 4) with nucleic acid bases can be useful in practical application area ofbiomedical fields such detection and drug delivery.
