Interactions of WC Adenine base with Au, Ag nanoparticles: A DFT Study

Ranjan Sutradhar^*, Sumana Chakrabarty, Sumana Gop, T.P Sinha

Department of Physics, Bose Institute, 93/1 A. P. C. Road, Kolkata-700009

Biological research that utilizes nanoparticle (NP) techniques can provide novel insights into cell functions and molecular processes involving drug delivery, imaging, sensing and characterizing basic biological processes. Both covalent and non-covalent interaction of nanostructures with nucleobases can significantly alter the bio-molecular structure and function. The nucleotide bioavailability in solution may be affected by base specific non-covalent nucleotide adsorption on gold surfaces [1]. In Such a way many cellular process can be affected with the interaction of metal nanostructures. The surface of the nanoparticle may induce conformational changes in adsorbed protein molecules which may affect the overall bio-reactivity of the nanoparticle [2]. So the interaction of nanoparticle with DNA base (adenine in our consideration) may sometime work as an affecting agent in cellular process like DNA-protein interaction. The energetics for non-covalent interaction of Ag, Au, with DNA base (Cytosine) have been studied earlier but enough prospects are still open to study in this respect [3]. In the present study, we have investigated structural stability, spectroscopic parameter and some other thermodynamic parameters of Adenine- Silver NP and Adenine-Gold NP complexes.

Depending on electronic configurations of nanoparticles, the interaction with base can be covalent, non-covalent etc. The interactions can be at different N sites of the molecule. Structures were built using GaussView 5.0 and optimized using Gaussian 09. To anatomize the interaction, Structural, spectroscopic parameters etc. are being calculated using DFT method with different basis set and functional such as LanL2DZ/CAM-B3LYP and SDD/BPV86 as implemented in Gaussian 09 package [4].

 

Adenine with Silver Nanoparticle Adenine with Gold Nanoparticle

 

 

The results of this work will be provided at conference.

 

References:

 

[1] K A Brown, Non-covalent adsorption of nucleotide in Gold nanoparticle DNA Conjugates

Bioavailability at the Bio-nano Interface, Department of Biological Engineering, MIT, 2008

[2] M.A. Khusenovet al. The Open Biochemistry Journal, 2016, 10, 17-26

[3] Kwang-Hwi Cho et al. Bull. Korean Chem. Soc. 2008, Vol. 29, No. 1

[4] M. J. Frisch et al. Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT,