Sharif Digital Repository

Experimental data of the DNA cyclization (J-factor) at short length scales exceed the theoretical expectation based on the wormlike chain (WLC) model by several orders of magnitude. Here, we propose that asymmetric bending rigidity of the double helix in the groove direction can be responsible for extreme bendability of DNA at short length scales and it also facilitates DNA loop formation at these lengths. To account for the bending asymmetry, we consider the asymmetric elastic rod (AER) model which has been introduced and parametrized in an earlier study [B. Eslami-Mossallam and M. R. Ejtehadi, Phys. Rev. E 80, 011919 (2009)]. Exploiting a coarse grained representation of the DNA molecule... 

Interaction of the DNA thymine base with Cu+ and Zn3+ was studied to explore: a) The metal binding energy (MIA) of thymine with Cu+ and Zn2+ and b) The possible correlation between charge transfer and MIAs. The gas-phase Cu+ and Zn2+ affinities of thymine, as well as the Mulliken charges, on the complexed metal cations were both determined at the same computational level, including the density functional level and employing the hybrid B3LYP exchange correlation potential in connection with the 6-311++G (d,p) basis set. All the molecular complexes were obtained by interaction between the most stable tautomer of thymine and two transition mono and divalent (Cu+, Zn2+) metal ions. To probe all... 

Density functional theory (DFT) calculations were performed at the B3LYP level with a 6-311++G(d,p) basis set to systematically explore the geometrical multiplicity and binding strength for complexes formed by Li+, Na+, and K+ with cytidine and 2′-deoxycytidine. All computational studies indicate that the metal ion affinity (MIA) decreases from Li+ to Na+ and K+ for cytosine nucleosides. For example, for cytidine the affinity for the above metal ions are 79.5, 55.2, and 41.8 and for 2′-deoxycytidine, 82.8, 57.4, and 42.2 kcal/mol, respectively. It is also interesting to mention that linear correlations between calculated MIA values and the atomic numbers (Z) of the above metal ions were... 

As a B group vitamins, vitamin B9 is a Water-soluble vitamin which is produced by plants and microorganisms (bacteria and yeasts). Vitamin B9 plays an important role in the production of proteins and nucleic acids in body and also is one of the substances that prevents the development of neural tube defects in the fetus. Methods: Electrochemical behavior of vitamin B9 was studied using a potentiostat/galvanostat SAMA 500, electroanalyzer system, I. R. Iran. A three-electrode system was used, including a glassy carbon working electrode (d = 2.0 mm, purchased from Azar Electrode Co., Urmia, I.R. Iran), an Ag/AgCl (saturated KCl) reference electrode and a Pt wire auxiliary electrode.... 

We have performed molecular dynamics simulation on B-DNA duplex (CGCGAATTGCGC) at different temperatures. The DNA was immerged in a salt-water medium with 1 M NaCl concentration to investigate salt effect on the denaturation process. At each temperature, configurational entropy is estimated using the covariance matrix of atom-positional fluctuations, from which the melting temperature (T m) was found to be 349 K. The calculated configuration entropy for different bases shows that the melting process involves more peeling (including fraying from the ends) conformations, and therefore the untwisting of the duplex and peeling states form the transition state of the denaturation process. There... 

Superparamagnetic iron oxide nanoparticles (SPION) are being increasingly used in various biomedical applications such as hyperthermia, cell and protein separation, enhancing resolution of magnetic resonance imaging, and drug delivery. However, the toxicity data for SPION are limited. In this study, uncoated and single polyvinyl alcohol coated SPION with high chemical reactivity (due to the bigger surface area) were synthesized using a coprecipitation method. Cytotoxicity of these magnetic nanoparticles and their ability to cause arrest in cell life-cycles was investigated. Interaction of these nanoparticles with adhesive mouse fibroblast cell line (L929) was probed using MTT assay. High... 

Super-paramagnetic iron oxide nanoparticles (SPIONs) are recognized as powerful biocompatible materials for use in various biomedical applications, such as drug delivery, magnetic-resonance imaging, cell/protein separation, hyperthermia and transfection. This study investigates the impact of high concentrations of SPIONs on cytotoxicity and cell-cycle effects. The interactions of surfacesaturated (via interactions with cell medium) bare SPIONs and those coated with poly(vinyl alcohol) (PVA) with adhesive mouse fibroblast cells (L929) are investigated using an MTT assay. The two SPION formulations are synthesized using a co-precipitation method. The bare and coated magnetic nanoparticles with... 

A nonlocal harmonic elastic rod model is proposed to describe the elastic behavior of short DNA molecules. We show that the nonlocal interactions contribute to effective bending energy of the molecule and affect its apparent persistence length. It is also shown that the anomalous behavior which has been observed in all-atom molecular dynamic simulations [A. K. Mazur, Biophys. J. 134, 4507 (2006)] can be a consequence of both nonlocal interactions between DNA base pairs and the intrinsic curvature of DNA  

In recent years, there has been increasing interest in damaged DNA and RNA nucleobases. These damaged nucleobases can cause DNA mutation, resulting in various diseases such as cancer. Alkylating agents are mutagenic and carcinogenic in a variety of prokaryotic and eukaryotic organisms. The present study employs density functional theory (DFT/B3LYP) with the 6-311++G(d,p) basis set to investigate the effect of chemical damage in O-alkyl pyrimidines such as O4-methylthymine, O2-methylcytosine and O 2-methylthymine. We compared the intrinsic properties, such as proton affinities, gas phase acidities, equilibrium tautomerization and nucleobase pair's hydrogen bonding properties, of these... 

Although numerous molecular methods for spinal muscular atrophy (SMA) detection have been exploited, most of hem are laborious, time consuming and costly. Recently, gold nanoparticles (AuNPs) have attracted attention in the field of colourimetric bioanalysis, because AuNP aggregation can be tracked with the naked eye as well as ultraviolet-visible (UV-vis) peak analysis. Here, based on a non-cross linking platform, a colourimetric-based method was used to evaluate the capability of thiolated oligo-AuNPs (Au nanoprobes) to distinguish between normal individuals, carriers and those with SMA. In this platform, removal of the repulsive force of the Au nanoprobes using high salt concentration... 

Aims: Our goal was the characterization of a new moderate thermophilic polycyclic aromatic hydrocarbon (PAH)-utilizing Nocardia strain. Methods and Results: A thermophilic bacterium, strain TSH1, was isolated from a contaminated soil. The macroscopic and microscopic features fit well with the description of Nocardia species. The results of 16S rRNA gene analysis showed 100% match to the type strain of N. otitidiscaviarum DSM 43242T. Strain TSH1 showed the same mycolic acid pattern as the type strain of N. otitidiscaviarum but its fatty acid profile did not permit identification to the species level. The carbon utilization profile of strain TSH1 was different from N. otitidiscaviarum. The... 

Analysis of cancer mutational signatures have been instrumental in identification of responsible endogenous and exogenous molecular processes in cancer. The quantitative approach used to deconvolute mutational signatures is becoming an integral part of cancer research. Therefore, development of a stand-alone tool with a user-friendly interface for analysis of cancer mutational signatures is necessary. In this manuscript we introduce CANCERSIGN, which enables users to identify 3-mer and 5-mer mutational signatures within whole genome, whole exome or pooled samples. Additionally, this tool enables users to perform clustering on tumor samples based on the proportion of mutational signatures in... 

In this paper we consider the anharmonic corrections to the anisotropic elastic rod model for DNA. Our model accounts for the difference between the bending energies of positive and negative rolls, which comes from the asymmetric structure of the DNA molecule. We will show that the model can explain the high flexibility of DNA at small length scales, as well as kink formation at high deformation limit. © 2009 The American Physical Society