Anomalous lithium adsorption propensity of monolayer carbonaceous materials: a density functional study

Interaction between lithium and carbonaceous materials has gained a lot of importance in lithium battery industry as an important source of energy and storage. The size, dimension, curvature and chirality of the carbonaceous materials are found to be very important factors in controlling the sequential binding of lithium. The propensity of lithium binding to the monolayer carbonaceous materials has been studied using Density functional theory (DFT). Structural and energetical parameters of the complexes have been analyzed through interaction energy, sequential energy, Mulliken population analysis and spin density distribution. Spindensity of odd Li doped systems reveals the preferences for addition of further lithium atoms on the surface. Upon analyzing the interaction energy in armchair carbon nanotubes (A-CNTs) and zigzag carbon nanotubes (Z-CNTs), it has been observed that external and internal surfaces of CNTs have contrasting binding preferences for sequential addition of Li atoms. Internal surface is found to be more feasible site for lithium adsorption than the external surface. This current study provides fundamental understanding of the mechanism of lithium adsorption in lithium battery

Unzipping and binding of small interfering RNA with single walled Carbon Nanotube: a platform for small interfering RNA delivery

In an effort to design efficient platform for siRNA delivery, we combine all atom classical and quantum simulations to study the binding of small interfering RNA (siRNA) by pristine single wall carbon nanotube (SWCNT). Our results show that siRNA strongly binds to SWCNT surface via unzipping its base-pairs and the propensity of unzipping increases with the increase in the diameter of the SWCNTs. The unzipping and subsequent wrapping events are initiated and driven by van der Waals interactions between the aromatic rings of siRNA nucleobases and the SWCNT surface. However, MD simulations of double strand DNA (dsDNA) of the same sequence show that the dsDNA undergoes much less unzipping and wrapping on the SWCNT in the simulation time scale of 70 ns. This interesting difference is due to smaller interaction energy of thymidine of dsDNA with the SWCNT compared to that of uridine of siRNA, as calculated by dispersion corrected density functional theory (DFT) methods. After the optimal binding of siRNA to SWCNT, the complex is very stable which serves as one of the major mechanisms of siRNA delivery for biomedical applications. Since siRNA has to undergo unwinding process with the effect of RNA- induced silencing complex, our proposed delivery mechanism by SWCNT possesses potential advantages in achieving RNA interference (RNAi).Comment: 28 pages, 7 figures, 4 table

SICKLE CELL ANEMIA DISEASE TREATMENT ONGENETICS MOLECULAR LEVEL IN BASTER, CHHATTISGARH, A REVIEW

Abstract SCA is a hereditary blood disorder considered by irregular haemoglobin causing in the production of sickle shaped red blood cell. Baster in Chhattisgarh a state in central Indian faces a significant problems of sickle cell anemia with a high prevalence among tribal population. This abstract highlight the genetic molecular level treatment methods in baster, Chhattisgarh to take SCA. The advent of molecular biology and genetic research has covered the way for innovatives therapeutics strategies for SCA. Which involve nucleotide substitution in beta globin gene. The genetics molecular level treatment is hematotropoietics stem cell transplantation also known as bone marrow transplantation in baster, Chhattisgarh. Effort are proceeding to expand the availability and accessibiIity of (HSCT) for a sickle cell anemia patients with an emphasis on increasing the number of suitable donor through awareness campaign. Conclusion genetics molecular level treatment approaches for a SCA in baster, Chhattisgarh are gaining momentum and hold great promises foe the management and potentials cure of this unbearable disease the addition of hematopoietics, stem cell transplantation gene therapy, along with continual research effort. Contributed for individual with SCA in baster, chhattisgarh and beyond

INVESTIGATION, THERAPY AND USE OF MOLECULAR BIOMARKER IN CHRONIC KIDNEY DISEASE

Abstract In this article we will discuss anatomy and physiology of kidney in the body. We will define causes, symptoms, stage, complications of chronic kidney disease and use of new technologies of biomarker. When the kidneys are not working properly creatinine levels increased in body, which cause the symptoms of renal failure. Hypertension, tiredness, headache, swelling face and ankles are the symptoms of kidney disease. The Biomarkers use is important for the chronic kidney disease. It is used to confirm the presence of disease. The molecular biomarker in GFR Test is the most important role in chronic renal disease. This study came across the biomarkers of identification of CKD. Disease-specific markers may supplement more general biomarkers. Biomarkers can range from simple physiologic measurements of pulse and blood pressure. Blood samples are test by the help of GFR Test. The GFR is estimated using serum creatinine, a readily available and inexpensive marker. However, serum creatinine varies with age, sex, muscle mass, dietary habits, and medications. Similarly, urine albumin reflects glomerular injury, glomerular permeability, or tubular injury, inflammation, fibrosis, and glomerular hyper filtration .Finally these biomarkers have confirmed the capability to identify early damage, localize injury. Whether the newly identified or kidney biomarkers of underlying pathophysiological processes are purely associations are need to be determine. An approach to bio-marker advance that incorporate mutual with regulatory science involving discipline that is required to make sure that balanced, proof based biomarker development keeps speed with technical and medical need

Reducing polyaromatic hydrocarbons: the capability and capacity of lithium

Materials which are extensively and effectively reduced by lithium atoms are of outstanding importance in the lithium battery industry and carbonaceous materials show great promise in this area. Benzene (B), naphthalene (N), anthracene (A) and tetracene (T) are considered as prototypical carbonaceous materials, which mimic sp2 allotropical forms of carbon such as graphene, graphite, carbon nanotubes (CNT) and fullerenes. We have studied lithium adsorption in these carbonaceous materials and analyzed the reduction capability of lithium by different approaches. We observed that the binding energy of these polycyclic aromatic hydrocarbon (PAH)–lithium complexes highly depends on the positioning of the lithium atoms and the size of the PAH. The sequential binding energy data show that the adsorption of the second Li atom is more facile in nature as indicated by its higher binding strengths. The NBO charge analysis also reflects that neutral lithium acquires fractional positive charges which vary from 0.4 a.u. to 2.81 a.u upon interaction with the PAH, which is a clear indication of the ability of the lithium atoms to reduce the PAH molecules. A good correlation has been obtained between the extent of charge transfer, binding and deformation energies. The current study provides the first systematic and exhaustive analysis of the sequential addition of Li atoms to carbonaceous materials and computationally estimates the reduction abilities of this class of materials

Noncovalent interaction of carbon nanostructures

The potential application of carbon nanomaterials in biology and medicine increases the necessity to understand the nature of their interactions with living organisms and the environment. The primary forces of interaction at the nano-bio interface are mostly noncovalent in nature. Quantifying such interactions and identifying various factors that influence such interactions is a question of outstanding fundamental interest in academia and industry. In this Account, we have summarized our recent studies in understanding the noncovalent interactions of carbon nanostructures (CNSs), which were obtained by employing first-principles calculations on various model systems representing carbon nanotubes (CNTs) and graphene. Bestowed with an extended sp(2) carbon network, which is a common feature in all of these nanostructures, they exhibit π-π interactions with aromatic molecules (benzene, naphthalene, nucleobases, amino acids), cation-π type of interactions with metal ions, anion-π interactions with anions, and other XH···π type of interactions with various small molecules (H2O, NH3, CH4, H2, etc.). CNTs are wrapped-up forms of two-dimensional graphene, and hence, it is interesting to compare the binding abilities of these two allotropes that differ in their curvature. The chirality and curvature of CNSs appear to play a major role in determining the structural, energetic, and functional properties. Flat graphene shows stronger noncovalent interactions than the curved nanotubes toward various substrates. Understanding the interactions of CNSs with organic molecules and biomolecules has gained a great deal of research interest because of their potential applications in various fields. Aromatic hydrocarbons show a strong propensity to interact with CNSs via the π-π mode of interaction rather than CH···π interaction. As DNA sequencing appears to be one of the most important potential applications of carbon nanomaterials, the study of CNS-nucleobase interactions has become quite important. The nucleobases are physisorbed on the surface of CNSs in the order G > T ≈ A > C > U, exhibiting π-π-stacking type of interaction. These interactions become stronger as the curvature of the CNSs decreases. It is also indispensable to study the interaction of nanomaterials with proteins and especially with amino acids at a molecular level to understand the drug delivery mechanism of CNSs. We have shown that the CNSs interact with small molecules by means of physisorption and thus show potential for sensor applications. The prime requisite for the exploitation of these CNSs in nanoelectronics is the tunable energy gap. We have revealed that metal ion doping modulates the HOMO-LUMO energy gap of the nanotubes significantly and thus provides a handle to tune the electronic and conductivity properties of CNTs. Moreover, metal ions tend to selectively bind with nanotubes of different chirality such as armchair and zigzag nanotubes. The reduction of planar hydrocarbon materials by lithium atoms has also been studied very systematically. We also illustrate the way in which noncovalent interactions can be used to optimize and fine-tune the properties of CNSs

Unraveling siRNA unzipping kinetics with graphene

Using all atom molecular dynamics simulations, we report spontaneous unzipping and strong binding of small interfering RNA (siRNA) on graphene. Our dispersion corrected density functional theory based calculations suggest that nucleosides of RNA have stronger attractive interactions with graphene as compared to DNA residues. These stronger interactions force the double stranded siRNA to spontaneously unzip and bind to the graphene surface. Unzipping always nucleates at one end of the siRNA and propagates to the other end after few base-pairs get unzipped. While both the ends get unzipped, the middle part remains in double stranded form because of torsional constraint. Unzipping probability distributions fitted to single exponential function give unzipping time (tau) of the order of few nanoseconds which decrease exponentially with temperature. From the temperature variation of unzipping time we estimate the energy barrier to unzipping. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4742189

Psychiatric morbidity in oral lichen planus: A preliminary study

Objective: To study the clinical types and association of psychological factors in patients with Oral Lichen Planus (OLP). Materials and Methods: An analytical age- and sex-matched study involved 30 patients with oral lichen planus (group 1) and 30 control subjects (group 2). We applied the following psychometric tests to both groups: General Health Questionnaire (GHQ) and Hospital Anxiety and Depression Scale (HADS). Results: The patients with OLP were found to exhibit statistically significant higher anxiety, insomnia, and social dysfunction with the tests that were used (GHQ 24 and HADS) than the control group (P > 0.05). The study group likewise exhibited greater depression and somatic symptoms. The mean total of the GHQ and HAD scores were found to be higher in the study group than in the controls (P > 0.05). Among the various types of OLP, patients with the erosive type had higher mean scores for anxiety and insomnia, social dysfunction and depression. Conclusion: In most patients psychiatric morbidity was strongly associated with OLP, which could support its role in the etiopathogenesis of the disease. The higher scores of the General Health Questionnaire and Hospital Anxiety and Depression Scale gave an insight into the hypothesis that psychological factors are associated with the causation of OLP