International Journal Of Bio-Inorganic Hybrid Nanomaterials
Volume:8 Issue: 2, Summer 2019

The high level of conservation in ATP-binding sites of protein kinases increasingly demandsthe quest to find selective inhibitors with little cross reactivity. Kinase kinases are a recently discovered group of Kinases found to be involved in several mitotic events. These proteins represent attractive targets for cancer therapy with several small molecule inhibitors undergoing different phase of clinical trials. Alisertib, a synthetic inhibitor of Kinase kinases, acts as an ATP-competitive compound which has been proved to be selective for Kinase A and is currently being evaluated in the phase I trial for patients with advanced solid tumors. However, the structural details on the selectivity of Alisertib towards Kinase-A over Kinase B are still not resolved. To investigate the structural details of this selectivity, the complexes of Kinase A and B with Alisertib were modeled and evaluated using molecular dynamics simulation and docking techniques. The predicted free energy for the binding of Alisertib to Kinase A and B suggests stronger interactions between Alisertib and Kinase A. Results also indicate that there are a strong attraction and anion- pi stacking interaction between the Phe144 in Kinase A and CLBB atom and benzazepine scaffold of Alisertib. As well as it seems a desired anion-pi stacking interaction was created between the carboxyl group of the side chain of Asp274 and fluoro methoxyphenyl ring of Alisertib. Furthermore, Kinase kinases contain a conserved hydrophobic ligand-binding pocket that is highly involved in ligand binding specificity. Taken together it seems that the mentioned difference in the binding pockets of Kinase A and B are the key factors responsible for selectivity.

A sol-gel technique under ultrasonic irradiation was applied to synthesize ZrO2/TiO2/ZnOnanocomposites. X-ray diffraction analysis confirmed the successful synthesis of nanocomposites. The strain and crystalline size values of ZrO2/TiO2/ZnO nanocomposites are estimated to be 9.98×10-4 and 17.66 nm, respectively. The linear absorption coefficient of ZrO2/TiO2/ZnO nanocomposites was measured 2.48 cm-1 by placing the sample at the focal point of the laser beam, varying the incident power, and recording the output power. The measurements of nonlinear optical absorption of ZrO2/ TiO2/ZnO nanocomposites have been performed using a continuous-wave Nd: YAG laser operating at 532 nm by the open aperture Z-scan technique. The nonlinear absorption coefficient, β of ZrO2/TiO2/ZnO nanocomposites was obtained of the order of 10-5 cm∕W. The results suggest that ZrO2/TiO2/ZnO nanocomposites with a strong nonlinear optical absorption response can be a very promising nonlinear medium that can open a new avenue to the semiconductor-based nonlinear optics.

Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemiaand in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, thermochemical properties of the dasatinib structure and the attached form of this molecule have been explored and analyzed. In this paper, we will examine some computational studies on this subject using semi-empirical and Monte Carlo methods. The Hyperchem 8.0 and Gaussian 09 and Gauss View 05 were used to do these methods for simulating molecular mechanics (MM+) and semi empirical. Quantum mechanics was calculated using B3LYP methods and the theoretical method of 6-31G. As a result, our findings indicate that the presence of Dasatinib can express the results of this molecule as anticancer agents.

The longitudinal optical conductivity is the most important property for graphene-baseddevices. So investigating this property for spatially separated few-layer graphene systems analytically and numerically is the main purpose of our study. Each layer can be mono- or bi-layer graphene. The density-density correlation function has been screened by the dielectric function using the random phase approximation, which includes the inter-layer Coulomb coupling. By using Kronecker delta and dielectric tensors, the optical conductivity, is calculated, and plotted as a function of photon energy for three-layer graphene systems with composes mono-bi-bi, bi-mono-bi, and bi-bi-mono in different broadening widths. In the presence of the potential function between the layers, the carrier densities in each layer can be tuned respectively. In these two dimensional layered structures; the main contributions to the optical conductivity are from the intra- and inter-band transition channels in a same layer.

In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange energy with the number of primitives. The Natural Bonding Orbital (NBO) analyses were performed on the B12N12 at the B3LYP/ 6-31G level of theory.

In this work, organomodified nanoclay has been used as the adsorbent for the removal ofbasic blue 41, cationic dye from an aqueous solution. The performance of the organomodified nanoclay was tested in a batch system under varying pH (2–12), adsorbent dosage (0.1–2 g L-1), initial dye concentration (10–60 mgL-1), and contact time (5- 100 min). The best conditions were achieved at pH of 7, 1 gL-1 of adsorbent at contact time of 60 min. The results indicate that nanoclay adsorbs the cationic dye efficiently and could be employed in wastewater treatment for the removal of dyes that may be harmful to human health.