An Overview on Low-Level Laser Therapy (LLLT) & Cooling Laser Therapy (C.L.T.) in Medical Engineering

Some essential methods for overcoming the skin problem during laser therapy are Low-Level Laser Therapy and Cooling Laser Therapy in cooling the most superficial layers of the skin. Although melanin absorption will result in heat production during laser exposure, cooling the epidermis can prevent its temperature elevation from exceeding the threshold for thermal injury. L.D.C. is a technique for laser cooling of small particles. Low-Level Laser Therapy (LLLT), consisting of Low-intensity radiation in specific wavelengths, has been discussed to trigger cellular proliferation and differentiation through molecular mechanic mechanisms. This work studied the propagation of the laser beam into biological tissue such as the brain and skin by the Monte Carlo method. What is generally accepted is that the energy density required is very small, and the transmit power is less than 0.6 Watts

SWCNTs Interaction with Dopamine and Serotonin Anticancer Through QM/MM Methods: A Drug Delivery Approaches

Objetive: Dopamine and Serotonin are the two important biological transmitters that have hormonal activities and responsible for happiness and felling well. The aim of this article was to study theoretically the structure features of Dopamine and Serotonin in the complex of single-walled carbon nanotube as a neurotransmitter. Material and Methods: The structure of Dopamine and Serotonin binding with SWCNT with four different diameters (7.0,7.5,7.7,10.0 nm) was studied by using molecular mechanic (MM) and quantum mechanic (QM). The remarkable energies including potential energy, total energy and kinetic energy in time of simulation 10 ns steps in two temperatures (298, 310 kelvin degree) were investigated by Monte Carlo method with opls force filed. NMR shielding tensor data by B3LYP level of theory with 6-31 G(d) as a basis set and semi empirical method have been also fulfilled. Results: Theoretical computations were performed to study NMR chemical shift data including magnetic shielding tensor (σ, ppm), shielding asymmetry (η), magnetic shielding anisotropy (σaniso), magnetic shielding isotropy (σiso) , skew of a tensor (Κ) and chemical shift anisotropy (Δσ) and span (Ω) at various rotation angles around a specific rotation, physical and chemical properties of atomic nuclei. Semi empirical calculations such as total energy, binding energy, isolated atomic energy, electronic energy, core–core interaction and heat of formation in AM1 were revealed. Conclusion: It is figured out in Monte Carlo method our two specific drug and its nanotube with small diameter are the most stable one than the others. The larger diameter leads the combination stability into lower value.

Molecular mechanics and dynamic simulations of well-known Kabuki syndrome-associated KDM6A variants reveal putative mechanisms of dysfunction

Background Kabuki syndrome is a genetic disorder that affects several body systems and presents with variations in symptoms and severity. The syndrome is named for a common phenotype of faces resembling stage makeup used in a Japanese traditional theatrical art named kabuki. The most frequent cause of this syndrome is mutations in the H3K4 family of histone methyltransferases while a smaller percentage results from genetic alterations affecting the histone demethylase, KDM6A. Because of the rare presentation of the latter form of the disease, little is known about how missense changes in the KDM6A protein sequence impact protein function. Results In this study, we use molecular mechanic and molecular dynamic simulations to enhance the annotation and mechanistic interpretation of the potential impact of eleven KDM6A missense variants found in Kabuki syndrome patients. These variants (N910S, D980V, S1025G, C1153R, C1153Y, P1195L, L1200F, Q1212R, Q1248R, R1255W, and R1351Q) are predicted to be pathogenic, likely pathogenic or of uncertain significance by sequence-based analysis. Here, we demonstrate, for the first time, that although Kabuki syndrome missense variants are found outside the functionally critical regions, they could affect overall function by significantly disrupting global and local conformation (C1153R, C1153Y, P1195L, L1200F, Q1212R, Q1248R, R1255W and R1351Q), chemical environment (C1153R, C1153Y, P1195L, L1200F, Q1212R, Q1248R, R1255W and R1351Q), and/or molecular dynamics of the catalytic domain (all variants). In addition, our approaches predict that many mutations, in particular C1153R, could allosterically disrupt the key enzymatic interactions of KDM6A. Conclusions Our study demonstrates that the KDM6A Kabuki syndrome variants may impair histone demethylase function through various mechanisms that include altered protein integrity, local environment, molecular interactions and protein dynamics. Molecular dynamics simulations of the wild type and the variants are critical to gain a better understanding of molecular dysfunction. This type of comprehensive structure- and MD-based analyses should help develop improved impact scoring systems to interpret the damaging effects of variants in this protein and other related proteins as well as provide detailed mechanistic insight that is not currently predictable from sequence alone.

Synthesis and Characterization of Mn doped ZnO Nanoparticles and Degradation of Pyridine in a Batch Reactor Using: Taguchi Experimental Designing & Molecular Mechanic Simulation

In this study, the review and synthesis of ZnO and Mn-doped ZnO are discussed. ZnO is a substance that, because of its high potential in various applications such as the manufacture of solar cells, gas sensors, chemical absorbents, optical and electrical instruments, etc., is taken into consideration. ZnO and various levels of manganese (Mn) - doped ZnO were synthesized by the Sol-gel method. Characterization was carried out by XRD and SEM. Using Taguchi experimental design by software Qualitek-4. Optimum is determined, and this case was investigated by varying the time parameter. Photodegradation of Pyridine under visible light in a batch reactor by un-doped and doped ZnO. The optimal concentration of 6% Mn and calcined at 350 ° C for 3 hr was introduced. The curve map of broadened partial DOS (PDOS) and overlap DOS (OPDOS) for 6% and 10% Mn-doped ZnO have also been plotted and comprised of experimental data.

Investigating the Impact of Different Acrylamide (Electrophilic Warhead) on Osimertinib’s Pharmacological Spectrum by Molecular Mechanic and Quantum Mechanic Approach

Background: Lung cancer has become the prominent cause of the cancer-related deaths globally. More than 80 % of all lung cancers have been diagnosed with Non- Small Cell Lung Cancer (NSCLC). The USFDA approved osimertinib to treat patients with metastatic T790M EGFR NSCLC on a regular basis in March 2017. Recently, C797S mutation to osimertinib has been reported, which indicates the need for structural modification to overcome the problem of mutation. Objective: In this bioinformatics study, we have evaluated the impact of various acrylamide as an electrophilic warhead on the activity and selectivity of osimertinib. Result: Osimertinib analouge 48, 50, 60, 61, 67, 75, 80, 86, 89, 92, 93, 116 and 124 were the most active and selective compounds against T790M EGFR mutants compared to Osimertinib. Conclusion: These compounds also showed less inclination towards WT-EGFR.

Synthesis, Characterization of a New Polyacrylic Acid Superabsorbent, Some Heavy Metal Ion Sorption, the Adsorption Isotherms, and Quantum Chemical Investigation

Poly(acrylic acid/Kryptofix 23-Dimethacrylate) superabsorbent polymer [P (AA/Kry23-DM) SAP] was synthesized by solution polymerization to remove Co, Ni, Cu, Cd, Mn, Zn, Pb, Cr, and Fe ions in water and improve the quality of the water. Kry23-DM cross-linker (1,4,7,13,16-Pentaoxa-10,19 diazo cyclohexene icosane di methacrylate) was synthesized using Kry23 and methacryloyl chloride. The characterization of the molecules was done by FTIR, TGA, DSC, and SEM techniques. The effects of parameters such as pH, concentration, and the metal ion interaction on the heavy metal ions uptaking of SAP was investigated. It was observed that P (AA/Kry23-DM) SAP has maximum water absorption, and the absorption increases with the pH increase. Adsorption rates and sorption capacity, desorption ratios, competitive sorption (qcs), and distribution coefficient (log D) of P(AA/Kry23-DM) SAP were studied as a function of time and pH with the heavy metal ion concentration. Langmuir and Freundlich isotherms of the P (AA/Kry23-DM) SAP were investigated to verify the metal uptake. Molecular mechanic (MM2), Assisted Model Building with Energy Refinement (AMBER), and optimized potentials for liquid simulations (OPLS) methods. were used in quantum chemical calculations for the conformational analysis of the cross-linker and the SAP. ΔH0f calculations of the cross-linker and the superabsorbent were made using Austin Model 1(AM1) method.

A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined the competitive pathways of β-hydrogen elimination to give the corresponding alkene byproduct. The DFT study on the reaction pathways explains the cross-coupling selectivity over the elimination in terms of FeI/FeII/FeIII mechanism which involves the generation of alkyl radical intermediates and their propagation in a chain reaction manner. The present study gives insight into the detailed molecular mechanic of the cross-coupling reaction and revises the FeII/FeII mechanisms previously proposed by us and others.

Drug delivery via super-paramagnetic (N2)n[SiO2(OH)2]8 Core-Shell catalyst

The MNPs @ [SiO2(OH)2]8 catalyzers were stablished via ab-initio and quantum mechanics & Molecular mechanic (QM/MM) simulation. The studies focus on how to improve the dispersion of composite particle for achieving high magnetic performances. The results revealed that the Fe3O4 @[SiO2 (OH)2]8(N2)8 as a cabalist exhibited better thermodynamic stability and dispersion than the magnetite nanoparticles. Furthermore, the particle size and magnetic properties of the [SiO2 (OH)2]8(N2)8 composite nanoparticles can be controlled by changing the functional groups. The electrical properties such as NMR Shielding, electron densities, energy densities, potential energy densities, ELF, LOL, of electron density, eta index, ECP, ESR and hyperfine interactions for Fe3O4@ [SiO2(OH)2]8(N2)8 have been calculated. As the catalyst could be easily recovered by magnetic separation and recycled for a few times without significant loss of its catalytic activity, we have calculated to obtain the stronger non bonded interaction in the Fe3O4@ [SiO2(OH)2]8(N2)8 system. This system can be used for antibiotics drug delivery instead of injection. The chemical shielding and several factors as the same electronegativity, magnetic anisotropy of π-systems will be changed due to the number of electrons The chemical shielding is a vector orientation function for all of the shielding parameters that can change in several places inside the shielding region.