Selenoergothionein as a Potential Inhibitor against Amyloid β-Protein (Aβ): Docking and Molecular Dynamics Studies

Alzheimer‘s disease (AD) is a progressive neurodegenerative disorder, encircling the deterioration of cognitive functions and behavioral changes, characterized by the aggregation of amyloid β-protein (Aβ) into fibrillar amyloid plaques in elected areas of the brain with the lipid-carrier protein apolipoprotein E (apoE), the microtubule associated protein tau, and the presynaptic protein α-synuclein. High levels of fibrillary Aβ, the main constituent of senile plaques, are deposited in the AD brain that outcome in the thrashing of synapses, neurons and destruction of neuronal role.

Aβ is derived from the amyloid precursor protein through sequential protein cleavage by aspartyl protease, β-secretase and presenilin-dependent β-secretase triggering a spill of events such as oxidative damage, neurotoxicity, and inflammation that contributes to the progression of AD. Therefore the Aβ protein may be a target for anti-Alzheimer drugs. Aβ protein was retrieved from the Protein data bank and energy minimized and subjected to molecular dynamic simulations using NAMD 2.9 software with CHARMM27 force field in water.

Neuroprotective Effects of Pine Bark and Aloe vera on the Locomotor Activity in Focal Cerebral Ischemia: Possible Antioxidant Mechanisms

Stroke is one of the principal causes of death and disability worldwide. Cerebral ischemia is the result of insufficient cerebral blood flow for cerebral metabolic functions. Oxidative stress and inflammation have an important role in cerebral infarction which mediated by ischemia and reperfusion. Reperfusion injury stimulates many pathological mechanisms such as leukocyte infiltration, oxidative stress, inflammation, destruction of blood-brain barrier, platelet activation, nitric oxide release, and apoptosis. Consequently, potent anti-inflammatory and antioxidant mediators may be beneficial in the treatment of cerebral ischemia and reperfusion injury. The lack of effective and widely applicable pharmacological treatments for ischemic stroke patients may explain a growing interest in the traditional medicines.

Aloe Vera and Pine Bark as Alternative Traditional Medicine to Heal Ischemia

Ischemia is a condition that happens as a result of insufficient cerebral blood flow, necessary for the brain to conduct the cerebral metabolic functions. Ischemia and reperfusion also lead to Oxidative stress and the inflammation. Reperfusion injury ignites certain pathological mechanisms, including leukocyte infiltration, destruction of blood-brain barrier, platelet activation, nitric oxide release, and apoptosis. Absence of widely applicable treatment procedures compel people to adapt to traditional or alternative medicines. Pine bark extracts that is known for rich flavonoids can act as a natural antioxidant and free radical scavenger. Aloe Vera, known for its curative and therapeutic properties for centuries possess antibacterial, antifungal and antiviral qualities can be effectively used as cure for ischemia.  Topical and oral uses of Aloe vera gel are also effective in addressing this issue.

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A Review on New Horizons of Bioinformatics in Next Generation Sequencing, Viral and Cancer Genomics

Genomics and molecular biology has always been a constant source of inspiration and motivational research for worldwide researchers in field of biology and biotechnology. These two fields have always generated a huge amount of data and in order to compile and analyze those, bioinformatics came into action during last decade. Implementation of bioinformatics has a clear intention of doing all these analysis of data in efficient and fast manner in order to cut down the expensive laboratory equipment, chemicals and most precious time.

Mostly genomic data is composed of sequencing results at a higher scale and that is why manual curating and handling of these data is quite difficult. Supreme aim of this review is to make awareness about bioinformatics options in cancer genomics and viral genomics apart from next generation sequencing. Next generation sequencing or high throughput sequencing has helped a lot to replace old conventional method of sequencing and with the help of recent advances in technologies.

DNA/RNA Fragmentation and Cytolysis in Human Cancer Cells Treated with Diphthamide Nano Particles Derivatives

Molecular structure activity studies for some Diphthamide Nano particles derivatives indicate that the conformational characteristics along with the nature and position of the substituents on the Diphthamide Nano particles derivatives ring play an important role in their biological and biochemical activities. Therefore, we have calculated the optimized molecular geometries of some Diphthamide Nano particles derivatives.

Calculations are carried out on the structures of these medical, medicinal and pharmaceutical Nano drugs using Hartree–Fock calculations and also Density Functional Theory (DFT) by performing HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP levels of theory using the standard 31G, 6–31G*, 6–31+G*, 6–31G(3df, 3pd), 6–311G, 6–311G* and 6–311+G* basis sets of the Gaussian 09. The comparative heats of formation and Natural Bond Orbital (NBO) charges are calculated for these Diphthamide Nano particles derivatives. We have finally obtained some conformational rules in terms of the natures and positions of the substituents on the Diphthamide Nano particles derivatives ring.

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A Multiscale Hemorheological Computer-Based Model of Atherosclerosis: An In-Depth Investigation of Erythrocytes-Driven Flow Characteristics in Atheroma Development

The mortality caused by cardiovascular diseases is dramatically increasing. Atherosclerosis is among the main contributors to this extremely high cardiovascular disease mortality. Atherosclerosis is controlled by mechanical forces exerted by the flow of blood on the inner lining of arteries, the endothelium. In order to fight this lethal disease a realistic computational model is required that offers an accurate understanding of the effect of blood flow on the arterial wall.

In order to realistically describe complex blood flow patterns and their interaction with the arterial wall, we have developed an integrated computational technique that takes into account both the particulate cellular composition of the blood and the interactions between the particulate blood and the vessel wall, in macro-circulation. The cellular composition of the blood was modelled using a multiphase fluid dynamics method by computing both an Eulerian fluid domain for modelling blood plasma, and a Lagrangian solid domain that represented the blood cells.

Novel Drug Designing and Target Identification using Computational Bioinformatics

Both drug designing and molecular dynamic studies involve lengthy and extensive efforts that are interdisciplinary in nature. Of late, computational chemistry and molecular modeling are widely applied in the in-silico drug design. Computational in-silico drug design is widely applied in bioinformatics, computational biology and molecular biology. In-silico methods for drug designing has been proved cost effective and in the drug development. In-silico drug designing is helpful in developing active lead molecules from the preclinical discovery stage to late stage clinical development. Vast number of software is used in drug designing and in-silico methods are useful in target identification and the prediction of novel drugs.

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