Monthly Archives: October 2017

Quantum Mechanics and the Philosophy of drug discovery Language: Reconsideration of Traditional Aggregation simulated studies on Amyloid β-sheet helix-rich Val-Gly-Gly-Ala-Thr-Thr-Thr-Gly-Val-Thr peptide mimic modulators of α-Synuclein aggregation as a emerging template for drug discovery in α-synucleinopathy interfering amyloidogenesis pathways

Abstract

Recently we proposed “a new interpretation of quantum mechanics (called quantum and classical measurement theory)” in this journal (JQIS: Vol. 1, No. 2), which was characterized as the metaphysical and linguistic turn of quantum mechanics. This turn from physics to language does not only realize the remarkable extension of quantum mechanics but also yield the quantum mechanical world view (i.e., the philosophy of quantum mechanics). And thus, the turn urges us to dream that traditional philosophies (i.e., Parmenides, Plato, Aristotle, Descartes, John Locke, Berkeley, Hume, Kant, Saussure, Wittgenstein, etc.) can be understood in the quantum mechanical world view. This dream will be challenged in this paper. We, of course, know that most scientists are skeptical to philosophy. Still, we can expect that readers find a good linguistic philosophy (i.e. philosophy of language) in quantum mechanics. Quantum Mechanics and the Philosophy of Language: Reconsideration of Traditional Philosophies Aggregation simulated studies on Amyloid β-sheet helix-rich Val-Gly-Gly-Ala-Thr-Thr-Thr-Gly-Val-Thr peptide mimic modulators of α-Synuclein aggregation as a emerging template for drug discovery in α-synucleinopathy interfering amyloidogenesis pathways. There is evidence that the α-synucleinopathies Parkinson’s disease (PD) and the Parkinson variant of multiple system atrophy (MSA-P) overlap at multiple levels. Both disorders are characterized by deposition of abnormally phosphorylated fibrillar α-synuclein within the central nervous system suggesting shared pathophysiological mechanisms. Currently, there is no disease-modifying treatment for MSA. In other senses, it has been previously shown that next-generation active vaccination technology with short peptides, AFFITOPEs®, was effective in two transgenic models of synucleinopathies at reducing behavioral deficits, α-syn accumulation and inflammation. We demonstrate here for the first time a drug discovery platform for the Quantum Mechanics and the Philosophy of drug discovery Language: Reconsideration of Traditional Aggregation simulated studies on Amyloid β-sheet helix-rich Val-Gly-Gly-Ala-Thr-Thr-Thr-Gly-Val-Thr peptide mimic modulators of α-Synuclein aggregation as a emerging template for drug discovery in α-synucleinopathy interfering amyloidogenesis pathways.

Keywords

Aggregation; simulated studies;Amyloid β-sheet; helix-rich;peptide mimic; modulators;
α-Synuclein; aggregation;emerging; template;drug discovery;α-synucleinopathies;interferin;gamyloidogenesis pathways; Quantum Mechanics; Philosophy of Language;

Challenging the importance of Oscillation and Asymptotic Behaviour of aromatic Solutions of Nonlinear Two-Dimensional Neutral Delay Difference Systems in amyloidosis aromatic interactions via aliphatic LD6(LAGD), ID3(IVD) and KE7(KLVFFAE) peptides, as a novel GA-biophoric scaffold for the generation of similar self-assembly chemico-lead molecules to amyloid core sequences

Abstract

An increased occurrence of aromatic residues in natural core sequences has led to widespread conclusions about the crucial role played by these residues in molecular recognition and self-assembly. Comparing the self-assembly of our fully aliphatic designed peptides with natural core sequences would also help to determine the significance and effect of π–π interactions on amyloid formation. The major hallmark of Parkinson’s disease (PD) is the progressive loss of dopaminergic neurons in the substantia nigra pars compacta, leading to the characteristic motor symptoms of resting tremors, bradykinesia and rigidity. The aim of the present study is to give a scaffolding hope recoring chemogenomic machine learning platform of the generation of innovative neuroprotective agents and improve their targetability to conserved binding short linear motif domains that are currently investigated for the treatment of PD in phase I-III clinical trials. The aim of the present study is aldo to in silico discover a gallic acid (GA) (3,4,5-trihydroxybenzoic acid), a benzoic acid derivative that belongs to a group of phenolic compounds known as phenolic acids by employing an array of biophysical. bioinformatic, chemicalinformatic and quantum molecular mechanics techniques to generate an α-syn fibrillation inhibitor to in silico disaggregate preformed α-syn amyloid fibrils. Additionally, by using structure activity relationship data obtained from fourteen structurally similar benzoic acid derivatives, it was determined that the inhibition of α-syn fibrillation by GA is related to the number of hydroxyl moieties and their position on the phenyl ring. GA may represent the starting point for designing new molecules that could be used for the treatment of PD and related disorders by challenging the importance of Oscillation and Asymptotic Behaviour of aromatic Solutions of Nonlinear Two-Dimensional Neutral Delay Difference Systems in amyloidosis aromatic interactions via aliphatic LD6(LAGD), ID3(IVD) and KE7(KLVFFAE) peptides, as a novel GA-biophoric scaffold for the generation of similar self-assembly chemico-lead molecules to amyloid core sequences.

Keywords

Challenging importance; aromatic interactions; amyloidosis;aliphatic;extensively; ultrasmall; peptides;novel biophoric scaffold;computer-aided; generation;similar self-assembly;chemico-lead; molecules; amyloid; core sequences; Oscillation;Asymptotic Behaviour; Solutions; Nonlinear; Two-Dimensional; Neutral Delay; Difference Systems; aliphatic; LD6(LAGD), ID3(IVD);KE7(KLVFFAE); peptides, novel; GA-biophoric scaffold; generation of similar; self-assembly; chemico-lead; molecules; amyloid; core sequences;

In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data

Abstract

Topological quantum computation is a promising technique to achieve large-scale, error-corrected computation. Quantum hardware is used to create a large, 3-dimensional lattice of entangled qubits while performing computation requires strategic measurement in accordance with a topological circuit specification. The specification is a geometric structure that defines encoded information and fault-tolerant operations. The compilation of a topological circuit is one important aspect of programming a quantum computer, another is the mapping of the topological circuit into the operations performed by the hardware. Each qubit has to be controlled, and measurement results are needed to propagate encoded quantum information from input to output. Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data.

Keywords

Mapping; Topological; Quantum Circuits; Physical Hardware; In silico; Anticancer Peptide; SVS-1 multipharmacophore; drug-like; efficator; Preceding Membrane; Neutralization; algorithmic approach; biclustering analysis; expression data;

In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data

Abstract

Topological quantum computation is a promising technique to achieve large-scale, error-corrected computation. Quantum hardware is used to create a large, 3-dimensional lattice of entangled qubits while performing computation requires strategic measurement in accordance with a topological circuit specification. The specification is a geometric structure that defines encoded information and fault-tolerant operations. The compilation of a topological circuit is one important aspect of programming a quantum computer, another is the mapping of the topological circuit into the operations performed by the hardware. Each qubit has to be controlled, and measurement results are needed to propagate encoded quantum information from input to output. Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data.

Keywords

Mapping; Topological; Quantum Circuits; Physical Hardware; In silico; Anticancer Peptide; SVS-1 multipharmacophore; drug-like; efficator; Preceding Membrane; Neutralization; algorithmic approach; biclustering analysis; expression data;

In silico designed multi-mimotopic algorithmic approach for biclustering analysis of an Anticancer Peptide SVS-1 multipharmacophore expression data as a potential drug-like efficator in Preceding Membrane Neutralization

Abstract

Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed multi-mimotopic algorithmic approach for biclustering analysis of an Anticancer Peptide SVS-1 multipharmacophore expression data as a potential drug-like efficator in Preceding Membrane Neutralization.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design rational approach for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases

Abstract

Background

Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance.Abstract: Inflammatory Th1 cells reacting to tissue/myelin derived antigens likely contribute to the pathogenesis of diseases such as multiple sclerosis (MS), rheumatoid arthritis (RA), and psoriasis. One regulatory mechanism that may be useful for treating autoimmune diseases involves an innate second set of Th2 cells specific for portions of the T cell receptor of clonally expanded pathogenic Th1 cells. These Th2 cells are programmed to respond to internally modified V region peptides from the T cell receptor (TCR) that are expressed on the Th1 cell surface in association with major histocompatibility molecules. TB Mobile can now manage a small collection of compounds that can be imported from external sources, or exported by various means such as email or app-to-app inter-process communication. This means that TB Mobile can be used as a node within a growing ecosystem of mobile apps for cheminformatics. It can also cluster compounds and use internal algorithms to help identify potential targets based on. Here, in Biogenea we have for the first time discovered CHARMM additive and polarizable force fields for biophysics and computer-aided drug design rational approach for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

CHARMM additive; polarizable force fields; biophysics; computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide; Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;.molecular dynamics; empirical force field; potential energy function; molecular mechanics;

Quantum Walk of Two Quantum Particles on One computer-aided drug design rational Dimensional System for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases

Abstract

We study two particle quantum walks on one dimensional chain. Probability distribution of two particle quantum walks is dependent on the initial state, and symmetric quantum walk or asymmetric quantum walk is analogous to that of one particle quantum walk. The quantum correlation probability is much different from classical coincidence probability. In this paper the difference reflects quantum interference between two particles as a Quantum Walk of Two Quantum Particles on One computer-aided drug design rational Dimensional System for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

Quantum Walk; Two Quantum Particles; Dimensional System; computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;

Computer rational Statistical Mechanics for Weak Measurements and Quantum computer-aided drug design Inseparabilities for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases

Abstract

In weak measurement thought experiment, an ensemble consists of M quantum particles and N states. We observe that separability of the particles is lost, and hence we have fuzzy occupation numbers for the particles in the ensemble. Without sharply measuring each particle state, quantum interferences add extra possible configurations of the ensemble, this explains the Quantum Pigeonhole Principle. This principle adds more entropy to the system; hence the particles seem to have a new kind of correlations emergent from particles not having a single, well-defined state. We formulated the Quantum Pigeonhole Principle in the language of abstract Hilbert spaces, then generalized it to systems consisting of mixed states. This insight into the fundamentals of quantum statistical mechanics could help us understand the interpretation of quantum mechanics more deeply, and possibly have implication on quantum computing and information theory as Computer rational Statistical Mechanics for Weak Measurements and Quantum computer-aided drug design Inseparabilities for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

Statistical Mechanics; Weak Measurements; Quantum Inseparability;computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;Quantum Computing, Copenhagen Interpretation, Quantum Pigeonhole Principle, Quantum Correlation, Information Theory, Quantum Statistical Mechanics, Weak Measurement, Quantum Measurement, Post Selection1.

Approximate Quantum State Sharings via Pair of Private Quantum In silico designed Channels of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization

Abstract

We investigate a quantum communication protocol, of so-called approximate quantum state sharing (AQSS), that protocol is basically based on pair of private quantum channels. In this paper, we prove that the scheme is secure against any external and internal attacks of wiretapping in principle. Although the protocol leaks small amount of information corresponding to a security parameter, of the scheme of the Quantum State Sharings approximations via Pair of Private Quantum In silico designed Channels of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization. still preserves its information-theoretic security.

Keywords

Quantum State Sharings; Pair of Private; Quantum Channels; In silico designed; Anticancer Peptide; SVS-1; multipharmacophore; drug-like; efficator; Preceding Membrane Neutralization;

In silico designed of an biclustering analysis of expression data Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations by a multi-mimotopic algorithmic approach for Anticancer Peptide SVS-1 multipharmacophore predictions as a potential drug-like efficator in Preceding Membrane Neutralization

Abstract

It is of great interest in modern drug design to accurately calculate the free energies of protein-ligand or nucleic acid-ligand binding. MM-PBSA (Molecular Mechanics-Poisson Boltzmann Surface Area) and MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) have gained popularity in this field. For both methods, the conformational entropy, which is usually calculated through normal mode analysis (NMA), is needed to calculate the absolute binding free energies. Unfortunately, NMA is computationally demanding and becomes a bottleneck of the MM-PB/GBSA-NMA methods. In this work, we have developed a fast approach to estimate the conformational entropy based upon solvent accessible surface area calculations. In our approach, the conformational entropy of a molecule, S, can be obtained by summing up the contributions of all atoms, no matter they are buried or exposed. Each atom has two types of surface areas, solvent accessible surface area (SAS) and buried SAS (BSAS). The two types of surface areas are weighted to estimate the contribution of an atom to S. Atoms having the same atom type share the same weight and a general parameter k is applied to balance the contributions of the two types of surface areas.

Keywords

In silico; Anticancer Peptide; SVS-1; multipharmacophore; drug-like; efficator; Preceding; Membrane Neutralization; multi-mimotopic; algorithmic approach; biclustering analysis; expression data; Develop and Test; Solvent Accessible; Surface Area-Based Model; Conformational Entropy; Calculations; Conformational Entropy, Configurational Entropy, WSAS, Solvent Accessible Surface Area, MM-PBSA, MM-GBSA, Binding Free Energy Calculations, Protein Design, Drug Design.