# Network Modeling Analysis in Health Informatics and Bioinformatics This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

Using Twitter to raise the profile of childhood cancer awareness month
This study uses cross-sectional, descriptive-analytical methodology to explore how Twitter was employed during CCAM. We collected childhood cancer-related tweets from August 30 to October 2, 2015, which coincided with CCAM and several days before and after the awareness month. Using MALLET, we applied Latent Dirichlet allocation statistical modeling to extract the main topics of the collected tweets. We then explored how four different types of accounts —organizations, news agencies, celebrities, and individuals—used social media to talk about childhood cancer during CCAM using qualitative content analysis. Our...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - December 6, 2019 Category: Bioinformatics Source Type: research

Deciphering the function of unknown Leishmania donovani cytosolic proteins using hyperparameter-tuned random forest
This study reported the function of the unknown proteins ofL. donovani which is imperative information for this parasite. They could be an important and promising target for new drug discovery vaccine candidate development. Further characterization and in-depth study of these unknown proteins may open a gate for successful therapy of fatal VL. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics)
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - December 2, 2019 Category: Bioinformatics Source Type: research

3D mathematical modeling of calcium signaling in Alzheimer ’s disease
AbstractThe present paper focuses on the solution of the three-dimensional calcium advection –diffusion equation in the presence of calcium-binding buffers. As buffers play an important role in maintaining cytosolic calcium concentration level, decrease in buffers leads to increase in cytoplasmic calcium which may further lead to toxicity of Alzheimer’s disease. The governing three-dime nsional differential equation has been further converted into one-dimensional equation using similarity transforms. The solution is obtained analytically using Laplace transforms and suitable boundary conditions. The obtained so...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - November 18, 2019 Category: Bioinformatics Source Type: research

Numerical study of one-dimensional buffered advection –diffusion of calcium and $${\text {IP}}_{3}$$ IP 3 in a hepatocyte cell
AbstractThe intracellular calcium signaling plays a crucial role in maintaining chemical homeostatic in all human organelles. In the hepatocyte cell, interdependent calcium and$${\text {IP}}_{3}$$ dynamics are affected by numerous physiological processes such as advection, diffusion, and buffering. The higher amount of calcium is hazardous to cell; therefore, various factors like influxes, effluxes of calcium from internal storage compartments play vital role for supplying or pumping calcium back into the compartment.$${\text {IP}}_{3}$$ is needed for calcium release, while the increase in calcium decreases the{\text {IP... Source: Network Modeling Analysis in Health Informatics and Bioinformatics - November 2, 2019 Category: Bioinformatics Source Type: research Automated grading of non-small cell lung cancer by fuzzy rough nearest neighbour method AbstractLung cancer is one of the most lethal diseases across the world. Most lung cancers belong to the category of non-small cell lung cancer (NSCLC). Many studies have so far been carried out to avoid the hazards and bias of manual classification of NSCLC tumors. A few of such studies were intended towards automated nodal staging using the standard machine learning algorithms. Many others tried to classify tumors as either benign or malignant. None of these studies considered the pathological grading of NSCLC. Automated grading may perfectly depict the dissimilarity between normal tissue and cancer affected tissue. Such... Source: Network Modeling Analysis in Health Informatics and Bioinformatics - September 25, 2019 Category: Bioinformatics Source Type: research Chronic fatigue syndrome: identification of transcription factor (TFs) associated with gene expression for drug signature prediction This study also found that small-molecules BRD-A94756469, S1205, Sotalol hydrochloride, methylandrostenediol and BRD-A94756469 can potentiall y reverse gene expression in CFS disease. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics) Source: Network Modeling Analysis in Health Informatics and Bioinformatics - September 17, 2019 Category: Bioinformatics Source Type: research QSAR modeling for the prediction of pGI 50 activity of compounds on LOX IMVI cell line and ligand-based design of potent compounds using in silico virtual screening AbstractThe anti-melanoma activity (pGI50) values of 71 compounds from the National Cancer Institute (NCI) data bank on LOX IMVI cell line were modeled to illustrate the Quantitative structure –activity relationship (QSAR) of the compounds. The genetic function algorithm (GFA) has been used to select the most relevant descriptors so as to improve the performance of the QSAR model. The statistical significance of the model was verified based on the values of validation parameters such as\( R_{{{\text{train}} }}^{2} (0.867),$$R_{{{\text{adj}} }}^{2}$$ (0.848),$$Q_{{{\text{cv}} }}^{2}$$ (0.809) and$$R_{{{\text{t... Source: Network Modeling Analysis in Health Informatics and Bioinformatics - September 12, 2019 Category: Bioinformatics Source Type: research An energy-efficient multi-hop routing protocol for health monitoring in wireless body area networks AbstractWireless Body Area Network (WBAN) is an emerging field in computer technology, that plays vital role in society, which facilitates the medical practitioners to remotely monitor and allows them to provide accurate treatment to patients. In WBAN, routing plays an important role to prolong the life time of WBAN. Routing establishes the path between wireless sensor nodes and sink node. In this paper, we propose a protocol in WBAN which transfers body sensing data from various sensors, deployed on human body, to sink node using multi-hop routing technique. The main objective of our approach is to prolong the average net... Source: Network Modeling Analysis in Health Informatics and Bioinformatics - September 5, 2019 Category: Bioinformatics Source Type: research A new approach (EDIZ) for big data variant prioritization In this study, we aimed to upgrade our previous in-house variant prioritization method to analyse WES data without using in silico methods. By this method, the annotated da ta have been decreased by means of 52.3 times. Therefore, we both established a successful WES workflow for increasing the diagnostic rate of patients with reducing the raw data. Recently, we are also building a web-based workflow to help the users from all over the world. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics) Source: Network Modeling Analysis in Health Informatics and Bioinformatics - August 10, 2019 Category: Bioinformatics Source Type: research BicBioEC: biclustering in biomarker identification for ESCC AbstractAnalysis of gene expression patterns enables identification of significant genes related to a specific disease. We analyze gene expression data for esophageal squamous cell carcinoma (ESCC) using biclustering, gene –gene network topology and pathways to identify significant biomarkers. Biclustering is a clustering technique by which we can extract coexpressed genes over a subset of samples. We introduce a parallel and robust biclustering algorithm to identify shifted, scaled and shifted-and-scaled biclusters of high biological relevance. Additionally, we introduce a mapping algorithm to establish the module&n... Source: Network Modeling Analysis in Health Informatics and Bioinformatics - August 2, 2019 Category: Bioinformatics Source Type: research A mathematical model for interdependent calcium and inositol 1,4,5-trisphosphate in cardiac myocyte AbstractCalcium (\({\text {Ca}}^{2+}$$) signaling is the secondary signaling processes which have been one of the most vital intracellular signaling mechanisms. Over recent decades, this signaling process has been studied a lot in various cells to understand its mechanisms and also cure of various health hazards. In this paper, an attempt has been made to propose a model for coupled dynamics of$${\text {Ca}}^{2+}$$ and inositol 1,4,5-trisphosphate ($${\text {IP}}_3$$) in cardiac myocyte for a better understanding of the dependence of$${\text {Ca}}^{2+}$$ signaling on other chemical ions such as$${\text {IP}}_3$$ ions. The ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - July 23, 2019 Category: Bioinformatics Source Type: research

Protein crystallization screening using enhanced associative experimental design
AbstractProtein crystallization screening helps determine factors (e.g., salts, pH of buffers, ionic strengths, temperature, and type of precipitants) that are favorable for the formation of a large protein crystal suitable for X-ray crystallography. While existing commercial screens may not generate crystalline outcomes for difficult proteins, their outcomes could be used for recommending novel screens. Current methods for protein crystallization screening such as associative experimental design (AED) process only cocktails having one chemical per reagent while ignoring cocktails with multiple chemicals per reagent. To an...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - July 22, 2019 Category: Bioinformatics Source Type: research

Homology modeling and in silico toxicity assessment of potential inhibitors of cytidylate kinase from Mycobacterium tuberculosis
In this study, the novel inhibitors of CMK were identified using in silico approach. Homology modeling was used to build the three-dimensional (3D) structure of CMK using program implemented in Modeller 9.16 and based on the template (3R20) obtained fromMycobacterium smegmatis. Structural analysis of CMK showed that it has P-loop or core in the ATP binding domain, nucleoside monophosphate binding (NMP) site, and a LID domain. Inhibition of any of the residues that formed the nucleoside binding site or ATP binding site blocks the catalytic activity of the CMK. Eleven thousand four hundred and fifty-four compounds that had a...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 19, 2019 Category: Bioinformatics Source Type: research

Comparative binding studies of curcumin and tangeretin on up-stream elements of NF-kB cascade: a combined molecular docking approach
In this study, we found that proteosome has shown the highest docking energy (− 98.64 kcal/mol) and it is suggested to be as crucial drug target in NF-kB cascade. However, further experimental and clinical verificati on is needed for clear evidence. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics)
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 19, 2019 Category: Bioinformatics Source Type: research

Review of topics related to autism spectrum disorder on Twitter
In this study, we have reviewed a month of tweets of users regarding this context. We showed in this research that people highly cooperate with each other in raising awareness and treatment of autism, which can greatly help in further recognizing of autism and also indicates the influence of Twitter as a social network on improvement and training of people on how to cope with autism. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics)
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 17, 2019 Category: Bioinformatics Source Type: research

Network building and analysis in connectomics studies: a review of algorithms, databases and technologies
AbstractThe study of connectome, the complex system of connections in the human brain, has gained a central role in neurosciences. It has turned out to be popular in the field of neuroimaging to model and analyze the brain represented by a network. The graph model of the brain is a framework used to represent neuroanatomical regions or region of interest (ROI) as nodes and their connections. These connections, or edges, can either be functional, by representing physiological activity, or can be structural, representing anatomical connections formed by axonal fiber tracts. The development of new technologies for mapping of ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 15, 2019 Category: Bioinformatics Source Type: research

A graph theoretical approach for node covering in tree based architectures and its application to bioinformatics
AbstractInvestigation of DNA sequences is a paramount stage for apprehending biological structures and functions. The known methods for investigating DNA sequence alignments usually fail to produce an exact solution. Motivated by the problem of finding similarities in DNA and amino sequences, we study certain classes of phylogenetic trees and present an exact solution for the minimum node cover which can be used for genetic sequence comparisons. The smallest number of nodes removed to disconnect a graph$$G$$ is the smallest node cover. In this paper, we address the problem of finding a minimum node cover for certain tree-d...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 10, 2019 Category: Bioinformatics Source Type: research

On the parameterized complexity of the problem of inferring protein –protein interaction directions based on cause–effect pairs
AbstractWe consider the following problem: given an undirected (mixed) network and a set of ordered source –target pairs, or cause–effect pairs, direct all edges so as to maximize the number of pairs that admit a directed source–target path. This is called the maximum graph orientation problem, and has applications in understanding interactions in protein–protein interaction networks. Since this problem is NP-hard, we take the parameterized complexity viewpoint and study the parameterized (in)tractability of the problem with respect to various parameters on both undirected and mixed networks. In the...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - June 8, 2019 Category: Bioinformatics Source Type: research

Binding mode of aryloxyphenoxypropionate (FOP) and cyclohexanedione (DIM) groups of herbicides at the carboxyl transferase (CT) domain of Acetyl-CoA carboxylase of Phalaris minor
AbstractPhalaris minor (P. minor) is a major weed of wheat crop. It has developed resistance as well as cross-resistance against aryloxyphenoxypropionates (FOP) and cyclohexanediones (DIM) group of herbicides, probably due to mutations in the binding site of acetyl-CoA carboxylase (ACCase) at its carboxyl transferase domain (CT-domain). Binding of FOP and DIM group of herbicides inhibits de novo synthesis of fatty acids, which is essential for survival ofP. minor. This work highlights atomistic details of binding mode of diclofop (FOP) and tepraloxydim (DIM) groups of herbicides in the CT-domain of modelledP. minor ACCase ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 13, 2019 Category: Bioinformatics Source Type: research

Numerical study of the effect of non-uniformly perfused tumor on heat transfer in women ’s breast during menstrual cycle under cold environment
AbstractIn this paper, a model is proposed for heat transfer in women ’s breast with and without non-uniformly perfused tumour during menstrual cycle under cold environment. The important biophysical parameters like blood flow, metabolic activity and thermal conduction have been incorporated in the model. The physical condition of heat loss from outer surface of wom en’s breast exposed to environment has been used to frame boundary conditions. The model is proposed for a two-dimensional hemi-spherical shaped women’s breast. The triangular ring elements have been employed to discretize the region. The nume...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 11, 2019 Category: Bioinformatics Source Type: research

Regional patterning of co-expressed genes in autistic brains
AbstractAutism spectrum disorders (ASDs) are a family of neurodevelopmental disorders that affect different regions of the brain. Therefore, knowing which part of the brain is severely affected by ASDs needs to be more clear. Moreover, transcriptome data analysis in ASDs is mainly performed on brain samples, but the restricted availability of human ASDs brain tissues has remained as a large challenge. We were then interested in examining whether blood can compensate for brain samples in transcriptomic researches of the etiology of ASDs when brain tissue is not available. Herein, to identify key characteristic genes which p...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - April 27, 2019 Category: Bioinformatics Source Type: research

Melanoma risk modeling from limited positive samples
In this study, we explored various machine learning techniques for building a melanoma skin cancer risk model. The dataset contains records of routine dermatology office visits from 9,531,408 patients spread throughout the United States. Of these patients, 17,246 (0.18%) developed melanoma. We conducted extensive experiments to effectively learn from this dataset with limited positive samples. We derived datasets with more severe class imbalance and tested several classifiers with different data sampling techniques to build the best possible model. Additionally, we explored various properties of the datasets to determine r...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - April 4, 2019 Category: Bioinformatics Source Type: research

Design and prediction of favorable substitution site in trifluorophenyl-substituted homopiperazine, pyrazoline, triazepane derivatives as dipeptidyl peptidase IV Inhibitors: HQSAR and docking studies
In this study, hologram quantitative structure –activity relationship (HQSAR) and molecular docking studies were performed on a dataset of 108 trifluorophenyl homopiperazine, pyrazoline, and triazepane derivatives as dipeptidyl peptidase IV inhibitors. HQSAR model was obtained using atoms, connection, donor, and acceptor as fragment distinctio n parameters with fragment size (4–7) using components (q2 = 0.738,r2 = 0.962). Molecular docking study was performed to identify novel potent inhibitors and the important amino acid residues, which formed an interaction with compound 105, were...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - February 4, 2019 Category: Bioinformatics Source Type: research

Using multiple network alignment for studying connectomes
AbstractA growing area in neurosciences is focused on the modelling and analysis of connectome, i.e. the set of connections among the constitutive element of the brain. Among the representations, the use of graph theory is largely used. Such discipline uses neuroimaging techniques to derive the connections among the elements. Images represent the anatomical regions of the brain and images are usually compared to an atlas to identify them, and this process is usually referred to as parcellation. It fails in the presence of disease and for brains of children. Consequently, atlas-free random brain parcellation has been propos...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - January 30, 2019 Category: Bioinformatics Source Type: research

Computational screening and ADMET-based study for targeting Plasmodium S -adenosyl- l -homocysteine hydrolase: top scoring inhibitors
AbstractS-adenosyl-l-homocysteine hydrolase (SAHH) is a ubiquitous enzyme that plays a significant role in methylation-based processes by maintaining the intracellular balance betweenS-adenosylhomocysteine andS-adenosylmethionine. In the past years, some analogs and derivatives of aristeromycin have been reported as a potential inhibitor ofPlasmodium falciparum ’s SAHH (PfSAHH), but no effective therapy has been developed yet. In our previous studies, molecular dynamics simulation study of 2-fluoroaristeromycin in complex with PfSAHH was carried out, and a stable complex with favorable binding energy and interaction ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - January 28, 2019 Category: Bioinformatics Source Type: research

Computational simulation of inhibitory effects of curcumin, retinoic acid and their conjugates on GSK-3 beta
The objective of present study is to investigate the effect of retinoic acid and curcumin –retinoic acid conjugates against GSK-3B protein. The in silico results indicate that molecule 3 (curcumin–retinoic acid conjugates) might be a potent inhibitor of GSK-3B and a novel future drug candidate for the treatment of cancer. (Source: Network Modeling Analysis in Health Informatics and Bioinformatics)
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - January 10, 2019 Category: Bioinformatics Source Type: research

Identification of target genes in cancer diseases using protein –protein interaction networks
AbstractCancer is a disease that is characterized by uncontrolled cell growth with the ability to penetrate or develop to the other parts of the body. Various studies have shown the significance of identifying drug targets for cancer, although this process continues challenging in the field of anti-cancer drug designing. The primary purpose of this study is to design a novel approach to identify target genes for cancer. The sub-network of colorectal, pancreatic, and prostate cancers were constructed from human protein –protein interaction network. The potential genes were analyzed using hubs and centrality measures. ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - January 5, 2019 Category: Bioinformatics Source Type: research

Qualitative assessment of functional module detectors on microarray and RNASeq data
AbstractA set of correlated and co-expressed genes, often referred as a functional module, play a synergistic role during any disease or any biological activities. Genes participating in a common module may cause clinically similar diseases and share a common genetic origin of their associated disease phenotypes. Identifying such modules may be helpful in system-level understanding of biological and cellular processes or pathophysiologic basis of associated diseases. As a result detecting such functional modules is an active research issue in the area of computational biology. Some techniques have been proposed so far to f...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - January 2, 2019 Category: Bioinformatics Source Type: research

Social-network analysis in healthcare: analysing the effect of weighted influence in physician networks
AbstractUnderstanding how relationships are structured in physician networks provides insights into how these networks influence physicians ’ beliefs and behaviors. This understanding would help improve strategies for disseminating medical information and guidelines. But most physician social networks mainly focus on a binary relationship where either one physician is connected or not connected to another physician without any descrip tion about the strength of the relationship. This binary relationship can lead to misinformation in the network (as acquaintances and close friends may be treated equally). In this pape...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - November 17, 2018 Category: Bioinformatics Source Type: research

Prediction of single nucleotide polymorphisms (SNPs) in apolipoprotein E gene and their possible associations with a deleterious effect on the structure and functional properties: an in silico approach
AbstractThe present study was conducted with the aim to predict the possible associations ofApo E gene SNPs with a deleterious effect on the structural and functional properties ofApo E using different databases such as nucleotide polymorphism database (dbSNP), SIFT, PolyPhen-2 and F-SNP database. The study was performed during 2017 –18 using in vitro bioinformatics tools. Bioinformatics tools such as SIFT, PolyPhen-2 and I Mutant 2.0 were used in this study for single amino acid substitution to know tolerance index (TI), protein function and protein stability effects. F-SNP database was used for the identification o...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - November 16, 2018 Category: Bioinformatics Source Type: research

Computational study of curcumin analogues by targeting DNA topoisomerase II: a structure-based drug designing approach
AbstractCurcumin, a golden yellow pigment present in the spice turmeric, has pleiotropic chemopreventive and therapeutic active compound against many diseases including cancer. It has been reported that curcumin acts as a topoisomerase II inhibitor and it was found that even concentration of 50  µM of curcumin in vitro is active in a similar fashion as etoposide (antineoplastic agent). Topoisomerases (type I and type II) are enzymes that regulate the overwinding or underwinding of DNA by cutting the phosphate bond of one or two strands of DNA, respectively. Topoisomerase II was selected as target, since it affec...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - November 15, 2018 Category: Bioinformatics Source Type: research

Network-based approach to understand dynamic behaviour of Wnt signaling pathway regulatory elements in colorectal cancer
AbstractSystems biology helps to understand the intricate biological processes through the regulatory and metabolic mechanism. Modeling and simulation are the computational approaches to encounter the physiological and disease processes by means of an artificial environment that precisely mimics the conditions inside the cell. A large proportion of colorectal cancers (CRC) display mutational inactivation of the variety of pathways and Wnt-signaling is thought to be one of the major contributors from all the pathways that show progression towards CRC. In our study, we have performed a computational analysis to envisage the ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - September 7, 2018 Category: Bioinformatics Source Type: research

Prediction of drug solubility on parallel computing architecture by support vector machines
AbstractRecent great advances in the field of high-performance computing offer new opportunities in bioinformatics, computational chemistry, and computational biology. In this paper, we use the computational methods, for instance, the support vector machines (SVM) to optimize the prediction of solubility of compounds. SVMs are trained with known data of soluble and insoluble compounds of a database, and such information is subsequently used to improve the prediction obtained by virtual screening technique. The use of larger databases increases the probability generating leads or hits, the necessary calculation time increas...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - August 23, 2018 Category: Bioinformatics Source Type: research

Decoding methylation patterns in ovarian cancer using publicly available Next-Gen sequencing data
AbstractOvarian cancer (OC), one of the most frequent forms of cancer among women all over the world, inflicts a substantial danger to the health of human beings. An in-depth comprehension of its latent processes at the molecular level is the answer to evolving successful earmarked therapies. For an effective genomic assay, deep transcriptional sequencing has been used via Next-generation sequencing tools which are beneficial in studying OC and its related counterparts. ChIP-Seq data for a malignant and benign specimen of OC underwent comparison, and identification of differential peaks were carried out based on fold chang...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - August 14, 2018 Category: Bioinformatics Source Type: research

In silico modelling of quantitative structure –activity relationship of multi-target anticancer compounds on k-562 cell line
AbstractThe pGI50 cytotoxicity values of 112 compounds on K-562 cancer cell line were modeled to illustrate the quantitative structure –activity relationship (QSAR) of the compounds. The dataset were divided into training and test set through Kennard-stone algorithm, while the pool of molecular descriptors calculated with paDEL descriptor metric program was subjected to the genetic functional algorithm (GFA) for selection of desc riptor to be modeled. The best QSAR model developed was then subjected to a rigorous statistical test. The statistical significance of the model was verified by calculating the values ofQ2LO...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 23, 2018 Category: Bioinformatics Source Type: research

2D finite-element analysis of calcium distribution in oocytes
AbstractOocyte and egg provide an excellent model system for studying calcium patterns. Calcium signal is a transient increase of intracellular calcium concentration which influences different cellular processes among a variety of different cells. The change in calcium concentration transmits information through an organized set of spatio-temporal changes, localized transients or puffs, calcium wave propagation, and global oscillations. During oocyte maturation, the calcium signalling machinery undergoes differentiation which results in distinctly different calcium release patterns on all organizational scales from puffs t...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 18, 2018 Category: Bioinformatics Source Type: research

Structure-based optimization of tyrosine kinase inhibitors: a molecular docking study
AbstractThe most common pharmacologic approaches to inhibiting EGFR have been to develop small-molecule inhibitors which exert their effects at the intracellular portion of the receptor to prevent tyrosine kinase phosphorylation and subsequent activation of signal transduction pathways. A non-covalent molecular docking study was carried-out between 119 NCI anticancer compounds with receptor tyrosine kinase domain from epidermal growth factor receptor (PDB ID: 1M14), out of which 11 compounds had binding energy calculated with monte Carlo algorithm in ICM-pro Molsoft
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 16, 2018 Category: Bioinformatics Source Type: research

A new insight into identification of in silico analysis of natural compounds targeting GPR120
AbstractG-protein coupled receptor (GPR120) is an omega-3 fatty acid receptor that inhibits macrophage-induced tissue inflammation. Recent studies revealed GPR120 promotes colorectal carcinoma through modulation of VEGF, IL-8, PGE2, and NF-kB expression. However, three-dimensional structure of GPR120 is not yet available in Protein Data Bank (PDB). In the present study, we focused on a 3-D structural model of GPR120 has been constructed using homology modeling techniques. The structural quality of the predicted GPR120 model was verified using Procheck, Whatif, ProSA, and Verify 3D. After this chemical database of natural c...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 14, 2018 Category: Bioinformatics Source Type: research

Molecular docking, MD simulation, DFT and ADME-toxicity study on analogs of zerumbone against IKK- β enzyme as anti-cancer agents
AbstractThe inhibitor of kappaB kinase beta (IKK- β) is an important target for the therapeutic treatment of cancer and inflammatory diseases. On the other hand, zerumbone an isolate fromZingiber zerumbet has become an important molecule for targeting various cancer drug targets and enzyme. Although zerumbone is also a good inhibitor of IKK- β, its usage is limited because of its bioavailability problem. Hence, the objective of this investigation focuses on discovering new analogs of zerumbone with better bioavailability. The study involves DFT-based molecular docking and molecular dynamics simulation studies on ...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - May 9, 2018 Category: Bioinformatics Source Type: research

Applications of data hiding techniques in medical and healthcare systems: a survey
AbstractNowadays, scientists make effort to provide security for the communication channels. Several security and privacy threats are introduced via the Internet as the major communication channel. Therefore, information exchanging through the Internet should be protected and secured. Now healthcare systems are getting very common in the world. A health care system should preserve privacy while sending patients ’ information, prevent the patients’ information from tampering, and prevent any sabotage in the healthcare systems. Therefore, it is crucial to provide security in such systems to attract the confidence...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - April 30, 2018 Category: Bioinformatics Source Type: research

Probing the structural requirements for angiotensin II receptor: molecular modeling studies
AbstractThe present study describes the development of 3D-QSAR studies on angiotensin II receptor based on the selected pharmacophore model. A four-point pharmacophore with one hydrogen bond acceptor (A), one hydrophobic (H), and two aromatic ring features (R) as pharmacophore features was developed by PHASE module. The pharmacophore hypothesis yielded a statistically significant model with good partial least-squares results. Thus, obtained 3D-QSAR model with partial least-squares (PLS) factor regression coefficient value (r2 = 0.9547) for training set and high value of cross-validated correlation coefficient...
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - April 24, 2018 Category: Bioinformatics Source Type: research