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Interdisciplinary Sciences, Computational Life Sciences

Handan Ankarali, Sengul Cangur, Seyit Ankarali
In this study, when the assumptions of linearity and homogeneity of regression slopes of conventional ANCOVA are not met, a new approach named as SEYHAN has been suggested to use conventional ANCOVA instead of robust or nonlinear ANCOVA. The proposed SEYHAN's approach involves transformation of continuous covariate into categorical structure when the relationship between covariate and dependent variable is nonlinear and the regression slopes are not homogenous. A simulated data set was used to explain SEYHAN's approach...
October 18, 2016: Interdisciplinary Sciences, Computational Life Sciences
Pengmian Feng, Jidong Zhang, Hua Tang, Wei Chen, Hao Lin
Noncoding RNAs (ncRNAs) are implicated in various biological processes. Recent findings have demonstrated that the function of ncRNAs correlates with their provenance. Therefore, the recognition of ncRNAs from different organelle genomes will be helpful to understand their molecular functions. However, the weakness of experimental techniques limits the progress toward studying organellar ncRNAs and their functional relevance. As a complement of experiments, computational method provides an important choice to identify ncRNA in different organelles...
October 13, 2016: Interdisciplinary Sciences, Computational Life Sciences
Jing Li, Jing Wang, Jing Li
As a public health problem, food allergy is frequently caused by food allergy proteins, which trigger a type-I hypersensitivity reaction in the immune system of atopic individuals. The food allergens in our daily lives are mainly from crops including rice, wheat, soybean and maize. However, allergens in these main crops are far from fully uncovered. Although some bioinformatics tools or methods predicting the potential allergenicity of proteins have been proposed, each method has their limitation. In this paper, we built a novel algorithm PREAL(W), which integrated PREAL, FAO/WHO criteria and motif-based method by a weighted average score, to benefit the advantages of different methods...
October 12, 2016: Interdisciplinary Sciences, Computational Life Sciences
Cagin Kandemir-Cavas, Levent Cavas, Hakan Alyuruk
There is a great need for development of educational materials on the transfer of current bioinformatics knowledge to undergraduate students in bioscience departments. In this study, it is aimed to prepare an example in silico laboratory tutorial on the topology prediction of membrane proteins by bioinformatics tools. This laboratory tutorial is prepared for biochemistry lessons at bioscience departments (biology, chemistry, biochemistry, molecular biology and genetics, and faculty of medicine). The tutorial is intended for students who have not taken a bioinformatics course yet or already have taken a course as an introduction to bioinformatics...
October 7, 2016: Interdisciplinary Sciences, Computational Life Sciences
Salman Akhtar, M Kalim A Khan, Jamal M Arif
Exposure to exogenous and endogenous chemicals and subsequent cellular and molecular changes has been linked to enhanced cell proliferation and restricted apoptosis phenomenon. Though in the past decades numerous anticancer drugs inducing programmed cell death in cancer cells by targeting specific apoptotic markers have reached the market, they have been allied with unwanted side effects, ranging from mild to severe toxicity. With further understanding on the functional mechanism of p53 and MDM2 in apoptosis and in our continuous search for new and potent multi-target anticancer lead compounds, we have carried out molecular docking and inhibition studies of the selected aglycones along with selected anticancer leads, against the specific apoptotic and cell cycle markers using AutoDock Tools 4...
October 5, 2016: Interdisciplinary Sciences, Computational Life Sciences
Sonali Mishra, Abhishek Kumar, Pritish Kumar Varadwaj, Krishna Misra
Psoriasis is a chronic immune-mediated inflammatory skin disorder. Heat shock proteins (HSPs) have been witnessed as a potential drug target for inhibition of psoriatic cell differentiation. The expression level of HSP is increased when the cells get exposed to elevated temperature, oxidative stress and nutritional deficiencies and thus plays major role in psoriatic progression pathway. Immunoreactivity intensity distribution index scores for HSP70 expression is significantly higher in psoriatic patients compared to normal...
October 1, 2016: Interdisciplinary Sciences, Computational Life Sciences
S Jemimah Naine, C Subathra Devi, V Mohanasrinivasan, C George Priya Doss
Despite clinical advances in antimicrobial and anticancer therapy, there is an urge for the search of new bioactive compounds. In the present study, previously isolated Streptomyces sp. VITJS4 strain (NCIM No. 5574) (ACC No: JQ234978.1) crude extract tested for antibacterial activity showed a broad spectrum at the concentration of 20 mg/mL against pathogens. The antioxidant potential tested at 0.5 mg/mL concentration exhibited reducing power activity with a maximum of 90 % inhibition. The anticancer property by MTT assay on HeLa and HepG2 cells showed cytotoxic effect with IC50 of 50 µg/mL each...
October 1, 2016: Interdisciplinary Sciences, Computational Life Sciences
Jakaria Shawon, Akib Mahmud Khan, Adhip Rahman, Mohammad Mazharol Hoque, Mohammad Abdul Kader Khan, Mohammed G Sarwar, Mohammad A Halim
Molecular recognition has central role on the development of rational drug design. Binding affinity and interactions are two key components which aid to understand the molecular recognition in drug-receptor complex and crucial for structure-based drug design in medicinal chemistry. Herein, we report the binding affinity and the nonbonding interactions of azelaic acid and related compounds with the receptor DNA polymerase I (2KFN). Quantum mechanical calculation was employed to optimize the modified drugs using B3LYP/6-31G(d,p) level of theory...
October 1, 2016: Interdisciplinary Sciences, Computational Life Sciences
Lingtao Su, Xiangyu Meng, Qingshan Ma, Tian Bai, Guixia Liu
The importance of the construction of gene-gene interaction (GGI) network to better understand breast cancer has previously been highlighted. In this study, we propose a novel GGI network construction method called linear and probabilistic relations prediction (LPRP) and used it for gaining system level insight into breast cancer mechanisms. We construct separate genome-wide GGI networks for tumor and normal breast samples, respectively, by applying LPRP on their gene expression datasets profiled by The Cancer Genome Atlas...
September 17, 2016: Interdisciplinary Sciences, Computational Life Sciences
Sabrina Nusrat Sabah, Md Amran Gazi, Rahvia Alam Sthity, Amena Binte Husain, Salwa Abdul Quyyum, Mustafizur Rahman, Md Rezaul Islam
Human papillomavirus (HPV) is a DNA virus that belongs to the papillomavirus family and is capable of infecting humans. Currently, few vaccines are available to prevent infection by HPV. However, they are not so much effective and provide little benefit to women who have already been infected with HPV. The aim of this study was to design epitope-based vaccines of HPV58 by targeting E6 and E7 proteins of HPV58. Proteomic sequences were retrieved from different isolates at different time periods and later analyzed by performing alignment of these sequences...
September 17, 2016: Interdisciplinary Sciences, Computational Life Sciences
Divya Anand, Babita Pandey, Devendra K Pandey
An accurate classification of neuromuscular disorders is important in providing proper treatment facilities to the patients. Recently, the microarray technology is employed to monitor the level of activity or expression of large number of genes simultaneously. The gene expression data derived from the microarray experiment usually involve a large number of genes but a very few number of samples. There is a need to reduce the dimension of gene expression data which intends to find a small set of discriminative genes that accurately classifies the samples of various kinds of diseases...
September 17, 2016: Interdisciplinary Sciences, Computational Life Sciences
Balraj Singh Gill, Sanjeev Kumar, Navgeet
Wnt signaling pathways are the group of signaling transduction controlling the embryonic development, cell proliferation, cell migration, cell fate specification, and body axis pattern. Nuclear accumulation of β-catenin in Wnt signaling is a widely recognized marker of poor cancer prognosis which regulates fat and glucose metabolism. Ganoderic acid is a triterpene isolated from fungus Ganoderma lucidum renowned for its pharmacological effects. The present study revealed the mechanistic study of β-catenin with 50 isoforms of ganoderic acid by molecular docking using Maestro 9...
August 22, 2016: Interdisciplinary Sciences, Computational Life Sciences
Asita Elengoe, Salehhuddin Hamdan
In this study, we explored the possibility of determining the synergistic interactions between nucleotide-binding domain (NBD) of Homo sapiens heat-shock 70 kDa protein (Hsp70) and E1A 32 kDa of adenovirus serotype 5 motif (PNLVP) in the efficiency of killing of tumor cells in cancer treatment. At present, the protein interaction between NBD and PNLVP motif is still unknown, but believed to enhance the rate of virus replication in tumor cells. Three mutant models (E229V, H225P and D230C) were built and simulated, and their interactions with PNLVP motif were studied...
August 12, 2016: Interdisciplinary Sciences, Computational Life Sciences
Salimeh Mohammadi, Sepideh Parvizpour, Jafar Razmara, Farah Diba Abu Bakar, Rosli Md Illias, Nor Muhammad Mahadi, Abdul MunirAbdul Murad
We report a detailed structural analysis of the psychrophilic exo-β-1,3-glucanase (GaExg55) from Glaciozyma antarctica PI12. This study elucidates the structural basis of exo-1,3-β-1,3-glucanase from this psychrophilic yeast. The structural prediction of GaExg55 remains a challenge because of its low sequence identity (37 %). A 3D model was constructed for GaExg55. Threading approach was employed to determine a suitable template and generate optimal target-template alignment for establishing the model using MODELLER9v15...
July 30, 2016: Interdisciplinary Sciences, Computational Life Sciences
Chiranjib Chakraborty, Sanghamitra Bandyopadhyay, Govindasamy Agoramoorthy
India's computational science is growing swiftly due to the outburst of internet and information technology services. The bioinformatics sector of India has been transforming rapidly by creating a competitive position in global bioinformatics market. Bioinformatics is widely used across India to address a wide range of biological issues. Recently, computational researchers and biologists are collaborating in projects such as database development, sequence analysis, genomic prospects and algorithm generations...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
Rui-Fang Li, Zhi-Fang Lu, Ya-Nan Sun, Shi-Hua Chen, Yan-Jie Yi, Hui-Ru Zhang, Shuo-Ye Yang, Guang-Hai Yu, Liang Huang, Chao-Nan Li
Chromogranin A (CGA)-N46, a derived peptide of human chromogranin A, has antifungal activity. To further research the active domain of CGA-N46, a series of derivatives were designed by successively deleting amino acid from both terminus of CGA-N46, and the amino acid sequence of each derivative was analyzed by bioinformatic software. Based on the predicted physicochemical properties of the peptides, including half-life time in mammalian reticulocytes (in vitro), yeast (in vivo) and E. coli (in vivo), instability index, aliphatic index and grand average of hydropathicity (GRAVY), the secondary structure, net charge, the distribution of hydrophobic residues and hydrophilic residues, the final derivatives CGA-N15, CGA-N16, CGA-N12 and CGA-N8 were synthesized by solid-phase peptide synthesis...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
Ganesh Prasad Mishra, Rajesh Sharma
Peroxisome proliferator-activated receptor gamma (PPAR γ) has become an attractive molecular target for drugs that aim to treat hyperglycemia. The object of our study is to identify the required molecular descriptor and essential amino acid residues for effective PPAR γ agonistic activity. In this work, we employed Molegro Virtual Docker program in all molecular docking simulations. Accuracy of receptor-compound docking was validated on a set of 15 PPAR γ-compound complexes for which crystallographic structures were available...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
Rui-Fang Li, Bin Wang, Shuai Liu, Shi-Hua Chen, Guang-Hai Yu, Shuo-Ye Yang, Liang Huang, Yan-Li Yin, Zhi-Fang Lu
CGA-N46 is a small antifungal-derived peptide and consists of the 31st-76th amino acids of the N-terminus of human chromogranin A. Polycistronic expression of recombinant CGA-N46 in Bacillus subtilis DB1342 was used to improve its production, but the yield of CGA-N46 was still low. In the present study, response surface methodology (RSM) was used to optimize culture medium composition and growth conditions of the engineered strain B. subtilis DB1342(p-3N46) for the further increase in CGA-N46 yield. The results of two-level factorial experiments indicated that dextrin and tryptone were significant factors affecting CGA-N46 expression...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
Ruiqi Ma, Chenyu Wang, Junjian Wang, Dong Wang, Jianzhen Xu
MicroRNAs (miRNAs) are small RNA molecules, about 20-25 nucleotides in length. They repress or degrade messenger RNA (mRNA) translation, which are involved in human cancer. In this study based on paired miRNA and mRNA expression profiles of non-small cell lung cancer samples, we constructed and analyzed miRNA-mRNA interaction network via several bioinformatics softwares and platforms. This integrative network is comprised of 249 nodes for mRNA, 90 nodes for miRNA and 290 edges that show regulations between target genes and miRNAs...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
Priya Patil, Sinosh Skariyachan, Eshita Mutt, Swati Kaushik
Prolyl oligopeptidases (POPs) are serine proteases found in prokaryotes and eukaryotes which hydrolyze the peptide bond containing proline. The current study focuses on the analysis of POP sequences, their distribution and domain architecture in Shewanella woodyi, a Gram-negative, luminous bacterium which causes celiac sprue and similar infections in marine organisms. The POP undergoes huge interdomain movement, which allows possible route for the entry of any substrate. Hence, it offers an opportunity to understand the mechanism of substrate gating by studying the domain architecture and possibility to identify a probable drug target...
September 2016: Interdisciplinary Sciences, Computational Life Sciences
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