Prioritization of potential drug targets against P. aeruginosa by core proteomic analysis using computational subtractive genomics and Protein-Protein interaction network.

Abstract:

:Pseudomonas aeruginosa is an opportunistic gram-negative bacterium that has the capability to acquire resistance under hostile conditions and become a threat worldwide. It is involved in nosocomial infections. In the current study, potential novel drug targets against P. aeruginosa have been identified using core proteomic analysis and Protein-Protein Interactions (PPIs) studies. The non-redundant reference proteome of 68 strains having complete genome and latest assembly version of P. aeruginosa were downloaded from ftp NCBI RefSeq server in October 2016. The standalone CD-HIT tool was used to cluster ortholog proteins (having >=80% amino acid identity) present in all strains. The pan-proteome was clustered in 12,380 Clusters of Orthologous Proteins (COPs). By using in-house shell scripts, 3252 common COPs were extracted out and designated as clusters of core proteome. The core proteome of PAO1 strain was selected by fetching PAO1's proteome from common COPs. As a result, 1212 proteins were shortlisted that are non-homologous to the human but essential for the survival of the pathogen. Among these 1212 proteins, 321 proteins are conserved hypothetical proteins. Considering their potential as drug target, those 321 hypothetical proteins were selected and their probable functions were characterized. Based on the druggability criteria, 18 proteins were shortlisted. The interacting partners were identified by investigating the PPIs network using STRING v10 database. Subsequently, 8 proteins were shortlisted as 'hub proteins' and proposed as potential novel drug targets against P. aeruginosa. The study is interesting for the scientific community working to identify novel drug targets against MDR pathogens particularly P. aeruginosa.

journal_name

Comput Biol Chem

authors

Uddin R,Jamil F

doi

10.1016/j.compbiolchem.2018.02.017

subject

Has Abstract

pub_date

2018-06-01 00:00:00

pages

115-122

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(17)30624-2

journal_volume

74

pub_type

杂志文章
  • Discovery of potential Zika virus RNA polymerase inhibitors by docking-based virtual screening.

    abstract::Zika virus (ZIKV) infection has been associated with Guillain-Barre syndrome in adults and microcephaly in infants. The existence of insufficient structural data in most of the protein databases hinders the synthesis of anti-ZIKV pharmaceutics. In this work, we attempted to model the catalytic domain of the ZIKV RNA p...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.10.007

    authors: Singh A,Jana NK

    更新日期:2017-12-01 00:00:00

  • Borrowing information from relevant microarray studies for sample classification using weighted partial least squares.

    abstract::With an increasing number of publicly available microarray datasets, it becomes attractive to borrow information from other relevant studies to have more reliable and powerful analysis of a given dataset. We do not assume that subjects in the current study and other relevant studies are drawn from the same population ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2005.04.002

    authors: Huang X,Pan W,Han X,Chen Y,Miller LW,Hall J

    更新日期:2005-06-01 00:00:00

  • The interactome of CCT complex - A computational analysis.

    abstract::The eukaryotic chaperonin, CCT (Chaperonin Containing TCP1 or TriC-TCP-1 Ring Complex) has been subjected to physical and genetic analyses in S. cerevisiae which can be extrapolated to human CCT (hCCT), owing to its structural and functional similarities with yeast CCT (yCCT). Studies on hCCT and its interactome acqui...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2016.09.002

    authors: Narayanan A,Pullepu D,Kabir MA

    更新日期:2016-10-01 00:00:00

  • Complex phylogenetic profiling reveals fundamental genotype-phenotype associations.

    abstract::We have developed a computational technique refereed to as complex phylogenetic profiling. Our approach combines logic analyses of gene phylogenetic profiles and phenotype data. Logic analysis of phylogenetic profiles identifies sets of proteins whose presence or absence follows certain logic relationships. Our approa...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.07.003

    authors: Antonov AV,Mewes HW

    更新日期:2008-12-01 00:00:00

  • Computational identification of novel microRNA homologs in the chimpanzee genome.

    abstract::MicroRNAs are important negative regulators of gene expression in higher eukaryotes. The miRNA repertoire of the closest human animal relative, the chimpanzee (Pan troglodytes), is largely unknown. In this study, we focused on computational search of novel miRNA homologs in chimpanzee. We have searched and analyzed th...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.07.024

    authors: Baev V,Daskalova E,Minkov I

    更新日期:2009-02-01 00:00:00

  • Modelling the role of dual specificity phosphatases in herceptin resistant breast cancer cell lines.

    abstract:BACKGROUND:Breast cancer remains the most lethal type of cancer for women. A significant proportion of breast cancer cases are characterised by overexpression of the human epidermal growth factor receptor 2 protein (HER2). These cancers are commonly treated by Herceptin (Trastuzumab), but resistance to drug treatment f...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.03.018

    authors: Buiga P,Elson A,Tabernero L,Schwartz JM

    更新日期:2019-06-01 00:00:00

  • NSAMD: A new approach to discover structured contiguous substrings in sequence datasets using Next-Symbol-Array.

    abstract::In many sequence data mining applications, the goal is to find frequent substrings. Some of these applications like extracting motifs in protein and DNA sequences are looking for frequently occurring approximate contiguous substrings called simple motifs. By approximate we mean that some mismatches are allowed during ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2016.09.001

    authors: Pari A,Baraani A,Parseh S

    更新日期:2016-10-01 00:00:00

  • Protein subcellular location prediction using optimally weighted fuzzy k-NN algorithm.

    abstract::Optimally weighted fuzzy k-nearest neighbors (OWFKNN) algorithm has been used to predict proteins' subcellular locations based on their amino acid composition, in this paper. The datasets used consists of two species which are 997 prokaryotic and 2427 eukaryotic protein sequences. The overall prediction accuracy achie...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.07.011

    authors: Nasibov E,Kandemir-Cavas C

    更新日期:2008-12-01 00:00:00

  • On application of directons to functional classification of genes in prokaryotes.

    abstract::Functional classification of genes represents one of the most basic problems in genome analysis and annotation. Our analysis of some of the popular methods for functional classification of genes shows that these methods are not always consistent with each other and may not be specific enough for high-resolution gene f...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.02.007

    authors: Wu H,Mao F,Olman V,Xu Y

    更新日期:2008-06-01 00:00:00

  • AROHap: An effective algorithm for single individual haplotype reconstruction based on asexual reproduction optimization.

    abstract::In this paper, a method for single individual haplotype (SIH) reconstruction using Asexual reproduction optimization (ARO) is proposed. Haplotypes, as a set of genetic variations in each chromosome, contain vital information such as the relationship between human genome and diseases. Finding haplotypes in diploid orga...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.12.005

    authors: Olyaee MH,Khanteymoori A

    更新日期:2018-02-01 00:00:00

  • Theoretical aspects of 13C metabolic flux analysis with sole quantification of carbon dioxide labeling.

    abstract::The potential of using sole respirometric CO2 labeling measurement for 13C metabolic flux analysis was investigated by metabolic simulations. For this purpose a model was created, considering all CO2 forming and consuming reactions in the central catabolic and anabolic pathways. To facilitate the interpretation of the...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2005.02.005

    authors: Yang TH,Heinzle E,Wittmann C

    更新日期:2005-04-01 00:00:00

  • In silico analyses of a new group of fungal and plant RecQ4-homologous proteins.

    abstract::Bacterial and eukaryotic RecQ helicases comprise a family of homologous proteins necessary for maintaining genomic integrity during the cell cycle and DNA repair. There is one known bacterial RecQ helicase, and five eukaryotic RecQ helicases that have been described: RecQ1p, RecQ4p, RecQ5p, Bloom, and Werner. While th...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.07.005

    authors: Barea F,Tessaro S,Bonatto D

    更新日期:2008-10-01 00:00:00

  • Prediction of novel pluripotent proteins involved in reprogramming of male Germline stem cells (GSCs) into multipotent adult Germline stem cells (maGSCs) by network analysis.

    abstract::Germline stem cells (GSCs) are known to transmit genetic information from parents to offspring. These GSCs can undergo reprogramming to transform themselves into pluripotent stem cells, called as Multipotent adult Germline stem cells (maGSCs). The mechanism of the reprogramming of GSCs to maGSCs is elusive. To investi...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.08.001

    authors: Guttula PK,Agarwal A,Maharana U,Gupta MK

    更新日期:2018-10-01 00:00:00

  • Generating SNP barcode to evaluate SNP-SNP interaction of disease by particle swarm optimization.

    abstract::Genome-wide association analysis involved many single-nucleotide polymorphisms (SNPs) data is challenging mathematically and computationally. Hence, we propose the odds ratio-based discrete binary particle swarm optimization (OR-DBPSO) method that uses the OR as a new quantitative measure of disease risk among many SN...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.07.029

    authors: Chang HW,Yang CH,Ho CH,Wen CH,Chuang LY

    更新日期:2009-02-01 00:00:00

  • Tabu search algorithm for DNA sequencing by hybridization with isothermic libraries.

    abstract::In this paper, a problem of isothermic DNA sequencing by hybridization (SBH) is considered. In isothermic SBH a new type of oligonucleotide libraries is used. The library consists of oligonucleotides of different lengths depending on an oligonucleotide content. It is assumed that every oligonucleotide in such a librar...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2003.12.002

    authors: Błazewicz J,Formanowicz P,Kasprzak M,Markiewicz WT,Swiercz A

    更新日期:2004-02-01 00:00:00

  • An unusual 500,000 bases long oscillation of guanine and cytosine content in human chromosome 21.

    abstract::An oscillation with a period of around 500 kb in guanine and cytosine content (GC%) is observed in the DNA sequence of human chromosome 21. This oscillation is localized in the rightmost one-eighth region of the chromosome, from 43.5 Mb to 46.5 Mb. Five cycles of oscillation are observed in this region with six GC-ric...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2004.09.011

    authors: Li W,Holste D

    更新日期:2004-12-01 00:00:00

  • Identification of Casiopeina II-gly secondary targets through a systems pharmacology approach.

    abstract::Casiopeinas are a group of copper-based compounds designed to be used as less toxic, more efficient chemotherapeutic agents. In this study, we analyzed the in vitro effects of Casiopeina II-gly on the expression of canonical biological pathways. Using microarray data from HeLa cell lines treated with Casiopeina II-gly...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.11.021

    authors: de Anda-Jáuregui G,Espinal-Enríquez J,Hur J,Alcalá-Corona SA,Ruiz-Azuara L,Hernández-Lemus E

    更新日期:2019-02-01 00:00:00

  • BS-RNA: An efficient mapping and annotation tool for RNA bisulfite sequencing data.

    abstract::Cytosine methylation is one of the most important RNA epigenetic modifications. With the development of experimental technology, scientists attach more importance to RNA cytosine methylation and find bisulfite sequencing is an effective experimental method for RNA cytosine methylation study. However, there are only a ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2016.09.003

    authors: Liang F,Hao L,Wang J,Shi S,Xiao J,Li R

    更新日期:2016-12-01 00:00:00

  • A chaotic approach to maintain the population diversity of genetic algorithm in network training.

    abstract::The concept of chaos being radically different from statistical randomness is introduced into chemometrics research. The chaotic system that is deterministic with underlying patterns and inherent ability in searching the space of interest has been employed to improve the performance of chemometric algorithms. In this ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/s1476-9271(02)00083-x

    authors: Lü Q,Shen G,Yu R

    更新日期:2003-07-01 00:00:00

  • Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay.

    abstract::Caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the COVID-19 pandemic is ongoing, with no proven safe and effective vaccine to date. Further, effective therapeutic agents for COVID-19 are limited, and as a result, the identification of potential small molecule antiviral drugs is of particul...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2020.107408

    authors: Pitsillou E,Liang J,Karagiannis C,Ververis K,Darmawan KK,Ng K,Hung A,Karagiannis TC

    更新日期:2020-12-01 00:00:00

  • DNA strand break: structural and electrostatic properties studied by molecular dynamics simulation.

    abstract::Due to their lethal consequences and a relatively high probability of introduction of repair errors and mutations, single and double strand breaks are among the most important and dangerous DNA lesions. However, the mechanisms of their recognition and repair processes are only poorly known at present. This work define...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2005.12.001

    authors: Bunta JK,Laaksonen A,Pinak M,Nemoto T

    更新日期:2006-04-01 00:00:00

  • Principles of rapid polymerase chain reactions: mathematical modeling and experimental verification.

    abstract::Polymerase chain reaction (PCR) is an important diagnostic tool for the amplification of DNA. The PCR process can be treated as a problem in biochemical engineering. This study focuses on the development of a mathematical model of the polymerase chain reaction. The PCR process consists of three steps: denaturation of ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2004.03.001

    authors: Whitney SE,Sudhir A,Nelson RM,Viljoen HJ

    更新日期:2004-07-01 00:00:00

  • Identification of novel vaccine candidates against carbapenem resistant Klebsiella pneumoniae: A systematic reverse proteomic approach.

    abstract::Klebsiella pneumoniae is declared as antibiotic resistant by WHO, with the critical urgency of developing novel antimicrobial therapeutics as drug resistance is the second most dangerous threat after terrorism. Besides many attempts still, there is no effective vaccine available against K. pneumoniae. By utilizing all...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2020.107380

    authors: Mehmood A,Naseer S,Ali A,Fatimah H,Rehman S,Kiani AK

    更新日期:2020-12-01 00:00:00

  • In silico structural and functional analysis of Mesorhizobium ACC deaminase.

    abstract::Nodulation is one of the very important processes of legume plants as it is the initiating event of fixing nitrogen. Although ethylene has essential role in normal plant metabolism but it has also negative impact on plants particularly in nodule formation in legume plants. It is also produced due to a variety of bioti...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.02.005

    authors: Pramanik K,Soren T,Mitra S,Maiti TK

    更新日期:2017-06-01 00:00:00

  • Pharmacoinformatics exploration of polyphenol oxidases leading to novel inhibitors by virtual screening and molecular dynamic simulation study.

    abstract::Polyphenol oxidases (PPOs)/tyrosinases are metal-dependent enzymes and known as important targets for melanogenesis. Although considerable attempts have been conducted to control the melanin-associated diseases by using various inhibitors. However, the exploration of the best anti-melanin inhibitor without side effect...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.02.012

    authors: Hassan M,Abbas Q,Ashraf Z,Moustafa AA,Seo SY

    更新日期:2017-06-01 00:00:00

  • Understand the acquired resistance of RTK inhibitors by computational receptor tyrosine kinases network.

    abstract::Receptor Tyrosine Kinase inhibitors are the most popular anti-cancer drug types. But the resistance is the major challenge. Our study on the network with 1334 proteins and their 2623 interactions which retrieved from 52 RTKs indicated that most RTKs proteins were the key controllers of the protein-protein network. Dir...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.07.017

    authors: Tian Y,Ma Y,Wu S,Zhang T,Li Z,Wang G,Zhang J

    更新日期:2018-10-01 00:00:00

  • Genome-wide analysis of the MADS-Box gene family in Chrysanthemum.

    abstract::MADS-box family transcription factors play key roles in various developmental processes in plants. Here, we identified 108 MADS-box genes in the genome of chrysanthemum (Chrysanthemum nankingense). We classified these genes based on their phylogenetic relationships with MADS-box genes in Arabidopsis thaliana and lettu...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2020.107424

    authors: Won SY,Jung JA,Kim JS

    更新日期:2020-12-05 00:00:00

  • Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches.

    abstract::Human intestinal absorption (HIA) of the drugs administered through the oral route constitutes an important criterion for the candidate molecules. The computational approach for predicting the HIA of molecules may potentiate the screening of new drugs. In this study, ensemble learning (EL) based qualitative and quanti...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2016.01.005

    authors: Basant N,Gupta S,Singh KP

    更新日期:2016-04-01 00:00:00

  • Domain boundary prediction based on profile domain linker propensity index.

    abstract::Successful prediction of protein domain boundaries provides valuable information not only for the computational structure prediction of multi-domain proteins but also for the experimental structure determination. In this work, a novel index at the profile level is presented, namely, the profile domain linker propensit...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2006.01.001

    authors: Dong Q,Wang X,Lin L,Xu Z

    更新日期:2006-04-01 00:00:00

  • Cytochrome P450 2C9 polymorphism: Effect of amino acid substitutions on protein flexibility in the presence of tamoxifen.

    abstract::Tamoxifen is a prodrug and cytochrome P450 2C9 (CYP2C9) has a significant role in the formation of a therapeutically more potent metabolite (4-hydroxytamoxifen) than tamoxifen. Since CYP2C9 exhibits genetic polymorphism, it may contribute to different phenotypic drug response. Moreover, it may be misleading if the pos...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.107166

    authors: Manish M,Lynn AM,Mishra S

    更新日期:2020-02-01 00:00:00