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Functional genomics and proteomics in the clinical neurosciences: data mining and bioinformatics.

The goal of this chapter is to introduce some of the available computational methods for expression analysis. Genomic and proteomic experimental techniques are briefly discussed to help the reader understand these methods and results better in context with the biological significance. Furthermore, a case study is presented that will illustrate the use of these analytical methods to extract significant biomarkers from high-throughput microarray data. Genomic and proteomic data analysis is essential for understanding the underlying factors that are involved in human disease. Currently, such experimental data are generally obtained by high-throughput microarray or mass spectrometry technologies among others. The sheer amount of raw data obtained using these methods warrants specialized computational methods for data analysis. Biomarker discovery for neurological diagnosis and prognosis is one such example. By extracting significant genomic and proteomic biomarkers in controlled experiments, we come closer to understanding how biological mechanisms contribute to neural degenerative diseases such as Alzheimers' and how drug treatments interact with the nervous system. In the biomarker discovery process, there are several computational methods that must be carefully considered to accurately analyze genomic or proteomic data. These methods include quality control, clustering, classification, feature ranking, and validation. Data quality control and normalization methods reduce technical variability and ensure that discovered biomarkers are statistically significant. Preprocessing steps must be carefully selected since they may adversely affect the results of the following expression analysis steps, which generally fall into two categories: unsupervised and supervised. Unsupervised or clustering methods can be used to group similar genomic or proteomic profiles and therefore can elucidate relationships within sample groups. These methods can also assign biomarkers to sub-groups based on their expression profiles across patient samples. Although clustering is useful for exploratory analysis, it is limited due to its inability to incorporate expert knowledge. On the other hand, classification and feature ranking are supervised, knowledge-based machine learning methods that estimate the distribution of biological expression data and, in doing so, can extract important information about these experiments. Classification is closely coupled with feature ranking, which is essentially a data reduction method that uses classification error estimation or other statistical tests to score features. Biomarkers can subsequently be extracted by eliminating insignificantly ranked features. These analytical methods may be equally applied to genetic and proteomic data. However, because of both biological differences between the data sources and technical differences between the experimental methods used to obtain these data, it is important to have a firm understanding of the data sources and experimental methods. At the same time, regardless of the data quality, it is inevitable that some discovered biomarkers are false positives. Thus, it is important to validate discovered biomarkers. The validation process may be slow; yet, the overall biomarker discovery process is significantly accelerated due to initial feature ranking and data reduction steps. Information obtained from the validation process may also be used to refine data analysis procedures for future iteration. Biomarker validation may be performed in a number of ways - bench-side in traditional labs, web-based electronic resources such as gene ontology and literature databases, and clinical trials.

Animals↗

On the way to functional genomics.

Proteomics, the global comprehensive analysis of cellular proteins, will contribute to our understanding of gene function in the post-genomic era. The strategies of proteome analysis include the protein expression proteomics dealing with the comparison of cellular or tissue protein levels in the control and affected state (e.g. in the disease) and cell mapping proteomics aimed to define protein-protein interactions that constitute intracellular signalling network. The currently used methods of proteome analysis represent two-dimensional gel electrophoresis for protein separation, the image analysis means for protein maps comparison and the mass spectrometry (MALDI-TOF, MALDI-ESI) and bioinformatics means (sequence databases) for protein identification. For the protein interaction studies the yeast two-hybrid system is mostly employed. New concepts of disease diagnosis and treatment as well as new drugs design can be envisioned from the proteomic analysis.

Genomics↗

ALPAR: automated learning pipeline for antimicrobial resistance.

SUMMARY: The field of machine learning in antimicrobial resistance (AMR) research has experienced rapid growth, fueled by advancements in high-throughput genome sequencing and the growing capacity of computational resources. However, the complexity and lack of standardized data preparation and bioinformatic analyses present significant challenges, especially for newcomers to the domain. In response to these challenges, we introduce ALPAR (Automated Learning Pipeline for Antimicrobial Resistance), a comprehensive AMR data analysis tool covering the entire process from processing of raw genomic data to training machine learning models to interpretation of results. Our method relies on a reproducible pipeline that integrates widely used bioinformatics tools, presenting a simplified, automatic workflow specifically tailored for single-reference AMR analysis. Accepting genomic data in the form of FASTA files as input, ALPAR facilitates the generation of machine learning-ready data tables and both the training of machine learning and the execution of genome-wide association studies (GWAS) experiments. Additionally, our tool offers supplementary functionalities such as phylogeny-based analysis of the distribution of mutations, enhancing its utility for researchers. The tool has also proven its performance in competitive benchmarks, winning the 2024 CAMDA Anti-Microbial Resistance Prediction Challenge and placing third in the 2025 edition. AVAILABILITY AND IMPLEMENTATION: ALPAR is open-source and freely accessible via GitHub (https://github.com/kalininalab/ALPAR). The pipeline is fully reproducible and can be easily installed as a Conda package (https://anaconda.org/kalininalab/ALPAR).

Machine Learning↗

Applying database technology to clinical and basic research bioinformatics projects.

This paper describes the application of database technology to medical information with the goal of providing medical and clinical researchers with the tools necessary to plan bioinformatics projects. Commercial database management systems were utilized, standard database design practices were applied, a user interface was created, data entered, and the development of analysis tools, including data mining technologies is underway. Databases were constructed based on animal and cell culture models of diabetes and clinical data. Bioinformatics is a useful tool in both basic research and clinical settings. The advantages of relational databases and an approach to managing bioinformatics projects are discussed.

Animals↗

Initial proteome analysis of mature barley seeds and malt.

Several barley (Hordeum vulgare) cultivars are used in the production of malt for brewing. The malt quality depends on the cultivar, its growth and storage conditions, and the industrial process. To enhance studies on malt quality, we embarked on a proteome analysis approach for barley seeds and malt. The proteome analysis includes two-dimensional (2-D) gel electrophoresis, mass spectrometry, and bioinformatics for identification of selected proteins. This project initially focused on proteins in major spots in the neutral isoelectric point range (pI 4-7) including selected spots that differ between four barley cultivars. The excellent malting barley cultivar Barke was used as reference. Cultivar differences in the 2-D gel spot patterns are observed both at the seed and the malt level. In seed extracts one of the proteins causing variations has been identified as an alpha-amylase/trypsin inhibitor. In malt extracts multiple forms of the alpha-amylase isozyme 2 have been identified in varying cultivar characteristic spot patterns. The present identification of proteins in major spots from 2-D gels includes 27 different proteins from 42 spots from mature seed extract, while only three specific proteins were identified by analysing 13 different spots from the corresponding malt extract. It is suggested that post-translational processing causes the same protein to occur in different spots.

Computational Biology↗

Functional genomics of hepatocellular carcinoma.

The majority of DNA-microarray based gene expression profiling studies on human hepatocellular carcinoma (HCC) has focused on identifying genes associated with clinicopathological features of HCC patients. Although notable success has been achieved, this approach still faces significant challenges due to the heterogeneous nature of HCC (and other cancers) as well as the many confounding factors embedded in gene expression profile data. However, these limitations are being overcome by improved bioinformatics and sophisticated analyses. Also, application of cross comparison of multiple gene expression data sets from human tumors and animal models are facilitating the identification of critical regulatory modules in the expression profiles. The success of this new experimental approach, comparative functional genomics, suggests that integration of independent data sets will enhance our ability to identify key regulatory elements in tumor development. Furthermore, integrating gene expression profiles with data from DNA sequence information in promoters, array-based CGH, and expression of non-coding genes (i.e., microRNAs) will further increase the reliability and significance of the biological and clinical inferences drawn from the data. The pace of current progress in the cancer profiling field, combined with the advances in high-throughput technologies in genomics and proteomics, as well as in bioinformatics, promises to yield unprecedented biological insights from the integrative (or systems) analysis of the combined cancer genomics database. The predicted beneficial impact of this "new integrative biology" on diagnosis, treatment and prevention of liver cancer and indeed cancer in general is enormous.

Animals↗

Chemical cross-linking and mass spectrometry for mapping three-dimensional structures of proteins and protein complexes.

Chemical cross-linking of proteins, an established method in protein chemistry, has gained renewed interest in combination with mass spectrometric analysis of the reaction products for elucidating low-resolution three-dimensional protein structures and interacting sequences in protein complexes. The identification of the large number of cross-linking sites from the complex mixtures generated by chemical cross-linking, however, remains a challenging task. This review describes the most popular cross-linking reagents for protein structure analysis and gives an overview of the strategies employing intra- or intermolecular chemical cross-linking and mass spectrometry. The various approaches described in the literature to facilitate detection of cross-linking products and also computer software for data analysis are reviewed. Cross-linking techniques combined with mass spectrometry and bioinformatic methods have the potential to provide the basis for an efficient structural characterization of proteins and protein complexes.

Binding Sites↗

Genomic structure and genitourinary expression of mouse cytosolic prostaglandin E(2) synthase gene.

Prostaglandin E(2) (PGE(2)) plays an important role in genitourinary function. Multiple enzymes are involved in its biosynthesis. Here we report the genomic structure and tissue-selective expression of cytosolic PGE(2) synthase (cPGES) in genitourinary tissues. Full-length mouse cPGES cDNA was cloned by reverse transcript-polymerase chain reaction (RT-PCR) and 5'- and 3'-rapid amplification of cDNA ends (RACE). Analysis of a cPGES cDNA with partially sequenced cPGES genomic clones and bioinformatic databases demonstrates that the murine cPGES gene spans approximately 22 kb and consists of eight exons. The cPGES gene promoter is GC-rich and contains many SP1 sites but lacks an obvious TATA box motif. RNase protection assay revealed constitutive expression of cPGES was greatest in the testis with lower levels in the ovary, kidney, bladder and uterus. In situ hybridization studies demonstrated that cPGES mRNA was most highly expressed in the epithelial cells of seminiferous tubules in the testis. In the female reproductive tissues, cPGES was mainly localized in ovarian primary and secondary follicles and oviductal epithelial cells with less expression in uterine endometrium. In the kidney cPGES expression was diffusely expressed. In urinary bladder, cPGES expression was restricted to the transitional epithelial cells. This expression pattern is consistent with an important role for cPGES-mediated PGE(2) in urogenital tissue function.

Amino Acid Sequence↗

Evaluating the pathogenic significance of unique chromosomal variants in craniosynostosis using patient-derived induced pluripotent stem cells and mouse modelling.

PURPOSE: Unravelling causal links between unique structural/copy-number variants (SV/CNV) and associated phenotypes is essential for correct genetic counselling. We investigated two families in which patients with craniosynostosis had SV/CNV potentially dysregulating a fibroblast growth factor (FGF)-encoding gene; a 730 kb dup(4)(q21.21) including FGF5; and a complex 568 kb interspersed 13q12.11 duplication, located 841 kb from FGF9. METHODS: We combined bioinformatic predictions of altered topologically-associating domain (TAD) structure, with experimental analysis (RNA- and ATAC- [assay for transposase-accessible chromatin] sequencing) of patient induced pluripotent stem cell lines (iPSCs) differentiated to neural crest (NCC) and osteoprogenitor (OPC) identities. For the dup(4)(q21.21) we generated a mouse bearing an equivalent rearrangement using CRISPR-Cas9 targeting. RESULTS: TAD analysis suggested potential dysregulation of the FGF5/FGF9 gene by bringing it into a novel genomic milieu. The RNA- and ATAC-seq assays demonstrated FGF5/FGF9 upregulation (2.7-18x) and local opening of chromatin, in 3/4 cell lines. For the dup(4)(q21.21), a causal role was supported by the mouse model, whereas interpretation of the 13q12.11 SV is confounded by a co-existing FOXP2 pathogenic variant. CONCLUSION: Patient iPSC-differentiated NCC and OPC lines, combined with TAD-based modelling to generate testable functional hypotheses, provide valuable functional evidence when evaluating causation of unique SV/CNV in craniosynostosis.

copy-number variant↗

A novel algorithm for finding interspersed repeat regions.

The analysis of repeats in the DNA sequences is an important subject in bioinformatics. In this paper, we propose a novel projection-assemble algorithm to find unknown interspersed repeats in DNA sequences. The algorithm employs random projection algorithm to obtain a candidate fragment set, and exhaustive search algorithm to search each pair of fragments from the candidate fragment set to find potential linkage, and then assemble them together. The complexity of our projection-assemble algorithm is nearly linear to the length of the genome sequence, and its memory usage is limited by the hardware. We tested our algorithm with both simulated data and real biology data, and the results show that our projection-assemble algorithm is efficient. By means of this algorithm, we found an un-labeled repeat region that occurs five times in Escherichia coli genome, with its length more than 5,000 bp, and a mismatch probability less than 4%.

Algorithms↗

Beyond in silico prediction: multi-omics to identify a pathogenic deep intronic HNRNPK variant in Au-Kline syndrome.

Pathogenic variants in HNRNPK are associated with autosomal dominant Au-Kline syndrome (AKS, Au-Kline-Okamoto syndrome, OMIM #616580). This syndrome is characterized by developmental delay and intellectual disability, hypotonia, and distinctive facial features. Despite the use of whole-genome sequencing (WGS) as a powerful diagnostic tool, we nearly dismissed a novel intronic variant (NM_031263.4(HNRNPK):c.214-55 T > A) affecting HNRNPK splicing and function. Although commonly used bioinformatic splice prediction tools, including SpliceAI and PDIVAS, yielded inconclusive results, Face2Gene analysis indicated a high phenotypic similarity to AKS. Characteristic facial features described by Choufani et al. [1] supported the clinical diagnosis of AKS. Subsequent functional studies demonstrated aberrant splicing with intron retention, and DNA methylation profiling revealed a positive HNRNPK-specific episignature. These insights and the de novo status support an evaluation as likely pathogenic. This case report supports the relevance of facial analysis and comprehensive variant validation strategies, particularly for deep intronic variants with ambiguous in silico splicing predictions.

Journal Article↗

Nitrogenase gene diversity and microbial community structure: a cross-system comparison.

Biological nitrogen fixation is an important source of fixed nitrogen for the biosphere. Microorganisms catalyse biological nitrogen fixation with the enzyme nitrogenase, which has been highly conserved through evolution. Cloning and sequencing of one of the nitrogenase structural genes, nifH, has provided a large, rapidly expanding database of sequences from diverse terrestrial and aquatic environments. Comparison of nifH phylogenies to ribosomal RNA phylogenies from cultivated microorganisms shows little conclusive evidence of lateral gene transfer. Sequence diversity far outstrips representation by cultivated representatives. The phylogeny of nitrogenase includes branches that represent phylotypic groupings based on ribosomal RNA phylogeny, but also includes paralogous clades including the alternative, non-molybdenum, non-vanadium containing nitrogenases. Only a few alternative or archaeal nitrogenase sequences have as yet been obtained from the environment. Extensive analysis of the distribution of nifH phylotypes among habitats indicates that there are characteristic patterns of nitrogen fixing microorganisms in termite guts, sediment and soil environments, estuaries and salt marshes, and oligotrophic oceans. The distribution of nitrogen-fixing microorganisms, although not entirely dictated by the nitrogen availability in the environment, is non-random and can be predicted on the basis of habitat characteristics. The ability to assay for gene expression and investigate genome arrangements provides the promise of new tools for interrogating natural populations of diazotrophs. The broad analysis of nitrogenase genes provides a basis for developing molecular assays and bioinformatics approaches for the study of nitrogen fixation in the environment.

Archaea↗

The Merck Gene Index browser: an extensible data integration system for gene finding, gene characterization and EST data mining.

MOTIVATION: To make effective use of the vast amounts of expressed sequence tag (EST) sequence data generated by the Merck-sponsored EST project and other similar efforts, sequences must be organized into gene classes, and scientists must be able to 'mine' the gene class data in the context of related genomic data. RESULTS: This paper presents the Merck Gene Index browser, an easily extensible, World Wide Web-based system for mining the Merck Gene Index (MGI) and related genomic data. The MGI is a non-redundant set of clones and sequences, each representing a distinct gene, constructed from all high-quality 3' EST sequences generated by the Merck-sponsored EST project. The MGI browser integrates data from a variety of sources and storage formats, both local and remote, using an eclectic integration strategy, including a federation of relational databases, a local data warehouse and simple hypertext links. Data currently integrated include: LENS cDNA clone and EST data, dbEST protein and non-EST nucleic acid similarity data, WashU sequence chromatograms. Entrez sequence and Medline entries, and UniGene gene clusters. Flatfile sequence data are accessed using the Bioapps server, an internally developed client-server system that supports generic sequence analysis applications. Browser data are retrieved and formatted by means of the Bioinformatics Data Integration Toolkit (B-DIT), a new suite of Perl routines.

Abstracting and Indexing↗

CCRR: a user-friendly platform for analyzing complex chromosomal rearrangements in tumors.

SUMMARY: Complex chromosomal rearrangements in tumors involve intricate genomic alterations that significantly affect gene function and contribute to cancer development. Identifying these events is crucial for cancer research but is often challenging due to the complexity and limitations of existing tools. We developed the Complex Chromosomal Rearrangements Resolver (CCRR), a comprehensive, reproducible, and user-friendly platform for analyzing complex rearrangements in tumors. CCRR integrates multiple SV and CNV detection tools within a Docker container environment, simplifying installation and configuration. It can be easily deployed, automating the execution and merging of results, providing high-confidence consensus SV and CNV calls, allowing researchers to efficiently analyze complex chromosomal rearrangements in tumors without extensive bioinformatics expertise. CCRR also includes a web server for one-click analysis and customized visualization. AVAILABILITY AND IMPLEMENTATION: The CCRR platform is freely available at https://www.ccrr.life. Source code and executables can be accessed at https://github.com/laslk/CCRR. An archived version is available at Zenodo: https://doi.org/10.5281/zenodo.15386513.

Software↗

Exploring the therapeutic targets and signaling mechanisms of quercetin activity against radiation skin ulcer based on the observational research of network pharmacology.

Radiation skin ulcer is a common adverse complication after radiotherapy. Currently, there is no efficient therapy for this complication. In this study, we searched for the potential pathological targets of radiation skin ulcer and the potential pharmacological targets of quercetin, respectively, and obtained the potential therapeutic targets after intersection. Subsequently, an array of bioinformatics assessments on possible therapeutic targets was conducted, encompassing functional enrichment studies, analysis of protein interaction networks, identification of key targets, and validation through molecular docking. The enrichment analysis of Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathways shows that the therapeutic effect of quercetin on radiation skin ulcer may be through targeting aging cells. In addition, we identified 5 core targets, including AKT1, EGFR, MAPK3, SRC, and TP53. They are significantly enriched in EGFR tyrosine kinase inhibitors (SRC, AKT1, EGFR, and MAPK3) and epidermal growth factor receptor signaling pathways (SRC, EGFR, and AKT1), indicating the importance of EGFR signaling. Quercetin may have a therapeutic effect on radiation skin ulcer by targeting aging cells. Specifically, it may act through 4 core targets, including AKT1, EGFR, SRC, and TP53.

Quercetin↗

A novel hepatitis B virus X-interactive protein: cytochrome C oxidase III.

BACKGROUND: Hepatitis B virus-encoded X protein has been shown to be capable of activating many different viral and cellular promoters through protein-protein interactions and to contribute to the development of hepatocellular carcinoma. As its mechanism has not yet been identified unequivocally, the aim of the present study was to screen the cellular proteins that can interact with X protein. METHODS: The yeast two-hybrid system was used to screen the X-interactive protein. False positive clones were eliminated by segregation analysis, and then putative positive clones were amplified, sequenced and analyzed with bioinformatics. A mating experiment was performed to confirm the binding of putative proteins to X protein in the yeast cells. The specific interaction between X protein and putative proteins in mammalian cells was verified by coimmunoprecipitation. RESULTS: The hepatitis B virus X-interactive protein recovered from a human liver cDNA library was cytochrome C oxidase III. The specific interaction between protein X and cytochrome C oxidase III was verified by mating experiment and coimmunoprecipitation of COS7 cell lysates expressing both proteins. CONCLUSION: These data support the speculation that cytochrome C oxidase III is a novel functional target of hepatitis B virus X protein in cells.

Amino Acid Sequence↗

OutFOXing the grim reaper: novel mechanisms regulating longevity by forkhead transcription factors.

Studies in the nematode Caenhorhabditis elegans have contributed to understanding the mechanisms that control life-span and aging. Recent experiments have employed RNAi to knock down gene expression, microarray analysis to identify genes involved in the insulin/insulin-like growth factor pathway, and bioinformatics screening to identify new Forkhead-regulated genes. The results from these experiments suggest that members of the Forkhead transcription factor family along with heat shock factors may coordinately regulate production of small heat shock proteins to control how cell stress influences life-span, and provide new links between metabolism and longevity, as well as indicate that antimicrobial genes may be involved in the aging process.

Animals↗

Conservation of amino acids into multiple alignments involved in pairwise interactions in three-dimensional protein structures.

We present an original strategy, that involves a bioinformatic software structure, in order to perform an exhaustive and objective statistical analysis of three-dimensional structures of proteins. We establish the relationship between multiple sequences alignments and various structural features of proteins. We show that amino acids implied in disulfide bonds, salt bridges and hydrophobic interactions have been studied. Furthermore, we point out that the more variable the sequences within a multiple alignment, the more informative the multiple alignment. The results support multiple alignments usefulness for predictions of structural features.

Amino Acid Sequence↗