Identification of significant interactions between genes and chemical compounds/drugs is an important issue in toxicogenomic studies as well as in drug discovery and development. There are some online and offline computational tools for toxicogenomic data analysis to identify the biomarker genes and their regulatory chemical compounds/drugs. However, none of the researchers has considered yet the identification of significant interactions between genes and compounds. Therefore, in this paper, we have discussed two approaches namely moving range chart (MRC) and logistic moving range chart (LMRC) for the identification of significant up-regulatory (UpR) and down-regulatory (DnR) gene-compound interactions as well as toxicogenomic biomarkers and their regulatory chemical compounds/drugs. We have investigated the performance of both MRC and LMRC approaches using simulated datasets. Simulation results show that both approaches perform almost equally in absence of outliers. However, in presence of outliers, the LMRC shows much better performance than the MRC. In case of real life toxicogenomic data analysis, the proposed LMRC approach detected some important down-regulated biomarker genes those were not detected by other approaches. Therefore, in this paper, our proposal is to use LMRC for robust identification of significant interactions between genes and chemical compounds/drugs.
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http://dx.doi.org/10.1016/j.compbiolchem.2018.12.020 | DOI Listing |
J Struct Biol
January 2025
Center of Structural Biology, Vanderbilt University, Nashville, TN, USA; Department of Chemistry, Vanderbilt University, Nashville, TN, USA; Institute for Drug Discovery, Institute for Computer Science, Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, University Leipzig, Leipzig, Germany; Center for Scalable Data Analytics and Artificial Intelligence ScaDS.AI and School of Embedded Composite Artificial Intelligence SECAI, Dresden/Leipzig, Germany; Department of Pharmacology, Institute of Chemical Biology, Center for Applied Artificial Intelligence in Protein Dynamics, Vanderbilt University, Nashville, TN, USA. Electronic address:
High-throughput characterization of antibody-antigen complexes at the atomic level is critical for understanding antibody function enabling therapeutic development. Hydrogen-deuterium exchange mass spectrometry (HDX-MS) enables rapid epitope mapping, but its data are too sparse for independent structure determination. In this study, we introduce RosettaHDX, a hybrid method that combines computational docking with differential HDX-MS data to enhance the accuracy of antibody-antigen complex models beyond what either method can achieve individually.
View Article and Find Full Text PDFClin Imaging
January 2025
Hospital for Special Surgery, 535 East 70th Street, New York, NY 10021, United States of America. Electronic address:
Purpose: To develop an educational, interactive, ultra-high resolution, in vivo magnetic resonance (MR) neurography atlas for direct visualization of the brachial plexus and upper extremity.
Methods: A total of 16 adult volunteers without known peripheral neuropathy underwent magnetic resonance (MR) neurography of the brachial plexus and upper extremity. To improve vascular suppression, subjects received an intravenous infusion of ferumoxytol.
Comput Biol Chem
January 2025
Department of Laboratory Medicine, The First Affiliated Hospital of Wenzhou Medical University, Wenzhou 325015, China; Cixi Biomedical Research Institute, Wenzhou Medical University, Zhejiang, China; Key Laboratory of Clinical Laboratory Diagnosis and Translational Research of Zhejiang Province, Wenzhou 325015, China. Electronic address:
As a widely recognized traditional Chinese medicine (TCM) decoction prescription in China, numerous studies have shown that Wutou-Guizhi decoction (WTGZD) exhibits significant therapeutic efficacy for Rheumatoid arthritis (RA). Nevertheless, the underlying molecular mechanisms have yet to be fully elucidated. This study aims to establish a database of active ingredients for WTGZD and identify RA-related target genes.
View Article and Find Full Text PDFFront Plant Sci
December 2024
Department of Environmental Sciences, Southern Illinois University Edwardsville, Edwardsville, IL, United States.
This study aimed at quantifying the potential effects of plant and soil microbial interaction on selenium (Se) volatilization, with the specific objectives of identifying soil bacteria associated with rabbitfoot grass () and demonstrating the enhancement of Se volatilization in the soil-Indian mustard () system through inoculation of the soil with the identified best Se-volatilizing bacterial strain. Soil bacteria were isolated from topsoil and rhizosphere soils of rabbitfoot grass, and the bacterial colonies were characterized via PCR-DGGE and DGGE band analysis prior to their identification using 16S rDNA sequencing technique. produced over 500-fold more volatile Se in a culture medium treated with 15 µg Se/mL (equal mixture of SeO , SeO and selenomethionine) than any of the other eight identified bacterial strains.
View Article and Find Full Text PDFEXCLI J
November 2024
Department of Biomedical Sciences, University of Sassari, Viale San Pietro 43B, 07100 Sassari, Italy.
The p53-MDM2 pathway plays a crucial role regulating tumor suppression and is a focal point of cancer research. This literature review delves into the complex interplay between the tumor suppressor protein p53 and its main regulator MDM2, highlighting their interaction and implications in cancer development and progression. The review compiles and summarizes the existing understanding of the biology and regulation of p53 and MDM2, emphasizing their roles in various cellular processes, including cell cycle regulation, DNA repair, apoptosis, and metabolism.
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