Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food–Drug Interactions (FDI)
出版年份 2022 全文链接
标题
Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food–Drug Interactions (FDI)
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 23, Issue 15, Pages 8498
出版商
MDPI AG
发表日期
2022-08-01
DOI
10.3390/ijms23158498
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- The impact of race and ethnicity in breast cancer—disparities and implications for precision oncology
- (2022) Kelly A. Hirko et al. BMC Medicine
- Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier
- (2022) Yelena Guttman et al. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
- COCONUT online: Collection of Open Natural Products database
- (2021) Maria Sorokina et al. Journal of Cheminformatics
- Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification
- (2021) Anita Rácz et al. MOLECULES
- Differential Interactions of Selected Phytocannabinoids with Human CYP2D6 Polymorphisms
- (2021) Hannah C. Huff et al. BIOCHEMISTRY
- Mechanistic insights on nsSNPs on binding site of renin and cytochrome P450 proteins: A computational perceptual study for pharmacogenomics evaluation
- (2021) Lakshmanan Loganathan et al. JOURNAL OF CELLULAR BIOCHEMISTRY
- Convolutional neural network applied to detect electricity theft: A comparative study on unbalanced data handling techniques
- (2021) Jeanne Pereira et al. INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS
- New grapefruit cultivars exhibit low cytochrome P4503A4-Inhibition activity
- (2020) Yelena Guttman et al. FOOD AND CHEMICAL TOXICOLOGY
- Clinical implications of food–drug interactions with small-molecule kinase inhibitors
- (2020) G D Marijn Veerman et al. LANCET ONCOLOGY
- Review on natural products databases: where to find data in 2020
- (2020) Maria Sorokina et al. Journal of Cheminformatics
- Molecular dynamic mechanism(s) of inhibition of bioactive antiviral phytochemical compounds targeting cytochrome P450 3A4 and P-glycoprotein
- (2020) Idowu Kehinde et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Evaluation of clinical and genetic factors in the population pharmacokinetics of carbamazepine
- (2020) Vincent L.M. Yip et al. BRITISH JOURNAL OF CLINICAL PHARMACOLOGY
- Synthesis, CYP 450 evaluation, and docking simulation of novel 4-aminopyridine and coumarin derivatives
- (2019) Hajar G. Ghalehshahi et al. ARCHIV DER PHARMAZIE
- Polymorphism in Cytochrome P450 3A4 Is Ethnicity Related
- (2019) Yelena Guttman et al. Frontiers in Genetics
- Differing Membrane Interactions of Two Highly Similar Drug-Metabolizing Cytochrome P450 Isoforms: CYP 2C9 and CYP 2C19
- (2019) Ghulam Mustafa et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors
- (2019) Kiani et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- In Vitro and In Vivo Methods to Assess Pharmacokinetic Drug‐Drug Interactions in Drug Discovery and Development
- (2019) Chuang Lu et al. BIOPHARMACEUTICS & DRUG DISPOSITION
- Molecular image-based convolutional neural network for the prediction of ADMET properties
- (2019) Tingting Shi et al. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
- Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution
- (2019) André Fischer et al. Scientific Reports
- Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free Energies
- (2018) Xiao Liu et al. Journal of Chemical Theory and Computation
- Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network
- (2018) Xiang Li et al. MOLECULAR PHARMACEUTICS
- Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects
- (2018) Yannan Li et al. TOXICOLOGY LETTERS
- AECID: Asymmetric entropy for classifying imbalanced data
- (2018) Radhouane Guermazi et al. INFORMATION SCIENCES
- Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance
- (2018) Tsuyoshi Esaki et al. Molecular Informatics
- In silico and in vitro inhibition of cytochrome P450 3A by synthetic stilbenoids
- (2017) Loai Basheer et al. FOOD CHEMISTRY
- Clustering-based undersampling in class-imbalanced data
- (2017) Wei-Chao Lin et al. INFORMATION SCIENCES
- Identification of Potent and Selective CYP1A1 Inhibitors via Combined Ligand and Structure-Based Virtual Screening and Their in Vitro Validation in Sacchrosomes and Live Human Cells
- (2017) Prashant Joshi et al. Journal of Chemical Information and Modeling
- In silico prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning method
- (2017) J. H. Lee et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature
- (2017) Johannes Hochleitner et al. Scientific Reports
- Cytochrome P450 structure–function: insights from molecular dynamics simulations
- (2016) Pramod C. Nair et al. DRUG METABOLISM REVIEWS
- Applicability domain: towards a more formal definition$
- (2016) T. Hanser et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Detection of substrate-dependent conformational changes in the P450 fold by nuclear magnetic resonance
- (2016) Allison M. Colthart et al. Scientific Reports
- Application of Caco-2 Cell Line in Herb-Drug Interaction Studies: Current Approaches and Challenges
- (2016) Charles Awortwe et al. JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES
- The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
- (2015) Samuel Genheden et al. Expert Opinion on Drug Discovery
- A Mechanism of O-Demethylation of Aristolochic Acid I by Cytochromes P450 and Their Contributions to This Reaction in Human and Rat Livers: Experimental and Theoretical Approaches
- (2015) Marie Stiborová et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Rule-Based Prediction Models of Cytochrome P450 Inhibition
- (2015) Bo-Han Su et al. Journal of Chemical Information and Modeling
- Predicting drug metabolism: experiment and/or computation?
- (2015) Johannes Kirchmair et al. NATURE REVIEWS DRUG DISCOVERY
- Interactions between CYP3A4 and Dietary Polyphenols
- (2015) Loai Basheer et al. Oxidative Medicine and Cellular Longevity
- Inhibitory Mechanisms of Human CYPs by Three Alkaloids Isolated from Traditional Chinese Herbs
- (2015) Yong Zhao et al. PHYTOTHERAPY RESEARCH
- Use of In Vitro and Predictive In Silico Models to Study the Inhibition of Cytochrome P4503A by Stilbenes
- (2015) Loai Basheer et al. PLoS One
- Substrate tunnels in enzymes: Structure-function relationships and computational methodology
- (2015) Laura J. Kingsley et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Estimation of the binding modes with important human cytochrome P450 enzymes, drug interaction potential, pharmacokinetics, and hepatotoxicity of ginger components using molecular docking, computational, and pharmacokinetic modeling studies
- (2015) Shu-Feng Zhou et al. Drug Design Development and Therapy
- Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
- (2015) Feixiong Cheng et al. Journal of Chemical Information and Modeling
- Structure-based ligand design to overcome CYP inhibition in drug discovery projects
- (2014) Gisela Brändén et al. DRUG DISCOVERY TODAY
- QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem
- (2014) Alexey V. Zakharov et al. Journal of Chemical Information and Modeling
- Evaluation of Influence of Single Nucleotide Polymorphisms in Cytochrome P450 2B6 on Substrate Recognition Using Computational Docking and Molecular Dynamics Simulation
- (2014) Kana Kobayashi et al. PLoS One
- Molecular Dynamics of CYP2D6 Polymorphisms in the Absence and Presence of a Mechanism-Based Inactivator Reveals Changes in Local Flexibility and Dominant Substrate Access Channels
- (2014) Parker W. de Waal et al. PLoS One
- Novel CYP2B6 Enzyme Variants in a Rwandese Population: Functional Characterization and Assessment of In Silico Prediction Tools
- (2013) Robert Radloff et al. HUMAN MUTATION
- Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism
- (2013) Virginie Y. Martiny et al. JOURNAL OF MOLECULAR BIOLOGY
- Latest developments in molecular docking: 2010-2011 in review
- (2013) Elizabeth Yuriev et al. JOURNAL OF MOLECULAR RECOGNITION
- PXR/CYP3A4-Humanized Mice for Studying Drug–Drug Interactions Involving Intestinal P-Glycoprotein
- (2013) Nico Holmstock et al. MOLECULAR PHARMACEUTICS
- A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
- (2013) Maris Lapins et al. PLoS One
- Identifying Cytochrome P450 Functional Networks and Their Allosteric Regulatory Elements
- (2013) Jin Liu et al. PLoS One
- Oxidase uncoupling in heme monooxygenases: Human cytochrome P450 CYP3A4 in Nanodiscs
- (2012) Yelena V. Grinkova et al. BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
- Grapefruit-medication interactions: Forbidden fruit or avoidable consequences?
- (2012) D. G. Bailey et al. CANADIAN MEDICAL ASSOCIATION JOURNAL
- Analyzing Effects of Naturally Occurring Missense Mutations
- (2012) Zhe Zhang et al. Computational and Mathematical Methods in Medicine
- In Vitro Methods to Study the Interplay of Drug Metabolism and Efflux in the Intestine
- (2012) Sanna Siissalo et al. CURRENT DRUG METABOLISM
- Drug interaction potential of resveratrol
- (2012) Pascal Detampel et al. DRUG METABOLISM REVIEWS
- Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations
- (2012) Urban Bren et al. Journal of Chemical Information and Modeling
- Loss of orally administered drugs in GI tract
- (2012) Yogeshkumar Nanasaheb Gavhane et al. SAUDI PHARMACEUTICAL JOURNAL
- Performance of mutation pathogenicity prediction methods on missense variants
- (2011) Janita Thusberg et al. HUMAN MUTATION
- Novel Natural Inhibitors of CYP1A2 Identified by in Silico and in Vitro Screening
- (2011) Ruixin Zhu et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data
- (2011) Hongmao Sun et al. Journal of Chemical Information and Modeling
- Interactions of cytochrome P450s with their ligands
- (2010) Kip P. Conner et al. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
- Recombinant human cytochrome P450 monooxygenases for drug metabolite synthesis
- (2010) Kirsten Schroer et al. BIOTECHNOLOGY AND BIOENGINEERING
- Probing Small-Molecule Binding to Cytochrome P450 2D6 and 2C9: An In Silico Protocol for Generating Toxicity Alerts
- (2010) Gianluca Rossato et al. ChemMedChem
- Prediction of Human Intestinal First-Pass Metabolism of 25 CYP3A Substrates from In Vitro Clearance and Permeability Data
- (2010) M. Gertz et al. DRUG METABOLISM AND DISPOSITION
- Contribution of Intestinal Cytochrome P450-Mediated Metabolism to Drug-Drug Inhibition and Induction Interactions
- (2010) Aleksandra Galetin et al. Drug Metabolism and Pharmacokinetics
- Human CYPs involved in drug metabolism: structures, substrates and binding affinities
- (2010) David FV Lewis et al. Expert Opinion on Drug Metabolism & Toxicology
- Crystal Structure of a Cytochrome P450 2B6 Genetic Variant in Complex with the Inhibitor 4-(4-Chlorophenyl)imidazole at 2.0-A Resolution
- (2010) S. C. Gay et al. MOLECULAR PHARMACOLOGY
- Inhibition and induction of human cytochrome P450 enzymes: current status
- (2008) Olavi Pelkonen et al. ARCHIVES OF TOXICOLOGY
- Effects of Resveratrol on the Pharmacokinetics of Diltiazem and Its Major Metabolite, Desacetyldiltiazem, in Rats
- (2008) Soon-Pyo Hong et al. Cardiovascular Therapeutics
- Molecular modelling of human CYP2D6 and molecular docking of a series of ajmalicine- and quinidine-like inhibitors
- (2008) Marilena Saraceno et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Interactions of Polyphenols with the P450 System: Possible Implications on Human Therapeutics
- (2008) M. Gomez-Lechon et al. MINI-REVIEWS IN MEDICINAL CHEMISTRY
- Cytochrome P450 and Chemical Toxicology
- (2007) F. Peter Guengerich CHEMICAL RESEARCH IN TOXICOLOGY
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started