Cargando…

CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates

The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacological efficacy and toxicity. Therefore, efficient me...

Descripción completa

Detalles Bibliográficos
Autores principales:	Holmer, Malte, de Bruyn Kops, Christina, Stork, Conrad, Kirchmair, Johannes
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8347321/ https://www.ncbi.nlm.nih.gov/pubmed/34361831 http://dx.doi.org/10.3390/molecules26154678

Ejemplares similares

GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism
por: de Bruyn Kops, Christina, et al.
Publicado: (2019)

Evaluation of Luminogenic Substrates as Probe Substrates for Bacterial Cytochrome P450 Enzymes: Application to Mycobacterium tuberculosis
por: Ortega Ugalde, Sandra, et al.
Publicado: (2019)

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance
por: Fan, Ningning, et al.
Publicado: (2019)

Structural Insights into the Mechanism for Recognizing Substrate of the Cytochrome P450 Enzyme TxtE
por: Yu, Feng, et al.
Publicado: (2013)

Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate
por: Parisi, Giacomo, et al.
Publicado: (2020)

Substrate binding induces structural changes in cytochrome P450cam
por: Sakurai, Keisuke, et al.
Publicado: (2009)

Homology modeling of mosquito cytochrome P450 enzymes involved in pyrethroid metabolism: insights into differences in substrate selectivity
por: Lertkiatmongkol, Panida, et al.
Publicado: (2011)

Computational identification and binding analysis of orphan human cytochrome P450 4X1 enzyme with substrates
por: Kumar, Suresh
Publicado: (2015)

Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
por: Tyzack, Jonathan D., et al.
Publicado: (2019)

Probing Steroidal Substrate Specificity of Cytochrome P450 BM3 Variants
por: Liu, Xing, et al.
Publicado: (2016)

Strength of Axial Water Ligation in Substrate-Free Cytochrome P450s Is Isoform Dependent
por: Conner, Kip P., et al.
Publicado: (2014)

Interaction Modes of Microsomal Cytochrome P450s with Its Reductase and the Role of Substrate Binding
por: Esteves, Francisco, et al.
Publicado: (2020)

An integrated screening system for the selection of exemplary substrates for natural and engineered cytochrome P450s
por: Kanoh, Naoki, et al.
Publicado: (2019)

Molecular determinant of substrate binding and specificity of cytochrome P450 2J2
por: Xu, Liang, et al.
Publicado: (2020)

Understanding a Substrate’s Product Regioselectivity in a Family of Enzymes: A Case Study of Acetaminophen Binding in Cytochrome P450s
por: Yang, Yue, et al.
Publicado: (2014)

Pharmacokinetic Effects of Isavuconazole Coadministration With the Cytochrome P450 Enzyme Substrates Bupropion, Repaglinide, Caffeine, Dextromethorphan, and Methadone in Healthy Subjects
por: Yamazaki, Takao, et al.
Publicado: (2016)

Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules
por: Wilm, Anke, et al.
Publicado: (2020)

Insights into the Role of Substrates on the Interaction between Cytochrome b(5) and Cytochrome P450 2B4 by NMR
por: Zhang, Meng, et al.
Publicado: (2015)

Role of Arginine 117 in Substrate Recognition by Human Cytochrome P450 2J2
por: Lafite, Pierre, et al.
Publicado: (2018)

Alkane-induced expression, substrate binding profile, and immunolocalization of a cytochrome P450 encoded on the nifD excision element of Anabaena 7120
por: Torres, Sergio, et al.
Publicado: (2005)

Substrate-Dependent Evolution of Cytochrome P450: Rapid Turnover of the Detoxification-Type and Conservation of the Biosynthesis-Type
por: Kawashima, Ayaka, et al.
Publicado: (2014)

A Modified Arrhenius Approach to Thermodynamically Study Regioselectivity in Cytochrome P450‐Catalyzed Substrate Conversion
por: Luirink, Rosa A., et al.
Publicado: (2020)

Bioengineering of Cytochrome P450 OleT(JE): How Does Substrate Positioning Affect the Product Distributions?
por: Cantú Reinhard, Fabián G., et al.
Publicado: (2020)

Evaluation of Potential Drug‐Drug Interaction Risk of Pexidartinib With Substrates of Cytochrome P450 and P‐Glycoprotein
por: Zahir, Hamim, et al.
Publicado: (2020)

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules
por: Chen, Ya, et al.
Publicado: (2019)

Theoretical Characterization of Substrate Access/Exit Channels in the Human Cytochrome P450 3A4 Enzyme: Involvement of Phenylalanine Residues in the Gating Mechanism
por: Fishelovitch, Dan, et al.
Publicado: (2009)

Allosteric modulation of cytochrome P450 enzymes by the NADPH cytochrome P450 reductase FMN-containing domain
por: Burris-Hiday, Sarah D., et al.
Publicado: (2023)

Molecular modeling and identification of substrate binding site of orphan human cytochrome P450 4F22
por: Kumar, Suresh
Publicado: (2011)

Optimization of the in vitro oxidative biotransformation of glimepiride as a model substrate for cytochrome p450 using factorial design
por: Ruikar, Dipti B, et al.
Publicado: (2012)

In Silico Structural Modeling and Analysis of Interactions of Tremellomycetes Cytochrome P450 Monooxygenases CYP51s with Substrates and Azoles
por: Akapo, Olufunmilayo Olukemi, et al.
Publicado: (2021)

Succinic acid inhibits the activity of cytochrome P450 (CYP450) enzymes
por: Wang, Hao, et al.
Publicado: (2020)

Structure and function of the cytochrome P450 peroxygenase enzymes
por: Munro, Andrew W., et al.
Publicado: (2018)

Enzyme Activity of Natural Products on Cytochrome P450
por: Zuo, Hua-Li, et al.
Publicado: (2022)

Cytochrome P450 Enzymes and Drug Metabolism in Humans
por: Zhao, Mingzhe, et al.
Publicado: (2021)

The Engagement of Cytochrome P450 Enzymes in Tryptophan Metabolism
por: Haduch, Anna, et al.
Publicado: (2023)

Cytochrome P450-Mediated Phytoremediation using Transgenic Plants: A Need for Engineered Cytochrome P450 Enzymes
por: Kumar, Santosh, et al.
Publicado: (2012)

Lisdexamfetamine Dimesylate Effects on the Pharmacokinetics of Cytochrome P450 Substrates in Healthy Adults in an Open-Label, Randomized, Crossover Study
por: Ermer, James, et al.
Publicado: (2015)

Evolution of substrate recognition sites (SRSs) in cytochromes P450 from Apiaceae exemplified by the CYP71AJ subfamily
por: Dueholm, Bjørn, et al.
Publicado: (2015)

Characterization of the Effect of Upadacitinib on the Pharmacokinetics of Bupropion, a Sensitive Cytochrome P450 2B6 Probe Substrate
por: Mohamed, Mohamed‐Eslam F., et al.
Publicado: (2020)

Expanding the Substrate Scope of Nitrating Cytochrome P450 TxtE by Active Site Engineering of a Reductase Fusion
por: Saroay, Rakesh, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_abujs6pkag58c9qdlgpk0ptj9r