Reactions and enzymes in the metabolism of drugs and other xenobiotics

ADMET in silico modelling: towards prediction paradise?

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Prodrugs: design and clinical applications

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DRUG-DRUG INTERACTIONS FOR UDP-GLUCURONOSYLTRANSFERASE SUBSTRATES: A PHARMACOKINETIC EXPLANATION FOR TYPICALLY OBSERVED LOW EXPOSURE (AUCI/AUC) RATIOS

Williams, J. A., Hyland, R., Jones, B., Smith, D. A., Hurst, S. I., Goosen, T. C., Peterkin, V. C., Koup, J. R., & Ball, S. E. (2004) · Drug Metabolism and Disposition · doi:10.1124/dmd.104.000794 · Cited by 929

Predicting in vivo drug interactions from in vitro drug discovery data

Wienkers, L. C., & Heath, T. G. (2005) · Nature Reviews Drug Discovery · doi:10.1038/nrd1851 · Cited by 910

Summary of information on human CYP enzymes: human P450 metabolism data

Rendić, S. (2002) · Drug Metabolism Reviews · doi:10.1081/dmr-120001392 · Cited by 819

DETOXICATION MECHANISMS

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A Comprehensive Listing of Bioactivation Pathways of Organic Functional Groups

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Evolution of the P450 gene superfamily:

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MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist

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The enzymes of detoxication.

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MTGGF: A Metabolism Type-Aware Graph Generative Model for Molecular Metabolite Prediction

Zhao, P.-C., Wei, X.-X., Wang, Q., Wang, H., Du, B.-X., Li, J.-N., Zhu, B., Yu, H., & Shi, J. (2025) · Interdisciplinary Sciences Computational Life Sciences · doi:10.1007/s12539-024-00681-4 · Cited by 1

UGTformer: a pretrained graph transformer model for predicting UDP-glucuronosyltransferase-mediated drug metabolism

Zhan, M., Li, X., Xiong, L., Song, W., Fang, J., Liu, G., Tang, Y. T., & Li, W. (2026) · Journal of Cheminformatics · doi:10.1186/s13321-026-01163-z · Cited by 1

Amine-Containing Micropollutants Exposure Reshapes Sludge Anaerobic Digestion via Enzymatic Inhibition and Stress-Mediated Alteration of Methanogenic Pathways

Cai, S., Li, E., Sun, T., Huang, A., Zhang, Y., Xiong, X., Cheng, B., Chai, H., Zhang, J., Zhang, J., et al. (2026) · Environmental Science & Technology · doi:10.1021/acs.est.5c10074 · Cited by 1

Comprehensive assessment of Cytochrome P450 reactions: A multiplex approach using real-time ESI-MS

Burkhardt, T., Letzel, T., Drewes, J. E., & Graßmann, J. (2015) · Biochimica et Biophysica Acta (BBA) - General Subjects · doi:10.1016/j.bbagen.2015.09.016 · Cited by 1

[The "pedrada" ("coup-de-fouet") syndrome. A possibility to be considered in acute leg pain].

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Prediction of Drug Metabolism: Use of Structural Biology and In Silico Tools

Tyzack, J. D. (2021) · Elsevier eBooks · doi:10.1016/b978-0-12-820472-6.00067-0 · Cited by 1

Chemical contact tracing for exposomics

Liu, K. (2021) · Exposome · doi:10.1093/exposome/osac001 · Cited by 1

Pharmacokinetics, tissue distribution and metabolism study of 2,3,5,4′-Tetrahydroxystilbene-2-O-β-D-glucoside in a rat model of ischemic stroke using UHPLC‑Q‑TOF–MS/MS

Ruan, L., Liu, W., Lin, H., Tao, Y., Qing, Q., Wang, L., Wang, J., & Ge, W. (2025) · Journal of Pharmaceutical and Biomedical Analysis · doi:10.1016/j.jpba.2025.117028 · Cited by 1

Computational Methods to Understand the Anticancer Mechanism of Withanolides

Katiyar, S. P., Malik, V., Kumari, A., & Sundar, D. (2017) · Springer eBooks · doi:10.1007/978-3-319-59192-6_13 · Cited by 1

Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes

Phuangsawai, O., Hannongbua, S., & Gleeson, M. P. (2014) · Methods and principles in medicinal chemistry · doi:10.1002/9783527673261.ch13 · Cited by 1

The Genetics of Preterm Birth

Veerapen, M. K. (2016) · Cited by 1

Drug Metabolism

Talevi, A., & Bellera, C. L. (2021) · Springer eBooks · doi:10.1007/978-3-030-51519-5_6-1 · Cited by 1

Site of Metabolism Predictions

Talevi, A. (2022) · Springer eBooks · doi:10.1007/978-3-030-84860-6_151 · Cited by 1

Antimalarial drug rescue through safety improvement: design, synthesis and evaluation of amaodiaquine analogues

Ongarora, D. S. B. (2014) · Open University of Cape Town (University of Cape Town)

EFFECTS OF TRANSCRANIAL DIRECT CURRENT STIMULATION FOR SHORT-TERM SPATIAL MEMORY IN HEALTHY PEOPLE

Yatsenko, E. A., Андреевич, Я. А., Kushnarev, V. A., Pomazkov, M. S., & Михайлович, К. В. (2017) · Amur Medical Journal · doi:10.22448/amj.2017.4.84-85

Site of Metabolism Predictions

Talevi, A. (2021) · Springer eBooks · doi:10.1007/978-3-030-51519-5_151-1

Drug Metabolism

Talevi, A., & Bellera, C. L. (2018) · Springer eBooks · doi:10.1007/978-3-319-99593-9_4

Molecular evolution and functional characterisation of tunicate xenobiotic receptors

Richter, I. (2015) · doi:10.26686/wgtn.17012312

Drug Metabolism Synthetic (Phase II) Reactions

Talevi, A., & Bellera, C. L. (2022) · Springer eBooks · doi:10.1007/978-3-030-84860-6_64

Drug Metabolism Functionalization (Phase I) Reactions

Talevi, A., & Bellera, C. L. (2022) · Springer eBooks · doi:10.1007/978-3-030-84860-6_63

Variations in the Frequencies of Polymorphisms in the CYP450s Genes in Eight Major Ethnicities of Iran: A Review of the Human Data

Neyshaburinezhad, N., Ghasim, H., Rouini, M. R., Daali, Y., & Ardakani, Y. H. (2022) · Journal of Personalized Medicine · doi:10.3390/jpm12111848

Cacao

Mayorga-Gross, A. L., & Montoya‐Arroyo, A. (2023) · Elsevier eBooks · doi:10.1016/b978-0-12-823811-0.00009-2

ANÁLISIS GENÓMICO EN LA IDENTIFICACIÓN DE LA SUSCEPTIBILIDAD DE CARIES DENTAL

Santiago-Jiménez, J. C., Godínez-Aguilar, R., Jiménez-Santiago, K. I., Ramírez-Damaso, G., & Alvarado-Castillo, F. D. L. (2023) · doi:10.22533/at.ed.4972303082

RESULTADOS PRELIMINARES EN LA EVALUACIÓN DE LA ACTIVIDAD QUIMIOTERAPÉUTICA DE BETA-SITOSTEROL EN UN MODELO DE OSTEOSARCOMA EN RATAS

Paniagua‐Pérez, R., y Bourland, R. E. F., Madrigal‐Bujaidar, E., Álvarez‐González, I., Monsalvo, V. M. A., Hernández, V. M. D., Martínez-Canseco, C. J., Bahena, R. P., Campillo, H. G., Hernández, L. C., et al. (2023) · doi:10.22533/at.ed.4972303083

ACTIVIDAD HEPATOPROTECTORA DE MIMOSA LACERATA EN CÉLULAS HEPG2

Moreno-Dimas, V., Vargas-Álvarez, D., Vences-Velázquez, G., & Alarcón‐Romero, L. D. C. (2023) · doi:10.22533/at.ed.4972303084

Principales temas de investigación en Ciencias Biológicas

de Freitas, D. R. J. (2023) · doi:10.22533/at.ed.497230308

DISEÑO Y OPTIMIZACIÓN DE LA PRODUCCIÓN DE UN ANTÍGENO DE FUSIÓN MEDIANTE INGENIERÍA DE LA TRADUCCIÓN PARA USO EN DIAGNÓSTICO DE LA TB

Herrera, A. H. A. (2023) · doi:10.22533/at.ed.4972303081

UNA REVISIÓN CONCISA DEL GÉNERO SARGASSUM C. AGARDH CON GRAN POTENCIAL INDUSTRIAL. EXPERIENCIAS EN COSTA RICA

Cabrera, R., Areces, A. J., Díaz‐Larrea, J., & Aviña, R. C. (2023) · doi:10.22533/at.ed.4972303085

Effects of Shift Work on Toxicology and Carcinogenesis

Zarbl, H. (2023) · Wiley eBooks · doi:10.1002/0471125474.tox142

Pollutome complexity determines the removal of recalcitrant pharmaceuticalsPreprint

Suleiman, M., Lay, N. L., Demaria, F., Kolvenbach, B. A., Cretoiu, M. S., Petchey, O. L., Jousset, A., & Corvini, P. F.-X. (2023) · bioRxiv (Cold Spring Harbor Laboratory) · doi:10.1101/2023.11.30.568980

Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reactionsPreprint

Wang, X., Xue, X., Chen, K., Sun, H., Liu, X., Liu, X., Li, S., Yan, J., Mubarak, M. S., Al‐Harrasi, A., et al. (2024) · Research Square · doi:10.21203/rs.3.rs-4741807/v1

Screening and design of PARP12 inhibitors from traditional Chinese medicine small molecules using computational modeling and simulation

Yang, X., Liu, B., Mehmood, A., & Li, D. (2024) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2024.2424941

Detailed Studies on the Methoxylation and Subsequent Dealkylation of N,N-Diethylbenzenesulfonamide Using a Tailor-Made Electrosynthetic Reactor

Várda, E. F., Gyűjtő, I., Ender, F., Csekő, R., Balogh, G. T., & Volk, B. (2024) · Molecules · doi:10.3390/molecules29235496

ROLE OF DETOXIFICATION ENZYME GENE POLYMORPHISM IN ANESTHESIOLOGY PRACTICE

Harkavenko, М. О., & Tarasenko, K. V. (2025) · Актуальні проблеми сучасної медицини Вісник Української медичної стоматологічної академії · doi:10.31718/2077-1096.25.2.292

Molecular Investigation of Cytochrome P-450 Enzymes InductorsPreprint

Gwaza, T., & Khlebnikov, А. I. (2025) · Research Square · doi:10.21203/rs.3.rs-6913872/v1

Evaluation of the genotoxicity/mutagenicity of levetiracetam, lamotrigine, and oxcarbazepine using in silico methods

Sarıaltın, S. Y., & Yalçın, C. Ö. (2025) · Journal of Research in Pharmacy · doi:10.12991/jrespharm.1734646

Identifying Human Cytochrome P450 Inhibitors Using Multimodal Data and Transformer Encoder

Shi, L., & Kang, Q. (2025) · Wireless and Optical Communications Conference · doi:10.1109/wocc63563.2025.11082207

Large-scale identification of PARP7 inhibitors via computational modeling and simulation

Yang, X., Liu, B., & Li, D. (2025) · New Journal of Chemistry · doi:10.1039/d5nj02053k

Analysis of the therapeutic potential of astragalin: insights into target interactions and mechanisms

Nguyen, H. D. (2025) · Xenobiotica · doi:10.1080/00498254.2025.2559962

Decoding the Influence of Gut Microbial Enzymes on Drug Metabolism: Insights and Strategies

Palanisamy, H., & Vidyalakshmi, S. (2025) · Biology Bulletin Reviews · doi:10.1134/s2079086425600419

Integrated proteomics and in-silico analysis unveil the alpha-cypermethrin detoxification mechanism in Graesiella Emersonii

Chanu, N., Mandal, M. K., Singh, S., Yadav, M. K., Singh, P. K., & Chaurasia, N. (2025) · Archives of Microbiology · doi:10.1007/s00203-025-04491-0

Additional file 1 of In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network

Huang, M., Lou, C., Wu, Z., Li, W., Lee, P. W., Tang, Y., & Liu, G. (2022) · Figshare · doi:10.6084/m9.figshare.20277938

Precision Biotransformation and Toxicity Assessment Of Herbicide Diquat Using Computational-Experimental SynergyPreprint

Ji, C., Yang, Z., Dai, Y., Zuo, S., Zhang, M., Shi, L., Zhou, W., Yan, L., Zhao, N., Qin, J., et al. (2025) · SSRN Electronic Journal · doi:10.2139/ssrn.5398963

Combining the novel all-human co-cultured hepatocytes system with physiologically based pharmacokinetic modeling to assess the translatability of cytochrome P450 and uridine 5′-diphospho-glucuronosyltransferase induction data

Pugliano, A., Ekiciler, A., Parrott, N. J., Annaert, P., Preiss, L. C., & Umehara, K. (2026) · Drug Metabolism and Disposition · doi:10.1016/j.dmd.2026.100247

Benchmarking In Silico Metabolite Prediction Tools against Human Radiolabeled ADME Data for Small-Molecule Drugs

Gao, L., Yan, S., Feng, K., Liu, H., Zhang, Z., & Diao, X. (2026) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5c03045 · Cited by 2

Z-Drugs in the Environment: A Review

Topolewska, A., Zahorska, A., Łakocka, A., & Kumirska, J. (2026) · Molecules · doi:10.3390/molecules31060974

Liver-on-a-Chip: Searching for a Balance Between Biomimetics and Functionality

Murashko, A. V., Golubchikov, D. O., Smirnova, O. A., Oleynichenko, K., Nesterova, A., Vosough, M., Svistunov, A., Shpichka, A. I., & Timashev, P. (2026) · Biosensors · doi:10.3390/bios16040191

Hydroxylation et halogénation directe et sélective des composés azotés en milieu superacide

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Development of a lung-liver in vitro coculture model for the risk assessment of inhaled xenobiotics

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Predicting enzyme-compound associations for enzyme-catalysed reactions

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Precision biotransformation and toxicity assessment of herbicide diquat using computational-experimental synergy

Ji, C., Yang, Z., Dai, Y., Zuo, S., Zhang, M., Shi, L., Zhou, W., Yan, L., Zhao, N., Qin, J., et al. (2026) · Environmental Chemistry and Ecotoxicology · doi:10.1016/j.enceco.2026.04.015

An integrated multi-technique strategy for in vitro metabolite identification and profiling of gymnodimine A using LC-HRMS/MS

Chen, J., Liu, S., Liang, S., Zhong, M., Li, J., Li, L., Peng, Y., Qu, L.-B., Zhang, Y., Huang, W., et al. (2026) · Journal of Pharmaceutical and Biomedical Analysis · doi:10.1016/j.jpba.2026.117603

Contrastive Learning for Metabolite-Aware Oral Drug Design

He, H., Zhang, M., Yang, X., He, S., Shi, X., Hu, F., Liu, C., Zhang, X., Chen, N., Zhu, X., et al. (2026) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.6c02126 · Cited by 2

Synthesis and biological activities of curcumin-pyrrole hybrids

Mari, G., Crescentini, L. D., Petra, C. D., Favi, G., Mantellini, F., Kalfagianni, C. M., Katsamakas, S., & Hadjipavlou-Litina, D. (2026) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2026.119415

BindingDB Entry 50040621: Pharmacokinetic benefits of 3,4-dimethoxy substitution of a phenyl ring and design of isosteres yielding orally available cathepsin K inhibitors.

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Chapter 32. Mechanistic Aspects of Xenobiotic Metabolism as Related to Drug Design

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Xenobiotic Metabolising Enzymes: Impact on Pathologic Conditions, Drug Interactions and Drug Design

Rekka, E. A., Kourounakis, P. N., & Pantelidou, M. (2019) · Current Topics in Medicinal Chemistry · doi:10.2174/1568026619666190129122727 · Cited by 26

CYP 450 Enzymes in Drug Discovery and Development: An Overview

Xu, L. S., Das, B., & Prakash, C. (2012) · Encyclopedia of Drug Metabolism and Interactions · doi:10.1002/9780470921920.edm117 · Cited by 7

Chapter 12 Cytochrome p450 (cyp) and udp-glucuronosyltransferase (ugt) enzymes: role in drug metabolism, polymorphism, and identification of their involvement in drug metabolism

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Role of drug-metabolizing enzymes in biotransformation of drugs

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