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In Silico Prediction of Drug–Drug Interactions Mediated by Cytochrome P450 Isoforms
2021
Pharmaceutics
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induction of the most important drug-metabolizing cytochrome P450 isoforms. ...
The SAR models created are publicly available as a web resource and provide predictions of DDIs mediated by the most important cytochromes P450. ...
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/pharmaceutics13040538
pmid:33924315
fatcat:e3sm5nnhozfm7mu6bjeo4vs5fa
Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis
2021
Evidence-Based Complementary and Alternative Medicine
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Emergence of antibiotic-resistant Mycobacterium tuberculosis (M. tuberculosis) restricts the availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity and mortality ...
of the disease worldwide. ...
Acknowledgments MK, JMA, and SKM would like to thank the management of PMCHRI for providing the necessary facilities to carry out this research work. ...
doi:10.1155/2021/6140378
pmid:34938343
pmcid:PMC8687812
fatcat:x2un2hsg4nglpnjb5pah4j55lq
Exploring the Chemical Space of Cytochrome P450 Inhibitors using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models
2019
Computation
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The cytochrome P450s (CYPs) play a central role in the metabolism of various endogenous and exogenous compounds including drugs. ...
Therefore, insights into the underlying mechanism of CYP450 inhibition and the estimation of overall CYP inhibitor properties might serve as valuable tools during the early phases of drug discovery. ...
Conflicts of Interest: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. ...
doi:10.3390/computation7020026
fatcat:gjpz3n2c7vbmhdu7ssitmlkaaq
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
2019
Chemical Biology and Drug Design
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In this review, we present important, recent developments in the computational prediction of cytochrome P450 (CYP) metabolism in the context of drug discovery. ...
We discuss in silico models for the various aspects of CYP metabolism prediction, including CYP substrate and inhibitor predictors, site of metabolism predictors (i.e., metabolically labile sites within ...
., 2015) is another web service that predicts inhibitors and noninhibitors of the same major CYPs based on the same data. ...
doi:10.1111/cbdd.13445
pmid:30471192
fatcat:n63v527reffeblghwdh5v4v4my
Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug–Drug Interactions
2012
Journal of Medicinal Chemistry
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We then used MTA to predict the effects of a subset of inhibitors on atorvastatin uptake in vivo. Using a data set of 225 drug-like compounds, 91 OATP inhibitors were identified. ...
Here, we developed in vitro and in silico models for identification and prediction of specific and general inhibitors of OATP1B1, OATP1B3, and OATP2B1. ...
The bars represent the percentage of correctly classified inhibitors (black) and noninhibitors (gray). ...
doi:10.1021/jm300212s
pmid:22541068
pmcid:PMC3361267
fatcat:vwcyjori75hitgnrsxemchtka4
Artificial neural network cascade identifies multi-P450 inhibitors in natural compounds
2015
PeerJ
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Experimental data reportingin vitroinhibition of five P450 isoforms (CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4) were obtained for 8,148 compounds from the Cytochrome P450 Inhibitors Database (CPID). ...
Using our NNC model, 22.2% of the approximately 160,000 natural compounds in TCM Database@Taiwan were identified as potential multi-P450 inhibitors. ...
MATERIALS AND METHODS
Acquisition of in vitro data and chemical re-sorting The dataset of experimentally validated P450 inhibitors and non-inhibitors was downloaded from the LMMD Cytochrome P450 Inhibitors ...
doi:10.7717/peerj.1524
pmid:26719820
pmcid:PMC4696407
fatcat:6i3bgalpjzerbdiw7bviaeiy2a
In silico approach for the discovery of new PPARγ modulators among plant-derived polyphenols
2015
Drug Design, Development and Therapy
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Full agonists of synthetic thiazolidinediones (TZDs) have been therapeutically used in clinical practice to treat type 2 diabetes for many years. ...
Additionally, most of the selected compounds have favorable druggability and good ADMET properties. ...
Classification of cytochrome P450 inhibitors and noninhibitors using combined classifiers. Anzenbacher P, Anzenbacherova E. Cytochromes P450 and metabolism of xenobiotics. ...
doaj:4ecb7f4cde774b5eb329de314186c723
fatcat:kiaf64n2xbbqvegve3jjc64pyy
A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
2013
PLoS ONE
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Citation: Lapins M, Worachartcheewan A, Spjuth O, Georgiev V, Prachayasittikul V, et al. (2013) A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms. ...
The entire training dataset contained 63 391 interactions and the best PCM model was obtained using signature descriptors of height 1, 2 and 3 and inducing the model with a support vector machine. ...
CYP isoform-inhibitor combinations were assigned the category membership +1, and CYP isoform-noninhibitor combinations were assigned the category membership 21. ...
doi:10.1371/journal.pone.0066566
pmid:23799117
pmcid:PMC3684587
fatcat:rnxqtv42kjestgru5pyv3kv72u
MACHINE LEARNING APPROACHES TO IDENTIFY POTENTIAL DNA Gyr B INHIBITORS FOR MYCOBACTERIUM TUBERCULOSIS
2021
International Journal of Biology Pharmacy and Allied Sciences
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We developed four supervised classification models (SMO, Random Forest, Naive Bayes, and MLR) using Weka to classify the molecules as actives and inactives and four regression models to predict the inhibitory ...
This attracts us to build classifiers for virtual high-throughput screening and to select molecules from large libraries for further analysis. ...
1
Cytochrome P450 is an enzyme responsible for the metabolism of the drug in a biological system and its clearance from the body. ...
doi:10.31032/ijbpas/2021/10.12.5774
fatcat:mdaggu45e5ga3owov7spe72t74
Tamoxifen and CYP2D6: A Contradiction of Data
2012
The Oncologist
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Bioconversion of tamoxifen to endoxifen, its most abundant active metabolite, is primarily dependent on the activity of cytochrome P450 2D6 (CYP2D6), which is highly polymorphic. ...
Comparison of these factors between the positive and negative studies suggests that tamoxifen combination therapy, genotyping comprehensiveness, and CYP2D6 inhibitor coadministration may account for some ...
The metabolism of tamoxifen to endoxifen is heavily dependent on cytochrome P450 2D6 activity. ...
doi:10.1634/theoncologist.2011-0418
pmid:22531359
pmcid:PMC3360902
fatcat:2p5t6vusbfhcrcgwuc6rrrp2gy
Machine Learning Method To Screen Inhibitors of Virulent Transcription Regulator of Salmonella Typhi
2018
International Journal of Advanced Computer Science and Applications
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In this study, bagging and gradient boosting based ML algorithm was used to build a predictive classification model to perform virtual HTS of active inhibitors of the PhoP regulon of Salmonella enterica ...
The eXtreme Gradient Boosting (XGBoost) based classification model was comparatively accurate and sensitive in classifying active drug-like inhibitors of PhoP regulon of Salmonella enterica serotype typhi ...
Omar Barukab of the Faculty of Computing and Information Technology Rabigh (FCITR) of King Abdulaziz University, Jeddah for providing the computational facility to perform current experiments. ...
doi:10.14569/ijacsa.2018.090235
fatcat:gthgj5t3qfcxnnofg4duyuyxae
Structure-Based Drug Design for Cytochrome P450 Family 1 Inhibitors
2018
Bioinorganic Chemistry and Applications
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The superfamily of cytochromes P450 consists of families and subfamilies which are characterized by a specific structure and substrate specificity. ...
Cytochromes P450 family 1 (CYP1s) play a distinctive role in the metabolism of drugs and chemical procarcinogens. ...
Substrates and Inhibitors of CYP1s A classification of inhibitors and noninhibitors of CYPs is particularly important in relation to drug design and the prediction of drug-drug interactions. ...
doi:10.1155/2018/3924608
pmid:30147715
pmcid:PMC6083639
fatcat:5hdcm4kyo5bd5aqqdhkjy3hpgi
Applications of Support Vector Machines in Chemistry
[chapter]
2007
Reviews in computational chemistry
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and Gü nther for the discrimination of kinase inhibitors from noninhibitors. 85 Yap and Chen compared two jury SVM procedures for classifying inhibitors and substrates of cytochromes P450 3A4, 2D6 and ...
Yap and Chen developed a jury SVM method for the classification of inhibitors and substrates of cytochromes P450 3A4 (CYP3A4, 241 inhibitors and 368 substrates), 2D6 (CYP2D6, 180 inhibitors and 198 substrates ...
doi:10.1002/9780470116449.ch6
fatcat:aumcn53nvfhhhocxvav32rhwzm
Modeling Chemical Interaction Profiles: I. Spectral Data-Activity Relationship and Structure-Activity Relationship Models for Inhibitors and Non-inhibitors of Cytochrome P450 CYP3A4 and CYP2D6 Isozymes
2012
Molecules
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In the present work, spectral data-activity relationship (SDAR) and structure-activity relationship (SAR) approaches were used to develop machine-learning classifiers of inhibitors and non-inhibitors of ...
Many of these chemicals--drugs, pesticides, and environmental pollutants--interact at the level of metabolic biotransformations mediated by cytochrome P450 (CYP) enzymes. ...
and Disease Registry, or those of the U.S. ...
doi:10.3390/molecules17033383
pmid:22421792
pmcid:PMC6268752
fatcat:dsrnpaqiafavlejw5kzk5ytuha
A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
2011
Journal of Medicinal Chemistry
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In addition, inhibitors of Pgp can be used to overcome multidrug resistance. Given this dual-purpose, reliable in silico procedures to predict Pgp inhibition are of great interest. ...
High accuracy was demonstrated internally, with two different validation sets, and moreover using a number of molecules, for which Pgp inhibition was not experimentally available but was evaluated 'inhouse ...
Both methods contributed to the prediction of Pgp inhibitors, however Volsurf+ was more selective in classifying compounds as noninhibitors. ...
doi:10.1021/jm101421d
pmid:21341745
pmcid:PMC3069647
fatcat:rxnqyl5fqvf2dailtxhptgbmvy
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