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Article: Engaging Students in Pharmacogenetics: Patient Case Studies Using the PharmGKB Website.

Mosquera, Andrea M / Aleksunes, Lauren M

CourseSource

2021 Volume 10

Abstract: Cytochrome P450 (CYP) enzymes are important regulators of drug efficacy and toxicity. Genetic variation ... ...

Abstract	Cytochrome P450 (CYP) enzymes are important regulators of drug efficacy and toxicity. Genetic variation in
Language	English
Publishing date	2021-05-19
Publishing country	United States
Document type	Journal Article
ISSN	2332-6530
ISSN	2332-6530
DOI	10.24918/cs.2023.10
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Article ; Online: Hybrid non-animal modeling: A mechanistic approach to predict chemical hepatotoxicity.

Chung, Elena / Wen, Xia / Jia, Xuelian / Ciallella, Heather L / Aleksunes, Lauren M / Zhu, Hao

Journal of hazardous materials

2024 Volume 471, Page(s) 134297

Abstract: Developing mechanistic non-animal testing methods based on the adverse outcome pathway (AOP) framework must incorporate molecular and cellular key events associated with target toxicity. Using data from an in vitro assay and chemical structures, we aimed ...

Abstract	Developing mechanistic non-animal testing methods based on the adverse outcome pathway (AOP) framework must incorporate molecular and cellular key events associated with target toxicity. Using data from an in vitro assay and chemical structures, we aimed to create a hybrid model to predict hepatotoxicants. We first curated a reference dataset of 869 compounds for hepatotoxicity modeling. Then, we profiled them against PubChem for existing in vitro toxicity data. Of the 2560 resulting assays, we selected the mitochondrial membrane potential (MMP) assay, a high-throughput screening (HTS) tool that can test chemical disruptors for mitochondrial function. Machine learning was applied to develop quantitative structure-activity relationship (QSAR) models with 2536 compounds tested in the MMP assay for screening new compounds. The MMP assay results, including QSAR model outputs, yielded hepatotoxicity predictions for reference set compounds with a Correct Classification Ratio (CCR) of 0.59. The predictivity improved by including 37 structural alerts (CCR = 0.8). We validated our model by testing 37 reference set compounds in human HepG2 hepatoma cells, and reliably predicting them for hepatotoxicity (CCR = 0.79). This study introduces a novel AOP modeling strategy that combines public HTS data, computational modeling, and experimental testing to predict chemical hepatotoxicity.
MeSH term(s)	Quantitative Structure-Activity Relationship ; Humans ; Membrane Potential, Mitochondrial/drug effects ; Machine Learning ; Chemical and Drug Induced Liver Injury ; Animal Testing Alternatives ; Toxicity Tests ; High-Throughput Screening Assays ; Liver/drug effects ; Hep G2 Cells
Language	English
Publishing date	2024-04-12
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2024.134297
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Article ; Online: Regulation of Placental Efflux Transporters during Pregnancy Complications.

Kozlosky, Danielle / Barrett, Emily / Aleksunes, Lauren M

Drug metabolism and disposition: the biological fate of chemicals

2022 Volume 50, Issue 10, Page(s) 1364–1375

Abstract: The placenta is essential for regulating the exchange of solutes between the maternal and fetal circulations. As a result, the placenta offers support and protection to the developing fetus by delivering crucial nutrients and removing waste and ... ...

Abstract	The placenta is essential for regulating the exchange of solutes between the maternal and fetal circulations. As a result, the placenta offers support and protection to the developing fetus by delivering crucial nutrients and removing waste and xenobiotics. ATP-binding cassette transporters, including multidrug resistance protein 1, multidrug resistance-associated proteins, and breast cancer resistance protein, remove chemicals through active efflux and are considered the primary transporters within the placental barrier. Altered transporter expression at the barrier could result in fetal exposure to chemicals and/or accumulation of xenobiotics within trophoblasts. Emerging data demonstrate that expression of these transporters is changed in women with pregnancy complications, suggesting potentially compromised integrity of placental barrier function. The purpose of this review is to summarize the regulation of placental efflux transporters during medical complications of pregnancy, including 1) placental inflammation/infection and chorioamnionitis, 2) hypertensive disorders of pregnancy, 3) metabolic disorders including gestational diabetes and obesity, and 4) fetal growth restriction/altered fetal size for gestational age. For each disorder, we review the basic pathophysiology and consider impacts on the expression and function of placental efflux transporters. Mechanisms of transporter dysregulation and implications for fetal drug and toxicant exposure are discussed. Understanding how transporters are up- or downregulated during pathology is important in assessing possible exposures of the fetus to potentially harmful chemicals in the environment as well as the disposition of novel therapeutics intended to treat placental and fetal diseases. SIGNIFICANCE STATEMENT: Diseases of pregnancy are associated with reduced expression of placental barrier transporters that may impact fetal pharmacotherapy and exposure to dietary and environmental toxicants.
MeSH term(s)	ATP Binding Cassette Transporter, Subfamily B, Member 1/metabolism ; ATP Binding Cassette Transporter, Subfamily G, Member 2/metabolism ; ATP-Binding Cassette Transporters/metabolism ; Female ; Humans ; Membrane Transport Proteins/metabolism ; Multidrug Resistance-Associated Proteins/metabolism ; Neoplasm Proteins/metabolism ; Placenta/metabolism ; Pregnancy ; Pregnancy Complications ; Xenobiotics/metabolism
Chemical Substances	ATP Binding Cassette Transporter, Subfamily B, Member 1 ; ATP Binding Cassette Transporter, Subfamily G, Member 2 ; ATP-Binding Cassette Transporters ; Membrane Transport Proteins ; Multidrug Resistance-Associated Proteins ; Neoplasm Proteins ; Xenobiotics
Language	English
Publishing date	2022-01-06
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	186795-7
ISSN	1521-009X ; 0090-9556
ISSN (online)	1521-009X
ISSN	0090-9556
DOI	10.1124/dmd.121.000449
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Article ; Online: Transcription factor-mediated regulation of the BCRP/

Gorczyca, Ludwik / Aleksunes, Lauren M

Expert opinion on drug metabolism & toxicology

2020 Volume 16, Issue 3, Page(s) 239–253

Abstract: ... ...

Abstract	Introduction
MeSH term(s)	ATP Binding Cassette Transporter, Subfamily G, Member 2/genetics ; ATP Binding Cassette Transporter, Subfamily G, Member 2/metabolism ; Animals ; Breast Neoplasms/genetics ; Breast Neoplasms/metabolism ; Female ; Humans ; Neoplasm Proteins/genetics ; Neoplasm Proteins/metabolism ; Placenta/drug effects ; Placenta/metabolism ; Pregnancy ; Species Specificity ; Tissue Distribution/drug effects ; Tissue Distribution/physiology ; Transcription Factors/genetics ; Transcription Factors/metabolism ; Xenobiotics/adverse effects ; Xenobiotics/metabolism
Chemical Substances	ABCG2 protein, human ; ATP Binding Cassette Transporter, Subfamily G, Member 2 ; Neoplasm Proteins ; Transcription Factors ; Xenobiotics
Language	English
Publishing date	2020-03-14
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	2214462-6
ISSN	1744-7607 ; 1742-5255
ISSN (online)	1744-7607
ISSN	1742-5255
DOI	10.1080/17425255.2020.1732348
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Zs.A 6264: Show issues

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Article ; Online: Integrating Concentration-Dependent Toxicity Data and Toxicokinetics To Inform Hepatotoxicity Response Pathways.

Russo, Daniel P / Aleksunes, Lauren M / Goyak, Katy / Qian, Hua / Zhu, Hao

Environmental science & technology

2023 Volume 57, Issue 33, Page(s) 12291–12301

Abstract: Failure of animal models to predict hepatotoxicity in humans has created a push to develop biological pathway-based alternatives, such as those that use in vitro assays. Public screening programs (e.g., ToxCast/Tox21 programs) have tested thousands of ... ...

Abstract	Failure of animal models to predict hepatotoxicity in humans has created a push to develop biological pathway-based alternatives, such as those that use in vitro assays. Public screening programs (e.g., ToxCast/Tox21 programs) have tested thousands of chemicals using in vitro high-throughput screening (HTS) assays. Developing pathway-based models for simple biological pathways, such as endocrine disruption, has proven successful, but development remains a challenge for complex toxicities like hepatotoxicity, due to the many biological events involved. To this goal, we aimed to develop a computational strategy for developing pathway-based models for complex toxicities. Using a database of 2171 chemicals with human hepatotoxicity classifications, we identified 157 out of 1600+ ToxCast/Tox21 HTS assays to be associated with human hepatotoxicity. Then, a computational framework was used to group these assays by biological target or mechanisms into 52 key event (KE) models of hepatotoxicity. KE model output is a KE score summarizing chemical potency against a hepatotoxicity-relevant biological target or mechanism. Grouping hepatotoxic chemicals based on the chemical structure revealed chemical classes with high KE scores plausibly informing their hepatotoxicity mechanisms. Using KE scores and supervised learning to predict in vivo hepatotoxicity, including toxicokinetic information, improved the predictive performance. This new approach can be a universal computational toxicology strategy for various chemical toxicity evaluations.
MeSH term(s)	Animals ; Humans ; Toxicokinetics ; High-Throughput Screening Assays ; Databases, Factual ; Biological Assay ; Chemical and Drug Induced Liver Injury
Language	English
Publishing date	2023-08-11
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, U.S. Gov't, Non-P.H.S.
ISSN	1520-5851
ISSN (online)	1520-5851
DOI	10.1021/acs.est.3c02792
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Article ; Online: Extravillous trophoblast migration and invasion: Impact of environmental chemicals and pharmaceuticals.

Meakin, Cassandra / Barrett, Emily S / Aleksunes, Lauren M

Reproductive toxicology (Elmsford, N.Y.)

2021 Volume 107, Page(s) 60–68

Abstract: During pregnancy, the migration and invasion of extravillous trophoblasts (EVTs) into the maternal uterus is essential for proper development of the placenta and fetus. During the first trimester, EVTs engraft and remodel maternal spiral arteries ... ...

Abstract	During pregnancy, the migration and invasion of extravillous trophoblasts (EVTs) into the maternal uterus is essential for proper development of the placenta and fetus. During the first trimester, EVTs engraft and remodel maternal spiral arteries allowing for efficient blood flow and the transfer of essential nutrients and oxygen to the fetus. Aberrant migration of EVTs leading to either shallow or deep invasion into the uterus has been implicated in a number of gestational pathologies including preeclampsia, fetal growth restriction, and placenta accreta spectrum. The migration and invasion of EVTs is well-coordinated to ensure proper placentation. However, recent data point to the ability of xenobiotics to disrupt EVT migration. These xenobiotics include heavy metals, endocrine disrupting chemicals, and organic contaminants and have often been associated with adverse pregnancy outcomes. In most instances, xenobiotics appear to reduce EVT migration; however, there are select examples of enhanced motility after chemical exposure. In this review, we provide an overview of the 1) current experimental approaches used to evaluate EVT migration and invasion in vitro, 2) ability of environmental chemicals and pharmaceuticals to enhance or retard EVT motility, and 3) signaling pathways responsible for altered EVT migration that are sensitive to disruption by xenobiotics.
MeSH term(s)	Animals ; Cell Movement/drug effects ; Drug-Related Side Effects and Adverse Reactions ; Environmental Pollutants/toxicity ; Humans ; Trophoblasts/drug effects ; Trophoblasts/physiology ; Xenobiotics/toxicity
Chemical Substances	Environmental Pollutants ; Xenobiotics
Language	English
Publishing date	2021-11-25
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Review
ZDB-ID	639342-1
ISSN	1873-1708 ; 0890-6238
ISSN (online)	1873-1708
ISSN	0890-6238
DOI	10.1016/j.reprotox.2021.11.008
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Zs.A 2316: Show issues

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Article ; Online: High-throughput screening of toxicants that modulate extravillous trophoblast migration.

Meakin, Cassandra / Kim, Christine / Lampert, Thomas / Aleksunes, Lauren M

Toxicology letters

2022 Volume 375, Page(s) 1–7

Abstract: Migration and subsequent invasion of extravillous trophoblasts into the uterus is essential for proper formation of the placenta. Disruption of these processes may result in poor pregnancy outcomes including preeclampsia, placenta accreta, fetal growth ... ...

Abstract	Migration and subsequent invasion of extravillous trophoblasts into the uterus is essential for proper formation of the placenta. Disruption of these processes may result in poor pregnancy outcomes including preeclampsia, placenta accreta, fetal growth restriction, or fetal death. Currently, there are several methods for quantifying cell migration and invasion in vitro, each with limitations. Therefore, we developed a novel, high-throughput method to screen chemicals for their ability to alter human trophoblast migration. Human HTR8/SVneo trophoblast cells were cultured in Oris™ cell migration plates containing stopper barriers. After EVT cells attached and chemicals were added to media, stoppers were removed thereby creating a cell-free detection zone for migration. Entry of trophoblasts into this zone was monitored through imaging every 6 h and used to calculate a relative cell density. Chemicals known to increase (epidermal growth factor) and decrease (pertussis toxin and cadmium) trophoblast migration were used to validate this in vitro method. Next, a panel of environmental chemicals including bisphenols, mycoestrogens, and flame retardants, were screened for their ability to alter trophoblast invasion. In conclusion, a real-time method to track extravillous trophoblast migration offers potential for screening contaminants as placental toxicants.
MeSH term(s)	Pregnancy ; Female ; Humans ; Placenta/metabolism ; Trophoblasts ; Cell Line ; High-Throughput Screening Assays ; Cell Movement
Language	English
Publishing date	2022-12-16
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	433788-8
ISSN	1879-3169 ; 0378-4274
ISSN (online)	1879-3169
ISSN	0378-4274
DOI	10.1016/j.toxlet.2022.12.004
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Zs.A 1367: Show issues

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Article ; Online: Regulation of renal calbindin expression during cisplatin-induced kidney injury.

George, Blessy / Szilagyi, John T / Joy, Melanie S / Aleksunes, Lauren M

Journal of biochemical and molecular toxicology

2022 Volume 36, Issue 7, Page(s) e23068

Abstract: Since the discovery of calbindin release into the urine during renal injury, there has been growing interest in the utility of this protein as a biomarker of nephrotoxicity. However, little is known about the intrarenal regulation of the release and ... ...

Abstract	Since the discovery of calbindin release into the urine during renal injury, there has been growing interest in the utility of this protein as a biomarker of nephrotoxicity. However, little is known about the intrarenal regulation of the release and expression of this calcium-regulating protein during kidney injury. We sought to characterize the time-dependent expression and excretion of the protein calbindin in the distal tubule in comparison to kidney injury molecule-1 (Kim-1), a protein in the proximal tubule, in mice treated with cisplatin. Urine, blood, and kidneys were collected from male C57BL/6 mice treated with vehicle or cisplatin (20 mg/kg ip). Urinary concentrations of calbindin and Kim-1 were elevated by 11.6-fold and 2.5-fold, respectively, within 2 days after cisplatin. Circulating creatinine and blood urea nitrogen levels increased in cisplatin-treated mice by 3 days, confirming the development of acute kidney injury. Time-dependent decreases in intrarenal calbindin protein were observed on Days 3 and 4 and a 200-fold upregulation of calbindin (CALB1) and KIM-1 messenger RNAs (mRNAs) was observed on Day 3. These data suggest that early loss of calbindin protein into the urine along with declines in renal calbindin levels initiates a compensatory induction of mRNA expression at later time points (Days 3 and 4). Understanding the regulation of calbindin during cisplatin nephrotoxicity further enhances its utility as a potential urinary biomarker of kidney damage. The results of the current study support the combined use of a proximal (Kim-1) and distal tubule (calbindin) marker to phenotype acute kidney injury secondary to cisplatin administration.
MeSH term(s)	Acute Kidney Injury/chemically induced ; Acute Kidney Injury/metabolism ; Animals ; Antineoplastic Agents/adverse effects ; Biomarkers/metabolism ; Calbindins/metabolism ; Cisplatin/toxicity ; Kidney/metabolism ; Male ; Mice ; Mice, Inbred C57BL
Chemical Substances	Antineoplastic Agents ; Biomarkers ; Calbindins ; Cisplatin (Q20Q21Q62J)
Language	English
Publishing date	2022-04-10
Publishing country	United States
Document type	Journal Article
ZDB-ID	1410020-4
ISSN	1099-0461 ; 1095-6670
ISSN (online)	1099-0461
ISSN	1095-6670
DOI	10.1002/jbt.23068
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Zs.A 2201: Show issues

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Article: Mechanism-driven Modeling of Chemical Hepatotoxicity Using Structural Alerts and an In Vitro Screening Assay

Jia, Xuelian / Wen, Xia / Russo, Daniel P. / Aleksunes, Lauren M. / Zhu, Hao

Journal of hazardous materials. 2022 May 17,

2022

Abstract: Traditional experimental approaches to evaluate hepatotoxicity are expensive and time-consuming. As an advanced framework of risk assessment, adverse outcome pathways (AOPs) describe the sequence of molecular and cellular events underlying chemical ... ...

Abstract	Traditional experimental approaches to evaluate hepatotoxicity are expensive and time-consuming. As an advanced framework of risk assessment, adverse outcome pathways (AOPs) describe the sequence of molecular and cellular events underlying chemical toxicities. We aimed to develop an AOP that can be used to predict hepatotoxicity by leveraging computational modeling and in vitro assays. We curated 869 compounds with known hepatotoxicity classifications as a modeling set and extracted assay data from PubChem. The antioxidant response element (ARE) assay, which quantifies transcriptional responses to oxidative stress, showed high correlation to hepatotoxicity (PPV=0.82). Next, we developed quantitative structure-activity relationship (QSAR) models to predict ARE activation for compounds lacking testing results. Potential toxicity alerts were identified and used to construct a mechanistic hepatotoxicity model. For experimental validation, 16 compounds in the modeling set and 12 new compounds were selected and tested using an in-house ARE-Luciferase assay in HepG2-C8 cells. The mechanistic model showed good hepatotoxicity predictivity (accuracy = 0.82) for these compounds. Potential false positive hepatotoxicity predictions by only using ARE results can be corrected by incorporating structural alerts and vice versa. This mechanistic model illustrates a potential toxicity pathway for hepatotoxicity, and this strategy can be expanded to develop predictive models for other complex toxicities.
Keywords	antioxidant activity ; hepatotoxicity ; mechanistic models ; oxidative stress ; quantitative structure-activity relationships ; transcription (genetics)
Language	English
Dates of publication	2022-0517
Publishing place	Elsevier B.V.
Document type	Article
Note	Pre-press version
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2022.129193
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Epigenetic Regulation of Multidrug Resistance Protein 1 and Breast Cancer Resistance Protein Transporters by Histone Deacetylase Inhibition.

You, Dahea / Richardson, Jason R / Aleksunes, Lauren M

Drug metabolism and disposition: the biological fate of chemicals

2020 Volume 48, Issue 6, Page(s) 459–480

Abstract: Multidrug resistance protein 1 (MDR1, ...

Abstract	Multidrug resistance protein 1 (MDR1,
MeSH term(s)	ATP Binding Cassette Transporter, Subfamily B/genetics ; ATP Binding Cassette Transporter, Subfamily G, Member 2/genetics ; Acetylation/drug effects ; Animals ; Drug Resistance/drug effects ; Drug Resistance/genetics ; Epigenesis, Genetic/drug effects ; Histone Deacetylase Inhibitors/pharmacology ; Histone Deacetylases/metabolism ; Histones/metabolism ; Humans ; Models, Animal ; Neoplasm Proteins/genetics
Chemical Substances	ABCB1 protein, human ; ABCG2 protein, human ; ATP Binding Cassette Transporter, Subfamily B ; ATP Binding Cassette Transporter, Subfamily G, Member 2 ; Histone Deacetylase Inhibitors ; Histones ; Neoplasm Proteins ; Histone Deacetylases (EC 3.5.1.98)
Language	English
Publishing date	2020-03-19
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Review
ZDB-ID	186795-7
ISSN	1521-009X ; 0090-9556
ISSN (online)	1521-009X
ISSN	0090-9556
DOI	10.1124/dmd.119.089953
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