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Article ; Online: An Artificial Intelligence-Supported Medicinal Chemistry Project: An Example for Incorporating Artificial Intelligence Within the Pharmacy Curriculum.

Culp, Megan L / Mahmoud, Sara / Liu, Daniel / Haworth, Ian S

American journal of pharmaceutical education

2024 Volume 88, Issue 5, Page(s) 100696

Abstract: Objective: This study aims to integrate and use AI to teach core concepts in a medicinal chemistry course and to increase the familiarity of pharmacy students with AI in pharmacy practice and drug development. Artificial intelligence (AI) is a ... ...

Abstract	Objective: This study aims to integrate and use AI to teach core concepts in a medicinal chemistry course and to increase the familiarity of pharmacy students with AI in pharmacy practice and drug development. Artificial intelligence (AI) is a multidisciplinary science that aims to build software tools that mimic human intelligence. AI is revolutionizing pharmaceutical research and patient care. Hence, it is important to include AI in pharmacy education to prepare a competent workforce of pharmacists with skills in this area. Methods: AI principles were introduced in a required medicinal chemistry course for first-year pharmacy students. An AI software, KNIME, was used to examine structure-activity relationships for 5 drugs. Students completed a data sheet that required comprehension of molecular structures and drug-protein interactions. These data were then used to make predictions for molecules with novel substituents using AI. The familiarity of students with AI was surveyed before and after this activity. Results: There was an increase in the number of students indicating familiarity with use of AI in pharmacy (before vs after: 25.3% vs 74.5%). The introduction of AI stimulated interest in the course content (> 60% of students indicated increased interest in medicinal chemistry) without compromising the learning outcomes. Almost 70% of students agreed that more AI should be taught in the PharmD curriculum. Conclusion: This is a successful and transferable example of integrating AI in pharmacy education without changing the main learning objectives of a course. This approach is likely to stimulate student interest in AI applications in pharmacy.
MeSH term(s)	Education, Pharmacy/methods ; Artificial Intelligence ; Curriculum ; Humans ; Students, Pharmacy ; Chemistry, Pharmaceutical/education ; Structure-Activity Relationship ; Educational Measurement
Language	English
Publishing date	2024-04-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	603807-4
ISSN	1553-6467 ; 0002-9459
ISSN (online)	1553-6467
ISSN	0002-9459
DOI	10.1016/j.ajpe.2024.100696
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Article ; Online: Teaching of drug disposition using physiologically based pharmacokinetic modeling software: GastroPlus as an educational tool.

Morningstar-Kywi, Noam / Morris, Denise N / Romero, Rebecca M / Haworth, Ian S

Advances in physiology education

2023 Volume 47, Issue 4, Page(s) 718–725

Abstract: Physiologically based pharmacokinetic (PBPK) modeling requires an understanding of chemical, physiologic, and pharmacokinetic principles. Active learning with PBPK modeling software (GastroPlus) may be useful to teach these scientific principles while ... ...

Abstract	Physiologically based pharmacokinetic (PBPK) modeling requires an understanding of chemical, physiologic, and pharmacokinetic principles. Active learning with PBPK modeling software (GastroPlus) may be useful to teach these scientific principles while also teaching software operation. To examine this issue, a graduate-level course was designed using learning objectives in science, software use, and PBPK model application. These objectives were taught through hands-on PBPK modeling to answer clinically relevant questions. Students demonstrated proficient use of software, based on their responses to these questions, and showed an improved understanding of scientific principles on a pre- and post-course assessment. These outcomes support the effectiveness of simultaneous teaching of interdependent software and science.
MeSH term(s)	Humans ; Models, Biological ; Software ; Structure-Activity Relationship ; Problem-Based Learning
Language	English
Publishing date	2023-07-20
Publishing country	United States
Document type	Journal Article
ZDB-ID	1024917-5
ISSN	1522-1229 ; 1043-4046
ISSN (online)	1522-1229
ISSN	1043-4046
DOI	10.1152/advan.00051.2023
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Zs.A 5611: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (2.OG) ab Jg. 2022: Lesesaal (EG)
Uc I Zs.89: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular ab Jg. 2022: Lesesaal (EG)

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Article ; Online: Pharmacokinetic model of human exposure to ciprofloxacin through consumption of fish.

Kum, Oguz Kaan / Chan, Karen M / Morningstar-Kywi, Noam / MacKay, J Andrew / Haworth, Ian S

Environmental toxicology and pharmacology

2023 Volume 106, Page(s) 104359

Abstract: Fluoroquinolones are broad-spectrum antibiotics that accumulate in the environment. To assess human exposure through the food chain, we developed a pharmacokinetic model of fluoroquinolone accumulation in fish and a human pharmacokinetic model to predict ...

Abstract	Fluoroquinolones are broad-spectrum antibiotics that accumulate in the environment. To assess human exposure through the food chain, we developed a pharmacokinetic model of fluoroquinolone accumulation in fish and a human pharmacokinetic model to predict gastrointestinal concentrations of ciprofloxacin, a common fluoroquinolone, following consumption of fish. At 70 ng/L ciprofloxacin, the average in North American surface waters, the fish steady-state concentration was calculated to be 7.5 × 10
MeSH term(s)	Animals ; Humans ; Ciprofloxacin ; Escherichia coli ; Fluoroquinolones/toxicity ; Anti-Bacterial Agents/toxicity ; Dysbiosis ; Fishes
Chemical Substances	Ciprofloxacin (5E8K9I0O4U) ; Fluoroquinolones ; Anti-Bacterial Agents
Language	English
Publishing date	2023-12-30
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1318302-3
ISSN	1872-7077 ; 1382-6689
ISSN (online)	1872-7077
ISSN	1382-6689
DOI	10.1016/j.etap.2023.104359
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Zs.A 4490: Show issues

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Article ; Online: Integration of Clinical and Scientific Principles in the Teaching of Drug-Drug Interactions.

Kim, Rory E / Morningstar-Kywi, Noam / Haworth, Ian S

Medical science educator

2021 Volume 31, Issue 6, Page(s) 2169–2176

Abstract: Evaluation of drug-drug interactions (DDIs) is an integral part of pharmacy practice worldwide. An understanding of the scientific mechanisms behind and the clinical implications of DDIs is important for proper management of pharmacotherapy. Here, we ... ...

Abstract	Evaluation of drug-drug interactions (DDIs) is an integral part of pharmacy practice worldwide. An understanding of the scientific mechanisms behind and the clinical implications of DDIs is important for proper management of pharmacotherapy. Here, we describe an integrated approach to teaching both aspects of DDIs as a standalone module in diverse course settings. These include on-campus and online delivery to international and local audiences in small and large classes. We describe the scientific, clinical, and integrated learning objectives of the module, and we show how these can be achieved through group projects based on published DDI case reports.
Language	English
Publishing date	2021-09-10
Publishing country	United States
Document type	Journal Article
ISSN	2156-8650
ISSN (online)	2156-8650
DOI	10.1007/s40670-021-01395-8
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Article ; Online: Ligand-specific pharmacogenetic effects of nonsynonymous mutations.

Morningstar-Kywi, Noam / Haworth, Ian S / Mosley, Scott A

Pharmacogenetics and genomics

2020 Volume 31, Issue 4, Page(s) 75–82

Abstract: In pharmacogenomics, variable receptor phenotypes, resulting from genetic polymorphisms, are often described as a change in protein function or regulation observed upon exposure to a drug. However, in some instances, phenotypes are defined using a class ... ...

Abstract	In pharmacogenomics, variable receptor phenotypes, resulting from genetic polymorphisms, are often described as a change in protein function or regulation observed upon exposure to a drug. However, in some instances, phenotypes are defined using a class of medications rather than individual drugs. This paradigm assumes that a variation associated with a drug response phenotype will retain the magnitude and direction of the effect for other drugs with the same mechanism of action. However, nonsynonymous polymorphisms may have ligand-specific effects. The purpose of this study was to investigate the potential for point mutations to asymmetrically affect the binding of different drugs to a common target. Ligand binding data from site-directed mutagenesis studies on five G-protein coupled receptors (beta-1 and -2 adrenergic, dopamine D2, angiotensin II and mu-opioid receptor) were collected and analyzed. Binding data from 81 studies for 253 ligands with 447 mutant proteins, including 10 naturally occurring human variants, were analyzed, yielding 1989 mutation-ligand pairs. Fold change in binding affinity for mutant proteins, relative to the wild-type, for different drugs was examined for ligand-specific effects, with a fold-change difference of one or more orders of magnitude between agents considered significant. Of the mutations examined, 49% were associated with ligand-specific effects. One human variant (T164I, beta-2 adrenergic receptor) showed ligand-specific effects for antiasthmatic agents. These results indicate that ligand-specific changes in binding are a possible consequence of missense mutations. This implies that caution needs to be exercised when grouping drugs together during design or interpretation of genotype-phenotype association studies.
MeSH term(s)	Angiotensin Receptor Antagonists/pharmacology ; Genetic Association Studies ; Humans ; Ligands ; Mutagenesis, Site-Directed ; Pharmacogenomic Testing ; Polymorphism, Genetic/genetics ; Receptors, Adrenergic, beta-1/genetics ; Receptors, Adrenergic, beta-2/genetics ; Receptors, Angiotensin/genetics ; Receptors, Dopamine D2/genetics ; Receptors, G-Protein-Coupled/antagonists & inhibitors ; Receptors, G-Protein-Coupled/genetics ; Receptors, Opioid, mu/antagonists & inhibitors ; Receptors, Opioid, mu/genetics ; Signal Transduction/drug effects ; Silent Mutation/genetics
Chemical Substances	Angiotensin Receptor Antagonists ; Ligands ; OPRM1 protein, human ; Receptors, Adrenergic, beta-1 ; Receptors, Adrenergic, beta-2 ; Receptors, Angiotensin ; Receptors, Dopamine D2 ; Receptors, G-Protein-Coupled ; Receptors, Opioid, mu
Language	English
Publishing date	2020-12-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	2175826-8
ISSN	1744-6880 ; 0960-314X ; 1744-6872
ISSN (online)	1744-6880
ISSN	0960-314X ; 1744-6872
DOI	10.1097/FPC.0000000000000424
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Zs.A 3660: Show issues

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Article ; Online: Assessment of the impact of co-curricular activities on achievement of Doctor of Pharmacy program outcomes.

Matthews, Megan E / Avoundjian, Ani / Ameripour, Dalia / Fakolade, Whitney / Wu, Maryann / Haworth, Ian S

Currents in pharmacy teaching & learning

2022 Volume 14, Issue 4, Page(s) 440–448

Abstract: Introduction: Co-curricular activities are recognized as an increasingly important aspect of pharmacy education. However, the impact of these activities on student learning is not well understood compared to that of curricular learning. The purpose of ... ...

Abstract	Introduction: Co-curricular activities are recognized as an increasingly important aspect of pharmacy education. However, the impact of these activities on student learning is not well understood compared to that of curricular learning. The purpose of this study was to assess student-perceived progress in achieving program outcomes through voluntary co-curricular activities compared with learning of the same outcomes through mandatory curricular activities. Methods: The study was performed over six semesters between fall 2017 and spring 2020 at the University of Southern California School of Pharmacy. Separate surveys were sent to all first- through third-year doctor of pharmacy students each semester to assess the impact of curricular and co-curricular activities on improvement in six program outcomes. Graduating student survey data were also mapped to learning outcomes to assess improvement of these outcomes upon graduation. Results: Three main results emerged from these data. First, there was greater variation in the impact of co-curricular activities on different learning outcomes compared to the effect of curricular activities on the same outcomes. Second, co-curricular activities had a greater impact on "soft skills," including leadership and professionalism, compared to concrete knowledge in areas such as therapeutic mechanisms. Finally, the impact of co-curricular activities on most learning outcomes diminished with progression through the curriculum while the impact of curricular activities remained relatively constant. Conclusions: Student-perceived improvement in learning of program outcomes differs when based on co-curricular compared to curricular activities. These results show how these activities can complement each other in achievement of program outcomes.
MeSH term(s)	Curriculum ; Education, Pharmacy/methods ; Educational Measurement/methods ; Humans ; Pharmacy ; Students, Pharmacy
Language	English
Publishing date	2022-03-05
Publishing country	United States
Document type	Journal Article
ZDB-ID	2515217-8
ISSN	1877-1300 ; 1877-1297
ISSN (online)	1877-1300
ISSN	1877-1297
DOI	10.1016/j.cptl.2022.02.003
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Article ; Online: Prediction of Peptide and TCR CDR3 Loops in Formation of Class I MHC-Peptide-TCR Complexes Using Molecular Models with Solvation.

Mehta, Nairuti Milan / Li, Yuhui / Patel, Vini / Li, Wanning / Morningstar-Kywi, Noam / Pospiech, Mateusz / Alachkar, Houda / Haworth, Ian S

Methods in molecular biology (Clifton, N.J.)

2023 Volume 2673, Page(s) 273–287

Abstract: Formation of major histocompatibility (MHC)-peptide-T cell receptor (TCR) complexes is central to initiation of an adaptive immune response. These complexes form through initial stabilization of the MHC fold via binding of a short peptide, and subsequent ...

Abstract	Formation of major histocompatibility (MHC)-peptide-T cell receptor (TCR) complexes is central to initiation of an adaptive immune response. These complexes form through initial stabilization of the MHC fold via binding of a short peptide, and subsequent interaction of the TCR to form a ternary complex, with contacts made predominantly through the complementarity-determining region (CDR) loops of the TCR. Stimulation of an immune response is central to cancer immunotherapy. This approach depends on identification of the appropriate combinations of MHC molecules, peptides, and TCRs to elicit an antitumor immune response. This prediction is a current challenge in computational biochemistry. In this chapter, we introduce a predictive method that involves generation of multiple peptides and TCR CDR 3 loop conformations, solvation of these conformers in the context of the MHC-peptide-TCR ternary complex, extraction of parameters from the generated complexes, and use of an AI model to evaluate the potential for the assembled ternary complex to support an immune response.
MeSH term(s)	Receptors, Antigen, T-Cell/metabolism ; Peptides/chemistry ; Complementarity Determining Regions ; Histocompatibility Antigens/chemistry ; Models, Molecular
Chemical Substances	Receptors, Antigen, T-Cell ; Peptides ; Complementarity Determining Regions ; Histocompatibility Antigens
Language	English
Publishing date	2023-05-30
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural
ISSN	1940-6029
ISSN (online)	1940-6029
DOI	10.1007/978-1-0716-3239-0_19
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Article: Computational drug delivery.

Haworth, Ian S

Advanced drug delivery reviews

2006 Volume 58, Issue 12-13, Page(s) 1271–1273

MeSH term(s)	Computational Biology ; Computer Simulation ; Drug Delivery Systems ; Humans ; Models, Biological ; Pharmacokinetics
Language	English
Publishing date	2006-11-30
Publishing country	Netherlands
Document type	Editorial
ZDB-ID	639113-8
ISSN	1872-8294 ; 0169-409X
ISSN (online)	1872-8294
ISSN	0169-409X
DOI	10.1016/j.addr.2006.09.003
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Zs.A 2241: Show issues

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Article ; Online: Experimental Validation of the ALLNOX Program for Studying Protein-Nucleic Acid Complexes.

Ding, Yuan / Kathiresan, Venkatesan / Zhang, Xiaojun / Haworth, Ian S / Qin, Peter Z

The journal of physical chemistry. A

2019 Volume 123, Issue 16, Page(s) 3592–3598

Abstract: Measurement of distances between spectroscopic labels (e.g., spin labels, fluorophores) attached to specific sites of biomolecules is an important method for studying biomolecular complexes. ALLNOX (Addition of Labels and Linkers) has been developed as a ...

Abstract	Measurement of distances between spectroscopic labels (e.g., spin labels, fluorophores) attached to specific sites of biomolecules is an important method for studying biomolecular complexes. ALLNOX (Addition of Labels and Linkers) has been developed as a program to model interlabel distances based on an input macromolecule structure. Here, we report validation of ALLNOX using measured distances between nitroxide spin labels attached to specific sites of a protein-DNA complex. The results demonstrate that ALLNOX predicts average interspin distances that matched with values measured with pairs of labels attached at the protein and/or DNA. This establishes a solid foundation for using spin labeling in conjunction with ALLNOX to investigate complexes without high-resolution structures. With its high degree of flexibility for the label or the target biomolecule, ALLNOX provides a useful tool for investigating the structure-function relationship in a large variety of biological molecules.
MeSH term(s)	Crystallography, X-Ray ; Electron Spin Resonance Spectroscopy ; Models, Molecular ; Molecular Structure ; Mutagenesis, Site-Directed ; Nucleic Acids/chemistry ; Proteins/chemistry ; Software ; Spin Labels
Chemical Substances	Nucleic Acids ; Proteins ; Spin Labels
Language	English
Publishing date	2019-04-12
Publishing country	United States
Document type	Journal Article ; Validation Study
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.9b01027
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Article ; Online: Structural Characterization of Membrane-Curving Proteins: Site-Directed Spin Labeling, EPR, and Computational Refinement.

Ambroso, Mark R / Haworth, Ian S / Langen, Ralf

Methods in enzymology

2015 Volume 564, Page(s) 259–288

Abstract: Endocytosis and other membrane remodeling processes require the coordinated generation of different membrane shapes. Proteins capable of manipulating lipid bilayers mediate these events using mechanisms that are not fully understood. Progress is limited ... ...

Abstract	Endocytosis and other membrane remodeling processes require the coordinated generation of different membrane shapes. Proteins capable of manipulating lipid bilayers mediate these events using mechanisms that are not fully understood. Progress is limited by the small number of structures solved for proteins bound to different membrane shapes and tools capable of resolving such information. However, recent studies have shown site-directed spin labeling (SDSL) in combination with electron paramagnetic resonance (EPR) to be capable of obtaining high-resolution structural information for proteins bound to different membrane shapes. This technique can be applied to proteins with no known structure or proteins with structures known in solution. By refining the data obtained by EPR with computational modeling, 3D structures or structural models of membrane-bound proteins can be generated. In this chapter, we highlight the basic considerations and steps required to investigate the structures of membrane-bound proteins using SDSL, EPR, and computational refinement.
MeSH term(s)	Animals ; Cell Membrane/chemistry ; Electron Spin Resonance Spectroscopy/methods ; Humans ; Lipid Bilayers/chemistry ; Membrane Proteins/chemistry ; Models, Molecular ; Protein Conformation ; Spin Labels
Chemical Substances	Lipid Bilayers ; Membrane Proteins ; Spin Labels
Language	English
Publishing date	2015
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural
ISSN	1557-7988 ; 0076-6879
ISSN (online)	1557-7988
ISSN	0076-6879
DOI	10.1016/bs.mie.2015.07.002
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