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4. Does the choice of platinum doublet matter? A study to evaluate the impact of platinum doublet choice for treatment of platinum-sensitive ovarian cancer recurrence on the development of future PARP inhibitor and platinum resistance.

Author

Levine, Monica D., Wang, Heather, Sriram, Bhargavi, Khan, Ambar, Senter, Leigha, McLaughlin, Eric M., Bixel, Kristin L., Chambers, Laura M., Cohn, David E., Copeland, Larry J., Cosgrove, Casey M., Nagel, Christa I., O'Malley, David M., and Backes, Floor J.

Published
2024
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5. Inequities in Inpatient Obstetrics Pain Management and Evaluation: Age, Race, Mental Health, and Obesity

Author

Wang, Heather M. and Worly, Brett L.

Subjects
Pain -- Care and treatment, Pregnant women -- Health aspects, Health care industry
Abstract

Objective To evaluate disparities of pain management among patients giving birth in inpatient Obstetrics units based on age, race, BMI, and mental health diagnoses. Methods A retrospective cohort study was performed and included all individuals giving birth at a tertiary-care institution in 2019. Patient-reported pain scores, and inpatient narcotic administration and dosing for pain control were collected. Models were adjusted for race, age, BMI, and diagnoses of anxiety, depression, opioid use disorder, and/or schizophrenia. Results 4788 Individuals met the inclusion criteria. A higher proportion of African American patients reported severe pain (n = 233/607, 38.4%) and received narcotics (n = 653/1141, 57.2%) compared to patients of other races. Despite controlling for several possible confounders, African American patients (OR 1.55, 95% CI 1.08-2.22), patients with increased BMI (OR 1.02, 95% CI 1.01-1.03), and patients with a mental health diagnosis (OR 2.33, 95% CI 1.32-4.12) were more likely to have worse pain at rest. Older patients were more likely to be administered narcotics (n = 447/757, 59.0%) compared to younger patients (patients aged 18-26: n = 577/1257, 52.3%; patients aged 27-35: n = 1451/2774, 52.3%; p < 0.001), despite younger patients being more likely to have severe pain (OR 1.50; 95% CI 1.20-1.86; p = 0.001). Conclusions Patients who are Non-Hispanic African American and patients with obesity and mental health diagnoses experience inequities in postpartum pain management. Pain is complex and multifactorial and can be impacted by cultural, social, environmental factors and more. Further studies on factors that influence pain perception and management in inpatient obstetrics units are needed., Author(s): Heather M. Wang [sup.1] , Brett L. Worly [sup.1] Author Affiliations: (1) grid.261331.4, 0000 0001 2285 7943, Department of Obstetrics and Gynecology, The Ohio State University College of Medicine, [...]

Published
2023
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9. Digitally Enabled Generic Analytical Framework Accelerating the Pace of Liquid Chromatography Method Development for Vaccine Adjuvant Formulations

Author

Hemida, Mohamed, primary, Barrientos, Rodell, additional, Kinsey, Caleb, additional, Kuster, Nathan, additional, Bhavsar, Mayank, additional, Beck, Armen, additional, Wang, Heather, additional, Singh, Andrew, additional, Aggarwal, Pankaj, additional, Arcinas, Arthur, additional, Mukherjee, Malini, additional, Appiah-Amponsah, Emmanuel, additional, and Regalado, Erik, additional

Published
2024
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12. pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

Author

Işık, Mehtap, Levorse, Dorothy, Rustenburg, Ariën S, Ndukwe, Ikenna E, Wang, Heather, Wang, Xiao, Reibarkh, Mikhail, Martin, Gary E, Makarov, Alexey A, Mobley, David L, Rhodes, Timothy, and Chodera, John D

Subjects
Medicinal and Biomolecular Chemistry, Chemical Sciences, Bioengineering, Heterocyclic Compounds, 1-Ring, Heterocyclic Compounds, 2-Ring, Hydrogen-Ion Concentration, Models, Chemical, Models, Molecular, Protein Kinase Inhibitors, Small Molecule Libraries, Solvents, Thermodynamics, Ultraviolet Rays, Water, Acid dissociation constants, Spectrophotometric pK(a) measurement, Blind prediction challenge, SAMPL, Macroscopic pK(a), Microscopic pK(a), Macroscopic protonation state, Microscopic protonation state, Macroscopic pK a, Microscopic pK a, Spectrophotometric pK a measurement, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry
Abstract

Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states upon transfer to another environment is a prerequisite for predicting its physicochemical and pharmaceutical properties. The environment of interest can be aqueous, an organic solvent, a protein binding site, or a lipid bilayer. Predicting the protonation state of a small molecule is essential to predicting its interactions with biological macromolecules using computational models. Incorrectly modeling the dominant protonation state, shifts in dominant protonation state, or the population of significant mixtures of protonation states can lead to large modeling errors that degrade the accuracy of physical modeling. Low accuracy hinders the use of physical modeling approaches for molecular design. For small molecules, the acid dissociation constant (pKa) is the primary quantity needed to determine the ionic states populated by a molecule in an aqueous solution at a given pH. As a part of SAMPL6 community challenge, we organized a blind pKa prediction component to assess the accuracy with which contemporary pKa prediction methods can predict this quantity, with the ultimate aim of assessing the expected impact on modeling errors this would induce. While a multitude of approaches for predicting pKa values currently exist, predicting the pKas of drug-like molecules can be difficult due to challenging properties such as multiple titratable sites, heterocycles, and tautomerization. For this challenge, we focused on set of 24 small molecules selected to resemble selective kinase inhibitors-an important class of therapeutics replete with titratable moieties. Using a Sirius T3 instrument that performs automated acid-base titrations, we used UV absorbance-based pKa measurements to construct a high-quality experimental reference dataset of macroscopic pKas for the evaluation of computational pKa prediction methodologies that was utilized in the SAMPL6 pKa challenge. For several compounds in which the microscopic protonation states associated with macroscopic pKas were ambiguous, we performed follow-up NMR experiments to disambiguate the microstates involved in the transition. This dataset provides a useful standard benchmark dataset for the evaluation of pKa prediction methodologies on kinase inhibitor-like compounds.

Published
2018

15. Development of a Thiophosphorylation Process for the Synthesis of 2′F-Thio-Adenosine Monophosphate

Author

Obligacion, Jennifer V., primary, Wang, Tao, additional, Kwok, Thomas T., additional, Zewge, Daniel, additional, Cohen, Ryan D., additional, Reibarkh, Mikhail, additional, Klapars, Artis, additional, Zawatzky, Kerstin, additional, Axnanda, Stephanus, additional, Liu, Zhu, additional, Dance, Zachary E. X., additional, Smith, Joseph P., additional, Zhong, Wendy, additional, Wang, Heather, additional, Chung, Cheol K., additional, Salehi Marzijarani, Nastaran, additional, and Liu, Zhijian, additional

Published
2024
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24. Automated Hydrophobic Interaction Chromatography Screening Combined with In Silico Optimization as a Framework for Nondenaturing Analysis and Purification of Biopharmaceuticals

Author

Barrientos, Rodell C., primary, Losacco, Gioacchino Luca, additional, Azizi, Mohammadmehdi, additional, Wang, Heather, additional, Nguyen, Anh Nguyet, additional, Shchurik, Vladimir, additional, Singh, Andrew, additional, Richardson, Douglas, additional, Mangion, Ian, additional, Guillarme, Davy, additional, Regalado, Erik L., additional, and Haidar Ahmad, Imad A., additional

Published
2022
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26. Kilo-Scale Electrochemical Oxidation of a Thioether to a Sulfone: A Workflow for Scaling up Electrosynthesis

Author

Bottecchia, Cecilia, primary, Lehnherr, Dan, additional, Lévesque, François, additional, Reibarkh, Mikhail, additional, Ji, Yining, additional, Rodrigues, Vailankanni L., additional, Wang, Heather, additional, Lam, Yu-hong, additional, Vickery, Thomas P., additional, Armstrong, Brittany M., additional, Mattern, Keith A., additional, Stone, Kevin, additional, Wismer, Michael K., additional, Singh, Andrew N., additional, Regalado, Erik L., additional, Maloney, Kevin M., additional, and Strotman, Neil A., additional

Published
2022
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30. Trapping‐Enrichment Multi‐dimensional Liquid Chromatography with On‐Line Deuterated Solvent Exchange for Streamlined Structure Elucidation at the Microgram Scale

Author

Ahmad, Imad A. Haidar, primary, Losacco, Gioacchino Luca, additional, Shchurik, Vladimir, additional, Wang, Xiao, additional, Cohen, Ryan D., additional, Herron, Alastair N., additional, Aiken, Sheenagh, additional, Fiorito, Daniele, additional, Wang, Heather, additional, Reibarkh, Mikhail, additional, Nowak, Timothy, additional, Makarov, Alexey A., additional, Stoll, Dwight R., additional, Guillarme, Davy, additional, Mangion, Ian, additional, Aggarwal, Varinder K., additional, Yu, Jin‐Quan, additional, and Regalado, Erik L., additional

Published
2022
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31. Enantioselective UHPLC Screening Combined with In Silico Modeling for Streamlined Development of Ultrafast Enantiopurity Assays

Author

Losacco, Gioacchino Luca, primary, Wang, Heather, additional, Haidar Ahmad, Imad A., additional, DaSilva, Jimmy, additional, Makarov, Alexey A., additional, Mangion, Ian, additional, Gasparrini, Francesco, additional, Lämmerhofer, Michael, additional, Armstrong, Daniel W., additional, and Regalado, Erik L., additional

Published
2021
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32. Selective Plate-Based Assay for Trace EDTA Analysis via Boron Trifluoride-methanol Derivatization UHPLC-QqQ-MS/MS Enabling Biologic and Vaccine Processes

Author

Bennett, Raffeal, primary, Cohen, Ryan D., additional, Wang, Heather, additional, Pereira, Tony, additional, Haverick, Mark A., additional, Loughney, John W., additional, Barbacci, Damon C., additional, Pristatsky, Pavlo, additional, Bowman, Amy M., additional, Losacco, Gioacchino Luca, additional, Richardson, Douglas D., additional, Mangion, Ian, additional, and Regalado, Erik L., additional

Published
2021
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35. Automated Hydrophobic Interaction Chromatography Screening Combined with In SilicoOptimization as a Framework for Nondenaturing Analysis and Purification of Biopharmaceuticals

Author

Barrientos, Rodell C., Losacco, Gioacchino Luca, Azizi, Mohammadmehdi, Wang, Heather, Nguyen, Anh Nguyet, Shchurik, Vladimir, Singh, Andrew, Richardson, Douglas, Mangion, Ian, Guillarme, Davy, Regalado, Erik L., and Haidar Ahmad, Imad A.

Abstract

The mounting complexity of new modalities in the biopharmaceutical industry entails a commensurate level of analytical innovations to enable the rapid discovery and development of novel therapeutics and vaccines. Hydrophobic interaction chromatography (HIC) has become one of the widely preferred separation techniques for the analysis and purification of biopharmaceuticals under nondenaturing conditions. Inarguably, HIC method development remains very challenging and labor-intensive owing to the numerous factors that are typically optimized by a “hit-or-miss” strategy (e.g., the nature of the salt, stationary phase chemistry, temperature, mobile phase additive, and ionic strength). Herein, we introduce a new HIC method development framework composed of a fully automated multicolumn and multieluent platform coupled with in silicomultifactorial simulation and integrated fraction collection for streamlined method screening, optimization, and analytical-scale purification of biopharmaceutical targets. The power and versatility of this workflow are showcased by a wide range of applications including trivial proteins, monoclonal antibodies (mAbs), antibody–drug conjugates (ADCs), oxidation variants, and denatured proteins. We also illustrate convenient and rapid HIC method development outcomes from the effective combination of this screening setup with computer-assisted simulations. HIC retention models were built using readily available LC simulator software outlining less than a 5% difference between experimental and simulated retention times with a correlation coefficient of >0.99 for pharmaceutically relevant multicomponent mixtures. In addition, we demonstrate how this approach paves the path for a straightforward identification of first-dimension HIC conditions that are combined with mass spectrometry (MS)-friendly reversed-phase liquid chromatography (RPLC) detection in the second dimension (heart-cutting two-dimensional (2D)-HIC-RPLC-diode array detector (DAD)-MS), enabling the analysis and purification of biopharmaceutical targets.

Published
2022
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36. Mapping the Separation Landscape in Two-Dimensional Liquid Chromatography: Blueprints for Efficient Analysis and Purification of Pharmaceuticals Enabled by Computer-Assisted Modeling

Author

Makey, Devin M., primary, Shchurik, Vladimir, additional, Wang, Heather, additional, Lhotka, Hayley R., additional, Stoll, Dwight R., additional, Vazhentsev, Andrey, additional, Mangion, Ian, additional, Regalado, Erik L., additional, and Ahmad, Imad A. Haidar, additional

Published
2020
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44. In SilicoMethod Development of Achiral and Chiral Tandem Column Reversed-phase Liquid Chromatography for Multicomponent Pharmaceutical Mixtures

Author

Haidar Ahmad, Imad A., Kiffer, Alaina, Barrientos, Rodell C., Losacco, Gioacchino Luca, Singh, Andrew, Shchurik, Vladimir, Wang, Heather, Mangion, Ian, and Regalado, Erik L.

Abstract

Tandem column liquid chromatography (LC) is a convenient, cost-effective approach to resolve multicomponent mixtures by serially coupling columns on readily available one-dimensional separation systems without specialized user training. Yet, adoption of this technique remains limited, mainly due to the difficulty in identifying optimal selectivity out of many possible tandem column combinations. At this point, method development and optimization require laborious “hit-or-miss” experimentation and “blind” screening when investigating different column selectivity without standard analytes. As a result, many chromatography practitioners end up combining two columns of similar selectivity, limiting the scope and potential of tandem column LC as a mainstay for industrial applications. To circumvent this challenge, we herein introduce a straightforward in silicomultifactorial approach as a framework to expediently map the separation landscape across multiple tandem columns (achiral and chiral) and eluent combinations (isocratic and gradient elution) under reversed-phase LC conditions. Retention models were built using commercially available LC simulator software showcasing less than 2% difference between experimental and simulated retention times for analytes of interest in multicomponent pharmaceutical mixtures (e.g., metabolites and cyclic peptides).

Published
2022
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49. EndoSelectivity in the (4 + 3) Cycloaddition of Oxidopyridinium Ions

Author

Sungnoi, Wanna, Keto, Angus B., Roseli, Ras Baizureen, Liu, Jinchu, Wang, Heather, Fu, Chencheng, Regalado, Erik L., Krenske, Elizabeth H., and Harmata, Michael

Abstract

The (4 + 3) cycloaddition of 2-trialkylsilyl-4-alkylbutadienes with an N-methyloxidopyridinium ion affords cycloadducts with high regioselectivity and excellent endoselectivity.

Published
2021
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