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TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 27 (2022) pp 27-32

PharmaFlights as an Educational Vehicle for Medicinal Chemistry Research Using the Chalcone Scaffold

Christine Kinstedt, Cody Fourman, Brandon Williams, Sara Lowery, Christopher Morris, Oluebube Ezenagu, Milton van Putten, Wesley Alexander, Keerthi Nalluri, Liam Galloway, Daniel M. Ketcha^*

.Department of Chemistry, Wright State University, 3640 Colonel Glenn Hwy, Dayton, Ohio 45435 E-mail: daniel.ketcha@wright.edu

Received December 14, 2020. Accepted February 5, 2021.

Published: 23 May 2022

Abstract. The role of the medicinal chemist in the pharmaceutical industry has continued to evolve over the past two decades in the face of globalization and cost reduction strategies. The ever expanding skill set expected of the medicinal chemist as a drug designer with lessening responsibilities in the synthetic realm have led to a re-examination of the training models in academia so as to better prepare the drug discoverer of the future. While such remedies are being developed primarily at top tier academic institutions with medicinal chemistry Ph.D. programs as well as those housing Academic Drug Discovery Centers (ADDCs), smaller institutions with limited resources can also contribute to this effort by exposing undergraduates to the excitement of the drug discovery process through research and coursework. To this end, the PharmaFlight concept is suggested as a practical model for experiential learning in medicinal chemistry. In this modality, undergraduate research students are tasked with determining whether a particular structural feature of a privileged scaffold can be associated with a certain disease state, determine if the information available in the literature can be utilized to develop preliminary structure activity relationships (SARs), and then design and synthesize a PharmaFlight (a collection of 4-6 molecules) based upon a static element or structural motif in the core structure and designed to address gaps in the published literature. Once a slate of candidate molecules has been decided upon, the proposed entities are evaluated for drug-likeness and potential toxicity issues using the free software program SwissADME before synthesis and spectroscopic characterization. When conducted in concert with a biological assay relevant to the targeted disease state, the process completes the design-synthesize-screen iterative cycle which constitutes the drug discovery paradigm. Overall, we propose this PharmaFlight model as both an educational tool for the cultivation of future medicinal chemists and as an approach to small scale academic drug discovery.

Key Words: KW Laboratories and Demonstrations; Second-Year Undergraduate; Organic Chemistry; Aldehydes/Ketones; Drugs/Pharmaceuticals; Elimination Reaction; Medicinal Chemistry; Undergraduate Research

(*) Corresponding author. (E-mail: daniel.ketcha@wright.edu )

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Supporting Materials. A discussion of our PharmaFlights concept, a complete manual for ascertaining all relevant parameters for a compound’s drug likeness, predicted 1H-NMR and 13C-NMR spectra, and potential chemical and biological properties using a potential lead molecule synthesized with this model and the complete copy of our notebook guidelines can be found in the Supporting Material. (1500 KB)