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Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical Industry: The Case of a Lewis Acid-Mediated S~N~Ar Reaction by Gerald J. Tanoury; Satish Kumar Iyemperumal; Elaine C. Lee is a Chemistry article available to read on EtoBox.

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Solvation effects on chemical reactions can have a significant impact on the development of chemical processes in the pharmaceutical industry. Evaluating solvation effects at the atomic level would provide greater insight and understanding into their impact on chemical transformations. However, modeling complex reaction systems at this level of detail is challenging and a consistent approach of evaluation has not been established. Herein, we describe our initial results on the development of a practical solvation modeling protocol, which combines classical/ab initio molecular dynamics and density functional theory-based techniques with trajectory clustering, identification of solvent shells, and subsequent wave function analysis for characterizing a range of diverse interactions in the multicomponent solvation system. We describe how our solvation modeling protocol attempts to capture and describe these interactions objectively and simultaneously in the drug substance-forming step for the manufacture of 3, an S N Ar reaction of aryl chloride 1 and pyrrolidine 2.

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Author

Gerald J. Tanoury; Satish Kumar Iyemperumal; Elaine C. Lee

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)