From Decades to Minutes: Steps Toward the Structure of Strychnine 1910–1948 and the Application of Today's Technology

Abstract

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Brucine-Induced Neurotoxicity by Targeting Caspase 3: Involvement of PPARγ/NF-κB/Apoptosis Signaling Pathway

“…While, clinical applications of brucine are limited due to its severe adverse drug effects, especially neurotoxicity (Li et al 2018; ). Brucine-induced neurotoxicity mainly involves seizure, amyotrophy (Liu et al 2015;Seeman et al 2020). However, until now, the detailed mechanism of brucine-induced neurotoxicity remains still a mystery.…”

Understanding chemistry: from “heuristic (soft) explanations and reasoning by analogy” to “quantum chemistry”

“…Nonetheless, these chemists can use hard theory to learn about molecular structures and, in doing so, empower laboratory experiments (even total syntheses) [267][268][269][270] and shine light on aspects of chemical history. 73,154 Such calculations have proven essential, since so theories for predicting NMR chemical shis, which are based on reasoning by analogy (e.g., being a certain distance from a certain functional group is expected to affect a chemical shi by a certain magnitude), are not capable of distinguishing between closely related structures, i.e., oen there are many related structures that t the qualitative predictions.…”

“…These structures were also determined using reasoning by analogy, perhaps the most remarkable being the structural assignments made by Emil Fischer's elucidation of 16 stereoisomeric glucoses. True, there were many mistakes made along the way, oen by very good chemists, 70,73 but overall it is remarkable how well this technique worked. Very important was the parallel growth in synthetic capability, so that many of the structures could be conrmed by total synthesisanother application of so theory.…”

“…Here is a modern example with which we have been involved: the use of quantum chemistry to compute NMR chemical shis (and coupling constants). 73,154 While current computational chemists and their students, for example, need to know how to run the soware used to compute chemical shis, how to process the results of these calculations, how to deal with the problems of solvation and multiple contributing conformersa rather daunting collection of scholarly requirementsthe black box users need not know the details of the quantum chemistry that is hidden within the connes of the soware. Some students (and their professors) do, and some do not, and some do not at the outset but do so in time.…”