2026-10-11T19:13:11Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33668743 2026-09-12T14:11:31Z category_1 category_4 category_7 category_873 category_734 category_931 category_69 category_132 category_135 portal_63 item_type_3 month_year_09_2026

Synthesis of Siccanin by Computational Subtarget Selection Larisa P. Pop (24833746) Ryan A. Shenvi (1264554) Biophysics Biochemistry Medicine Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Information Systems not elsewhere classified Inorganic Chemistry Infectious Diseases Computational Biology poor physicochemical properties local chemical space especially conformational preferences computational subtarget selection computation helps rationalize challenging chemical problems unusually hindered therapeutic development quickly intercepts e ., drimane core configurational outcomes centered radical The species-selective SDH inhibitor siccanin presents unique opportunities for therapeutic development but suffers from poor physicochemical properties and challenging chemical problems. Here we report an approach to its synthesis that quickly intercepts its unusually hindered <i>cis-syn-cis</i> drimane core, i.e., its local chemical space. Computation helps rationalize and predict the reactivity, especially conformational preferences, configurational outcomes, and the reactivity of a key O-centered radical. 2026-09-12T00:00:00Z Dataset Dataset 10.1021/jacs.6c10183.s001 https://figshare.com/articles/dataset/Synthesis_of_Siccanin_by_Computational_Subtarget_Selection/33668743 CC BY-NC 4.0