Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis.

ABSTRACT: Natural products remain one of the major sources of coveted, biologically active compounds. Each isolated compound undergoes biological testing, and its structure is usually established using a set of spectroscopic techniques (NMR, MS, UV-IR, ECD, VCD, etc.). However, the number of erroneously determined structures remains noticeable. Structure revisions are very costly, as they usually require extensive use of spectroscopic data, computational chemistry, and total synthesis. The cost is particularly high when a biologically active compound is resynthesized and the product is inactive because its structure is wrong and remains unknown. In this paper, we propose using Computer-Assisted Structure Elucidation (CASE) and Density Functional Theory (DFT) methods as tools for preventive verificat

SUBMITTER: Elyashberg M 

PROVIDER: S-EPMC10180399 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature