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Structure elucidation of small organic molecules by contemporary computational chemistry methods

Archives of Pharmacal Research 2020년 43권 11호 p.1114 ~ 1127
김충섭, 오준석, 이태현,
소속 상세정보
김충섭 ( Kim Chung-Sub ) - Sungkyunkwan University School of Pharmacy
오준석 ( Oh Joon-Seok ) - Yale University Department of Chemistry
이태현 ( Lee Tae-Hyun ) - Sungkyunkwan University School of Pharmacy

Abstract


Small molecules derived from natural sources such as plants, fungi, bacteria, or synthetic materials have served as promising drug candidates for a long time. Unambiguous determination of chemical structures of these natural/synthetic molecules is a prerequisite for their development into new drugs. Despite the significant development of modern analytical tools it is still challenging to accomplish full structural assignment. In the last decades, computational chemistry methods using quantum mechanics and molecular mechanics theories followed by sophisticated statistical approaches have been rapidly developed. Such in silico platforms have widely and successfully been used to characterize and revise the structures of natural/synthetic products. In this review, we summarize contemporary computational approaches coupled with statistical methods for structure elucidation of small organic molecules. Among these approaches available, we opted for several relevant case studies in which the stereochemistry/structures of natural products were elucidated using these combinatorial methods.

키워드

Structure elucidation; Computational chemistry; Stereochemistry; Quantum mechanics (QM); Natural products; Nuclear magnetic resonance (NMR); Statistical analysis

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