title: Theoretical searches and spectral computations of preferred conformations of various absolute configurations for a cyclodipeptide, cordycedipeptide A from the culture liquid of Cordyceps sinensis.
abstract: A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band.
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China. Electronic address: cymang619@yeah.net.
authors.forename: Chao-Yong
authors.initials: CY
authors.lastname: Mang
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China.
authors.forename: Cai-Ping
authors.initials: CP
authors.lastname: Liu
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Guang-Ming
authors.initials: GM
authors.lastname: Liu
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Bei
authors.initials: B
authors.lastname: Jiang
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Hai
authors.initials: H
authors.lastname: Lan
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China. Electronic address: wkc@fjirsm.ac.cn.
authors.forename: Ke-Chen
authors.initials: KC
authors.lastname: Wu
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Ya
authors.initials: Y
authors.lastname: Yan
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Hai-Fei
authors.initials: HF
authors.lastname: Li
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
authors.forename: Ming-Hui
authors.initials: MH
authors.lastname: Yang
authors.affiliation: School of Pharmacy and Chemistry, Dali University, Dali 671000, China. Electronic address: dryuzhao@126.com.
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D002478:Cells, Cultured; D002942:Circular Dichroism; D019295:Computational Biology / Q000379:methods*; D032661:Cordyceps / Q000737:chemistry*; D004151:Dipeptides / Q000737:chemistry*; D008828:Microbiological Techniques / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009904:Optical Rotation; D010456:Peptides, Cyclic / Q000737:chemistry*; D010940:Plant Proteins / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013237:Stereoisomerism
chemical_list: D004151:Dipeptides; D010456:Peptides, Cyclic; D010940:Plant Proteins
keywords: Absolute configuration; Density functional calculations; Electronic circular dichroism; Preferred conformation; Specific rotation; Time-dependent DFT calculations