Conformation and Permeability: Cyclic Hexapeptide Diastereomers.
Conformation and Permeability: Cyclic Hexapeptide Diastereomers.
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DOI：
10.1021/acs.jcim.9b00217
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发表时间：
2019-06-24
影响因子：
5.6
通讯作者：
Lokey RS
中科院分区：
文献类型：
--
作者：
Ono S;Naylor MR;Townsend CE;Okumura C;Okada O;Lokey RS
Conformational ensembles of eight cyclic hexapeptide diastereomers in explicit cyclohexane, chloroform and water were analyzed by multicanonical molecular dynamics (McMD) simulations. Free energy landscapes (FELs) for each compound and solvent were obtained from the molecular shapes and principal component analysis at T = 300 K; detailed analysis of the conformational ensembles and flexibility of the FELs revealed that permeable compounds have different structural profiles even for a single stereoisomeric change. The average solvent accessible surface area (SASA) in cyclohexane showed excellent correlation with the cell permeability, whereas this correlation was weaker in chloroform. The average SASA in water correlated with the aqueous solubility. The average polar surface area did not correlate with cell permeability in these solvents. A possible strategy for designing permeable cyclic peptides from FELs obtained from McMD simulations is proposed.
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影响因子：
64.8
作者：
GHADIRI, MR;GRANJA, JR;KHAZANOVICH, N
通讯作者：
KHAZANOVICH, N
影响因子：
7.3
作者：
Giordanetto, Fabrizio;Kihlberg, Jan
通讯作者：
Kihlberg, Jan
影响因子：
3
作者：
GHOSE, AK;CRIPPEN, GM
通讯作者：
CRIPPEN, GM
影响因子：
3
作者：
Duan, Y;Wu, C;Kollman, P
通讯作者：
Kollman, P
DOI：
10.1039/c0cp00111b
发表时间：
2010-07-28
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
Dupradeau FY;Pigache A;Zaffran T;Savineau C;Lelong R;Grivel N;Lelong D;Rosanski W;Cieplak P
通讯作者：
Cieplak P