Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations

Bioorganic and Medicinal Chemistry

Volumn 17, Issue 14, 2009, Pages 4935-4942

  Zhang, Li ^a   Hao, Ge Fei ^a   Tan, Yin ^a,b   Xi, Zhen ^b   Huang, Ming Zhi ^c   Yang, Guang Fu ^a  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

^b NANKAI UNIVERSITY   (China)

^c Hunan Research Institute of Chemical Industry   (China)

Author keywords

Bioactive conformation; DFT; Molecular dynamic simulations; PPO; QSAR

Indexed keywords

ENZYME INHIBITOR; IMIDE; PROTOPORPHYRINOGEN OXIDASE;

ARTICLE; DENSITY FUNCTIONAL THEORY; DRUG ACTIVITY; DRUG CONFORMATION; ENZYME INHIBITION; MOLECULAR DOCKING; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIMULATION;

BINDING SITES; COMPUTER SIMULATION; HUMANS; IMIDES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTOPORPHYRINOGEN OXIDASE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY;

EID: 67650091733     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2009.06.003     Document Type: Article

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