Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: Insights from computational simulations

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 3, 2011, Pages 213-222

  Hao, Ge Fei ^a   Tan, Ying ^a   Yu, Ning Xi ^a   Yang, Guang Fu ^a  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

Author keywords

Diphenyl ether inhibitor; Molecular dynamics simulations; Protoporphyrinogen oxidase; Structure activity relationship

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; ETHERS; FREE ENERGY; HERBICIDES; HYDROGEN BONDS; PHOTODYNAMIC THERAPY; WEED CONTROL;

BINDING FREE ENERGY; COMPUTATIONAL SIMULATION; DIPHENYL ETHER; DIPHENYL-ETHER INHIBITOR; DYNAMICS SIMULATION; FREE-ENERGY CALCULATIONS; HYDROGEN BOND ENERGY; MOLECULAR DYNAMIC SIMULATION; PROTOPORPHYRINOGEN OXIDASE; STRUCTURE-ACTIVITY RELATIONSHIPS;

MOLECULAR DYNAMICS;

ARGININE; CARBONYL DERIVATIVE; DIPHENYL ETHER; GLYCINE; ISOLEUCINE; LEUCINE; LIGAND; METHIONINE; NITROGEN DIOXIDE; OXYGEN; PHENYLALANINE; PROTOPORPHYRINOGEN OXIDASE;

ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENERGY EXPENDITURE; HYDROGEN BOND; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MODEL; MYXOCOCCUS XANTHUS; PRIORITY JOURNAL; PROTEIN ANALYSIS; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; TOBACCO;

EID: 79955983984     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9412-6     Document Type: Article

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