Studies of chirality effect of 4-(phenylamino)-pyrrolo[2,1-f] [1,2,4]triazine on p38α by molecular dynamics simulations and free energy calculations

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 10, 2009, Pages 737-745

  Chen, Quan ^a   Cui, Wei ^a   Ji, Mingjuan ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Binding free energy; Chirality; Inhibitor; Molecular dynamics simulation; P38

Indexed keywords

BINDING ENERGY; CHIRALITY; FREE ENERGY; VAN DER WAALS FORCES;

BINDING AFFINITIES; BINDING FREE ENERGY; DYNAMICS SIMULATION; ENERGY DECOMPOSITION ANALYSIS; FREE-ENERGY CALCULATIONS; INHIBITOR; MOLECULAR DYNAMIC SIMULATION; P38Α; TRIAZINE RINGS; VAN DER WAALS INTERACTIONS;

MOLECULAR DYNAMICS;

4 (PHENYLAMINO) PYRROLO[2,1 F][ 1,2,3,4]TRIAZINE; LEUCINE; MITOGEN ACTIVATED PROTEIN KINASE 14; PROTEIN SERINE THREONINE KINASE INHIBITOR; UNCLASSIFIED DRUG; MITOGEN ACTIVATED PROTEIN KINASE P38; PYRROLE DERIVATIVE; TRIAZINE DERIVATIVE;

ARTICLE; BINDING AFFINITY; CALCULATION; CHIRALITY; COMPLEX FORMATION; COMPUTER SIMULATION; CONTROLLED STUDY; DECOMPOSITION; DRUG BINDING SITE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STABILITY; DRUG STRUCTURE; FEASIBILITY STUDY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STRUCTURE ANALYSIS; CHEMISTRY; PROTEIN CONFORMATION; STEREOISOMERISM; X RAY DIFFRACTION;

MOLECULAR DYNAMICS SIMULATION; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN CONFORMATION; PYRROLES; STEREOISOMERISM; TRIAZINES; X-RAY DIFFRACTION;

EID: 76249132175     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9298-8     Document Type: Article

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