Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach

PLoS ONE

Volumn 9, Issue 10, 2014, Pages

  Zhang, Zhe ^a,b,c   Martiny, Virginie ^a,b   Lagorce, David ^a,b   Ikeguchi, Yoshihiko ^d   Alexov, Emil ^c   Miteva, Maria A ^a,b  

^a UNIVERSITÉ PARIS DESCARTES   (France)

^b INSERM   (France)

^c CLEMSON UNIVERSITY   (United States)

^d JOSAI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

SPERMINE SYNTHASE; SPERMINE SYNTHASE INHIBITOR; TRANSFERASE INHIBITOR; UNCLASSIFIED DRUG; PROTEIN BINDING;

ARTICLE; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG SCREENING; ENERGY; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME INHIBITOR INTERACTION; ENZYME STABILITY; ENZYME STRUCTURE; MENTAL DEFICIENCY; MISSENSE MUTATION; MOLECULAR DYNAMICS; PROTEIN PROTEIN INTERACTION; SNYDER ROBINSON SYNDROME; VIRTUAL REALITY; VIRTUAL SCREENING; BINDING SITE; CHEMISTRY; GENETICS; HUMAN; INTELLECTUAL DISABILITY; MEDICINAL CHEMISTRY; MENTAL RETARDATION, X-LINKED; MUTATION; PROCEDURES; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN MULTIMERIZATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CHEMISTRY, PHARMACEUTICAL; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HUMANS; INTELLECTUAL DISABILITY; MENTAL RETARDATION, X-LINKED; MOLECULAR DYNAMICS SIMULATION; MUTATION; MUTATION, MISSENSE; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION MAPPING; PROTEIN MULTIMERIZATION; SPERMINE SYNTHASE; THERMODYNAMICS;

EID: 84908626312     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0110884     Document Type: Article

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