Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors

Journal of Molecular Modeling

Volumn 19, Issue 4, 2013, Pages 1819-1834

  Ignatyev, Igor S ^b   Montejo, Manuel ^a   Rodríguez Ortega, Pilar Gema ^a   González, Juan Jesús López ^a  

^a UNIVERSITY OF JAÉN   (Spain)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

ab initio; Binding energy; DFT; Metal binding groups; Metalloproteases inhibitors; Silanediol functionality

Indexed keywords

AMMONIA; IMIDAZOLE; IRON COMPLEX; METAL BINDING GROUP; METALLOPROTEINASE; METALLOPROTEINASE INHIBITOR; NICKEL COMPLEX; SILANE DERIVATIVE; SILANEDIOL DERIVATIVE; UNCLASSIFIED DRUG; ZINC COMPLEX;

AB INITIO CALCULATION; ARTICLE; BINDING ASSAY; CHEMICAL BINDING; CHEMICAL INTERACTION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DRUG DESIGN; DRUG PROTEIN BINDING; ENERGY; ENZYME ACTIVE SITE; ENZYME INHIBITION; METAL BINDING; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

AMMONIA; BINDING SITES; COORDINATION COMPLEXES; HUMANS; HYDROXAMIC ACIDS; IMIDAZOLES; IRON; KINETICS; METALLOPROTEASES; MODELS, CHEMICAL; NICKEL; ORGANOSILICON COMPOUNDS; PROTEASE INHIBITORS; PROTEIN BINDING; SILANES; THERMODYNAMICS; WATER; ZINC;

LAKE VICTORIA MARBURGVIRUS;

EID: 84876410095     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1745-0     Document Type: Article

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