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Journal of Molecular Graphics and Modelling

Volumn 52, Issue , 2014, Pages 103-113

Allosteric pocket of the dengue virus (serotype 2) NS2B/NS3 protease: In silico ligand screening and molecular dynamics studies of inhibition

(5) Mukhametov, Azat a Newhouse, E Irene b Aziz, Nurohaida Ab a Saito, Jennifer A a Alam, Maqsudul a,b

a SCHOOL OF PHYSICS (Malaysia)

b UNIVERSITY OF HAWAII (United States)

Author keywords

Allosteric inhibitors; Dengue; DENV2; NS2B NS3 protease

Indexed keywords

BINDING ENERGY; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; VIRUSES;

ALLOSTERIC INHIBITOR; BINDING FREE ENERGY; DENGUE; DENV2; INHIBITORY MECHANISM; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANISM; NS2B/NS3 PROTEASE;

ENZYME INHIBITION;

ADENOSINE DERIVATIVE; CHALCONE DERIVATIVE; LIGAND; NONSTRUCTURAL PROTEIN 2; NONSTRUCTURAL PROTEIN 3; NS3 PROTEASE, DENGUE VIRUS; PROTEINASE INHIBITOR; SERINE PROTEINASE;

BINDING SITE; CALCULATION; CARBOXY TERMINAL SEQUENCE; COMPUTER MODEL; DENGUE VIRUS 2; DRUG DEVELOPMENT; ENZYME ACTIVE SITE; ENZYME INHIBITION; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; REVIEW; SIMULATION; CHEMISTRY; DENGUE VIRUS; DRUG EFFECTS; DRUG SCREENING; ENZYMOLOGY; METABOLISM; STRUCTURAL HOMOLOGY; THERMODYNAMICS;

ALLOSTERIC SITE; DENGUE VIRUS; DRUG EVALUATION, PRECLINICAL; HYDROGEN BONDING; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEASE INHIBITORS; SERINE ENDOPEPTIDASES; STRUCTURAL HOMOLOGY, PROTEIN; THERMODYNAMICS;

EID: 84904284634 PISSN: 10933263 EISSN: 18734243 Source Type: Journal
DOI: 10.1016/j.jmgm.2014.06.008 Document Type: Article

Times cited : (32)

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