Molecular dynamic simulations reveal the mechanism of binding between xanthine inhibitors and DPP-4

Journal of Molecular Modeling

Volumn 20, Issue 2, 2014, Pages

  Gu, Yongliang ^a   Wang, Wei ^a   Zhu, Xiaolei ^a   Dong, Keke ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

DPP 4; MM PBSA; Molecular dynamics simulation; Xanthine inhibitor

Indexed keywords

DIPEPTIDYL PEPTIDASE IV; PURINE ANTAGONIST; UNCLASSIFIED DRUG; XANTHINE INHIBITOR; DPP4 PROTEIN, HUMAN; XANTHINE;

ARTICLE; BINDING AFFINITY; CRYSTAL STRUCTURE; DRUG BINDING SITE; DRUG CONFORMATION; DRUG PROTEIN BINDING; GENETIC ALGORITHM; HYDROGEN BOND; HYDROPHOBICITY; IC 50; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION; SOLVATION; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; ENERGY METABOLISM; HUMAN; METABOLISM;

BINDING SITES; DIPEPTIDYL PEPTIDASE 4; ENERGY METABOLISM; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; XANTHINE;

EID: 84893018474     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2075-1     Document Type: Article

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