QSAR study of cyclic urea type HIV-1 PR inhibitors using Ab initio MO calculation of their complex structures with HIV-1 PR

QSAR and Combinatorial Science

Volumn 27, Issue 6, 2008, Pages 694-703

  Yoshida, Tatsusada ^a   Yamagishi, Kenji ^a,b   Chuman, Hiroshi ^a  

^a UNIVERSITY OF TOKUSHIMA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Ab initio fragment molecular orbital (FMO); Cyclic urea type inhibitor; HIV 1 protease; Hydrophobic interaction; Inter fragment interaction energy

Indexed keywords

COMPUTATIONAL CHEMISTRY; HYDROPHOBICITY; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS; UREA;

AB INITIO; AB INITIO FRAGMENT MOLECULAR ORBITAL; CYCLIC UREA TYPE INHIBITOR; CYCLIC UREAS; FRAGMENT INTERACTION; FRAGMENT MOLECULAR ORBITAL; HIV-1 PROTEASE; HYDROPHOBIC INTERACTIONS; INTER-FRAGMENT INTERACTION ENERGY; INTERACTION ENERGIES;

CHARGE TRANSFER;

ASPARTIC ACID; ISOLEUCINE; PROTEINASE INHIBITOR;

AB INITIO CALCULATION; ARTICLE; CHEMICAL INTERACTION; CONTROLLED STUDY; CORRELATION ANALYSIS; DRUG POTENCY; DRUG STRUCTURE; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROPHOBICITY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 54949153723     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200730108     Document Type: Article

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