Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: A hybrid 2D NMR and docking/QM/MM/MD approach

European Journal of Medicinal Chemistry

Volumn 46, Issue 9, 2011, Pages 3976-3985

  Makatini, Maya M ^a   Petzold, Katja ^a   Sriharsha, Shimoga N ^a   Ndlovu, N ^a   Soliman, Mahmoud E S ^b   Honarparvar, Bahareh ^a   Parboosing, Raveen ^a   Naidoo, Anneta ^a   Arvidsson, Per I ^a,c,d   Sayed, Yasien ^e   Govender, Patrick ^a   Maguire, Glenn E M ^a   Kruger, Hendrik G ^a   Govender, Thavendran ^a  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b Zagazig University   (Egypt)

^c UPPSALA UNIVERSITY   (Sweden)

^d ASTRAZENECA R AND D   (Sweden)

^e UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

Docking; EASY ROESY; HIV protease inhibitor; Molecular dynamics simulation; Pentacycloundecane (PCU) peptides; QM MM MD

Indexed keywords

ATAZANAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; LOPINAVIR; PENTACYCLOUNDECANE; UNCLASSIFIED DRUG;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHIRALITY; CIRCULAR DICHROISM; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; DRUG INHIBITION; DRUG SYNTHESIS; ENZYME ACTIVE SITE; HETERONUCLEAR MULTIPLE BOND CORRELATION; HETERONUCLEAR SINGLE QUANTUM COHERENCE; HUMAN; HUMAN CELL; HYDROGEN BOND; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS; STRUCTURE ACTIVITY RELATION;

BRIDGED COMPOUNDS; COMPUTER SIMULATION; HIV PROTEASE INHIBITORS; HIV-1; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; QUANTUM THEORY; STEREOISOMERISM;

EID: 80052919213     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2011.05.071     Document Type: Article

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