Exploring the PDE5 H-pocket by ensemble docking and structure-based design and synthesis of novel β-carboline derivatives

European Journal of Medicinal Chemistry

Volumn 57, Issue , 2012, Pages 329-343

  Ahmed, Nermin S ^a   Ali, Amal H ^a   El Nashar, Shreen M ^a   Gary, Bernard D ^b   Fajardo, Alexandra M ^b   Tinsley, Heather N ^c   Piazza, Gary A ^b   Negri, Matthias ^d   Abadi, Ashraf H ^a  

^a German University in Cairo   (Egypt)

^b UNIVERSITY OF SOUTH ALABAMA   (United States)

^c UNIVERSITY OF MONTEVALLO   (United States)

^d SAARLAND UNIVERSITY   (Germany)

Author keywords

Carbolines; Ensemble docking; PDE5 inhibitors; Tadalafil

Indexed keywords

ALKYL GROUP; BETA CARBOLINE DERIVATIVE; HYDANTOIN; NITROGEN; PHOSPHODIESTERASE V; PHOSPHODIESTERASE V INHIBITOR; PIPERAZINEDIONE; TADALAFIL;

ARTICLE; CRYSTAL STRUCTURE; DRUG POTENCY; DRUG SELECTIVITY; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME CONFORMATION; ENZYME INHIBITION; ENZYME STRUCTURE; MOLECULAR DOCKING; STEREOCHEMISTRY; STEREOISOMERISM;

CARBOLINES; CELL PROLIFERATION; CYCLIC NUCLEOTIDE PHOSPHODIESTERASES, TYPE 5; DIKETOPIPERAZINES; DRUG DESIGN; ENZYME ASSAYS; HUMANS; HYDANTOINS; HYDROGEN BONDING; INHIBITORY CONCENTRATION 50; KINETICS; MOLECULAR DOCKING SIMULATION; PHOSPHODIESTERASE 5 INHIBITORS; PHOSPHORIC DIESTER HYDROLASES; PROTEIN STRUCTURE, SECONDARY; RECOMBINANT PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84867898173     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2012.09.029     Document Type: Article

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