Now showing items 1-3 of 3

  • In silico design and modeling of coumarin derivatives as selective monoamine oxidase a inhibitors 

    Authors:Karaman, Dilara
    Publisher and Date:(Kadir Has University, 2014)
    Selective and reversible inhibition of Monoamine Oxidase (MAO) isoenzymes has an important place in treatment of various neurological disorders. Out of the two isoforms of Monoamine Oxidase enzymes inhibition of MAO-A have been giving positive results in treatment of depression and inhibition of MAO-B in cure of Parkinson’s disease. The difference in treatment is due to the fact that these two enzymes have different substrate specificities. in this study 125 different coumarin derivatives were ...

  • In silico design of novel and highly selective cyclooxygenase-2 inhibitors 

    Authors:Mehmetoğlu, Tuğba
    Publisher and Date:(Kadir Has University, 2014)
    For many years, prevention of inflammation is achieved by inhibition of both cyclooxygenase (COX) enzymes; the eventual outcome is gastrointestinal toxicity. Selective inhibitor design for COX-2 initialized just after discovery of two distinct types of COX enzymes. Both isoforms of COX show great similarities at the active sites. It is still essential to find more potent, more selective and reversible COX-2 inhibitors. Crystallographic structures of COX-1 (pdb code: 1Q4G; Ovis aries COX-1 crystallized ...

  • In silico design of selective monoamine Oxidase B inhibitors using indane ring 

    Authors:Altuntas, Serkan
    Publisher and Date:(Kadir Has University, 2013)
    in the present work 209952 analogs of an indane scaffold were created using various fragment moieties at different position of indane ring. CHEMPLP module of GOLD program is utilized in the screening process. in order to obtain additional validation of selectivity and scoring values the first 100 best selective MAO inhibitor candidates are also tested via ChemScore and ASP scoring fuctions of Gold docking software AutoDock 4.2 and AutoDock Vina. inhibition constants and their poses in the active ...