Browsing by Author "Altuntas, Serkan"

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    Master Thesis
    In Silico Design of Selective Monoamine Oxidase B Inhibitors Using Indane Ring
    (Kadir Has Üniversitesi, 2013) Altuntas, Serkan; Yelekçi, Kemal; Yelekçi, Kemal
    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 sites of both MAO isozymes are determined. The dispositions of the candidate inhibitors within the organism were checked by ADMET PSA 2D (polar surface area) versus ADMET AlogP98 using Accelrys 3.5 Discovery Studio modeling program. -- Abstract'tan.