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    Bovine carbonic anhydrase (bCA) inhibitors: Synthesis, molecular docking and theoretical studies of bisoxadiazole-substituted sulfonamide derivatives
    (Elsevier, 2024) Eybek, Abdulbaki; Kaya, Mustafa Oguzhan; Gulec, Ozcan; Demirci, Tuna; Musatat, Ahmad Badreddin; Ozdemir, Oguzhan; Oner, Mine Nazan Kerimak
    This paper describes the in vitro inhibition potential of bisoxadiazole-substituted sulfonamide derivatives (6a-t) against bovine carbonic anhydrase (bCA) after they were designed through computational analyses and evaluated the predicted interaction via molecular docking. First, in silico ADMET predictions and physicochemical property analysis of the compounds provided insights into solubility and permeability, then density functional theory (DFT) calculations were performed to analyse their ionization energies, nucleophilicity, in vitro electron affinity, dipole moments and molecular interactions under vacuum and dimethyl sulfoxide (DMSO) conditions. After calculating the theoretical inhibition constants, IC50 values determined from enzymatic inhibition were found between 12.93 and 45.77 mu M. Molecular docking evaluation revealed favorable hydrogen bonding and pi-interactions of the compounds within the bCA active site. The experimentally most active compound, 6p, exhibited the strongest inhibitory activity with a theoretical inhibition constant value of 9.41 nM and H-bonds with Gln91, Thr198, and Trp4 residues and His63 Pi-cation interactions with His63 residues. Overall, the study reveals promising bCA blocking potential for the synthesized derivatives, similar to acetazolamide.
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    Öğe
    IN VITRO EFFECTS OF NEW GENERATION BISOXADIAZOLE SUBSTITUTED SULFONAMIDE DERIVATIVES ON HUMAN SERUM PARAOXONASE1 (PON1)
    (Parlar Scientific Publications (P S P), 2018) Kaya, Mustafa Oguzhan; Gulec, Ozcan; Arslan, Mustafa
    In this study, new bisoxadiazole substituted sulfonamide compounds were synthesized and in vitro inhibition effects of the compouds on purified human serum paraoxonase 1 (PON I) were investigated by using the method of Gan et al. The results showed that all the synthesized compounds inhibited the paraoxonase 1 enzyme activity. The compounds 6d and 6e were found to be most active compounds (IC50=26.5 mu M and 28.6 mu M) for PON1, respectively.