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    Biological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials
    (Taylor & Francis Ltd, 2022) Taslimi, Parham; Akhundova, Fidan; Kurbanova, Malahat; Turkan, Fikret; Tuzun, Burak; Sujayev, Afsun; Sadeghian, Nastaran
    Bicyclic structures were synthesized by LACASA-DA cycloaddition reaction using (S)-BINOL as a chiral inductor. The N-2 pyridazine position was protected; the hydroxyl group was carbonylated to form the new bicyclic structure. The protective group was removed, the double bond dehydroxylated leading to the target compound. Removing of the protective group was performed using newly found ecofriendly catalyst for N-Boc deprotection. The obtained features from the model against AChE enzyme suggest that a lower the size of the ring, number of -NH-NH- groups, number of secondary aromatic amines, number of aromatic ketone groups may contribute to the inhibitory activity. The features obtained from the model against BChE enzyme suggest that the sum of topological distances between two nitrogen atoms, number of secondary aromatic amides, may be more favorable for inhibition. The features obtained from selectivity-based model suggest that the number of aromatic ethers, unsaturation content related to their molecular size and molecular shape may be more specific for the inhibition of the AChE enzyme in comparison to the BChE enzyme. Similarly, these aromatic structures inhibited the alpha-glucosidase enzyme at the micromolar level due to its structural feature. Inhibition values were found to be statistically significant, especially for cholinesterase enzymes. Molecular docking method was used to compare the biological activities of molecules against enzymes. The enzymes used in this study are alpha-glycosidase, butyrylcholinesterase, acetylcholinesterase, respectively. ADME/T analysis was performed to use some bicyclic molecules as drugs in the future.
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    Co and Zn Metal Phthalocyanines with Bulky Substituents: Anticancer, Antibacterial Activities and Their Inhibitory Effects on Some Metabolic Enzymes with Molecular Docking Studies
    (Taylor & Francis Ltd, 2022) Turkan, Fikret; Taslimi, Parham; Cabir, Beyza; Agirtas, Mehmet Salih; Erden, Yavuz; Celebioglu, Hasan Ufuk; Tuzun, Burak
    In this study, we reported the synthesis of new cobalt and zinc phthalocyanine compounds with ((ethylenediamine-N,N',N'-triacetic acid-N-2-ethyl)oxy) (ETAEO) substituted groups. Characterization studies and anticancer properties of both synthesized compounds were determined as well. The inhibitory effects of these complexes on some metabolic enzymes were examined and it was observed that the enzymes inhibited by complex molecules at the micromolar levels. In addition, the active sites of the enzymes were determined by molecular modeling programme for screening the enzyme-inhibitor interactions. The molecular docking method was used to calculate the interactions of molecules with enzymes. Also, human prostate and breast cancer cell lines (PC-3 and MCF-7) were used to determine the anticancer properties of the complexes. All doses of the tetrakis (ETAEO) phthalocyaninato Cobalt II (1) did not show any significant changes in PC-3 cell viability, but significantly reduced in MCF-7 cell viability. Similarly, all doses of the tetrakis (ETAEO) phthalocyaninato zinc II (2) significantly reduced MCF-7 cell viability compared to the control and solvent control groups. According to the enzyme inhibition studies, both complexes showed the best inhibition effects for alpha-Glycosidase enzyme with 125.85 +/- 30.35 mu M and 165.30 +/- 27.18 mu M Ki values.
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    Determination of anticancer properties and inhibitory effects of some metabolic enzymes including acetylcholinesterase, butyrylcholinesterase, alpha-glycosidase of some compounds with molecular docking study
    (Taylor & Francis Inc, 2021) Turkan, Fikret; Taslimi, Parham; Abdalrazaq, Sakar Mubarak; Aras, Abdulmelik; Erden, Yavuz; Celebioglu, Hasan Ufuk; Tuzun, Burak
    Inhibitory effect of the complexes on some metabolic enzyme demonstrated that the enzymes inhibited by ligand and it's complex molecules at the micromolar level. The best inhibition effect for alpha-glycosidase (alpha-Gly) enzyme against cobalt complex with Ki value of 3.77 +/- 0.58 mu M. For achethylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes against SM-Co complex, Ki values of 74.23 +/- 5.02 mu M and 101.21 +/- 12.84 mu M Ki were observed, respectively. Molecular docking studies were performed to compare the biological activities of ligands and ligand complexes against enzymes whose names are AChE for ID 4M0E, BChE for ID 5NN0, alpha-Gly for ID 1XSI respectively. Also, anticancer properties of the complexes studied. The doses of all compounds caused significant reductions in MCF-7 cell viability. Zr compound showed the best cytotoxic activity against the MCF-7 cell. SM ligand administered to PC-3 cells exhibited a more pronounced cytotoxic effect than the SM-Co and Zr compounds. Communicated by Ramaswamy H. Sarma
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    Metal contained Phthalocyanines with 3,4-Dimethoxyphenethoxy substituents: their anticancer, antibacterial activities and their inhibitory effects on some metabolic enzymes with molecular docking studies
    (Taylor & Francis Inc, 2022) Taslimi, Parham; Turkan, Fikret; Gungordu Solgun, Derya; Aras, Abdulmelik; Erden, Yavuz; Celebioglu, Hasan Ufuk; Tuzun, Burak
    The compounds (3-6) used in this study were re-synthesized in accordance with our previous study. The inhibitory effect of the complexes on some metabolic enzymes was examined and it was demonstrated that the enzymes inhibited by ligands and their complex molecules at micromolar level. The best Ki value for alpha-glycosidase enzyme was absorved 1.01 +/- 0.08 mu M for compound 6. The biological activity of ligand and metal complexes against enzymes was compared with molecular docking method. The enzymes used against ligand and metal complexes respectively: Achethylcholinesterase for ID 4M0E (AChE), butyrylcholinesterase for ID 5NN0 (BChE), alpha-glycosidase for ID 1XSI (alpha-Gly). ADME analysis was performed to examine the drug properties of the compounds (3-6). Besides, the anticancer properties of the complexes were studied. The doses of all compounds caused significant reductions in MCF-7 cell viability. The 3 and 5 compounds administered to PC-3 cells exhibited a more pronounced cytotoxic effect than the other two compounds (4 and 6). Furthermore, antibacterial activities of these compounds against Escherichia coli and Staphylococcus aureus were examined. Communicated by Ramaswamy H. Sarma