Yazar "Ercag, Erol" seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim
    Öğe
    Design and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymes
    (Taylor & Francis Inc, 2022) Ozdemir, Mucahit; Köksoy, Baybars; Ceyhan, Deniz; Sayin, Koray; Ercag, Erol; Bulut, Mustafa
    The novel coronavirus (SARS-CoV-2) causes severe acute respiratory syndrome and can be fatal. In particular, antiviral drugs that are currently available to treat infection in the respiratory tract have been experienced, but there is a need for new antiviral drugs that are targeted and inhibit coronavirus. The antiviral properties of organic compounds found in nature, especially coumarins, are known and widely studied. Coumarins, which are also metabolites in many medicinal drugs, should be investigated as inhibitors against coronavirus due to their pharmacophore properties (low toxicity and high pharmacokinetic properties). The easy addition of substituents to the chemical structures of coumarins makes these structures unique for the drug design. This study focuses on factors that increase the molecular binding and antiviral properties of coumarins. Molecular docking studies have been carried out to five different proteins (Spike S1-subunit, NSP5, NSP12, NSP15, and NSP16) of the SARS-CoV-2 and two proteins (ACE2 and VKORC1) of human. The best binding scores for 17 coumarins were determined for NSP12 (NonStructural Protein-12). The highest score (-10.01 kcal/mol) in the coumarin group is 2-morpholinoethan-1-amine substituted coumarin. Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) analyses of selected ligand-protein complexes were performed. The binding energies in each 5 ns were calculated and it was found that the interaction between ligand and target protein were stable. Communicated by Ramaswamy H. Sarma
  • Küçük Resim Yok
    Öğe
    Structural characterization and biological evaluation of uracil-appended benzylic amines as acetylcholinesterase and carbonic anhydrase I and II inhibitors
    (Elsevier, 2023) Bulut, Zafer; Abul, Nurgul; Poslu, Ayse Halic; Gulcin, Ilhami; Ece, Abdulilah; Ercag, Erol; Koz, Gamze
    A series of novel uracil-appended benzylic amines were synthesized through reductive amination with moderate to good yields (30-84% yields). In situ prepared 5-(arylidene)-6-aminouracils with the condensation reaction between 5,6-diamino-1,3-dimethyluracil and substituted salicylaldehydes were reduced by excess sodium borohydride. All of the compounds were characterized using FT-IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. The inhibition abilities of novel uracil-appended benzylic amines (1-9) were evaluated against acetylcholinesterase (AChE) and human carbonic anhydrase I and II (hCA I and II) isoenzymes that are linked to some global disorders such as Alzheimer's disease (AD), epilepsy, diabetes and glaucoma. The compounds exhibited inhibition profiles with K-i values ranging from 2.28 +/- 0.41 nM to 5.25 +/- 0.75 nM for AChE, 36.10 +/- 5.22-110.31 +/- 54.81 nM for hCA I and 16.33 +/- 4.91-72.03 +/- 28.86 for hCA II. Tacrine was used as a reference inhibitor for AChE and exhibited a K-i value of 2.59 +/- 0.92 nM against the AChE enzyme. On the other hand, Acetazolamide was used as a standard inhibitor towards hCA I and hCA II isoforms with K-i values of 31.38 +/- 8.56 nM and 18.72 +/- 1.67 nM, respectively. The results of enzyme inhibition associated with some global metabolic diseases indicate that novel uracil-appended benzylic amines may have the potential to develop new drugs to treat some common diseases such as Alzheimer's disease (AD), epilepsy and glaucoma. Molecular docking simulations were conducted to explain the binding interactions of compounds with AChE, hCA I and hCA II. Pharmacokinetic profiles were predicted to be within the acceptable ranges. (c) 2023 Elsevier B.V. All rights reserved.