Person: AKDEMİR, ATİLLA
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Publication Metadata only Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain.(2012-10-01) THOMPSON, AJ; de, Graaf; Akdemir, ATİLLA; de, Esch; KOOISTRA, AJ; EDINK, E; LUMMIS, SC; AKDEMİR, ATİLLAA hierarchical in silico screening procedure using the crystal structure of an agonist bound chimeric α7/Ls-AChBP protein was successfully applied to both proprietary and commercial databases containing drug-like molecules. An overall hit rate of 26% (pK(i) ≥5.0) was obtained, with an even better hit rate of 35% for the commercial compound collection. Structurally novel and diverse ligands were identified. Binding studies with [(3)H]epibatidine on chimeric α7/5-HT(3) receptors yielded submicromolar inhibition constants for identified hits. Compared to a previous screening procedure that utilized the wild type Ls-AChBP crystal structure, the current study shows that the recently obtained α7/Ls-AChBP chimeric protein crystal structure is a better template for the identification of novel α7 receptor ligands.Publication Metadata only Fragment growing induces conformational changes in acetylcholine-binding protein: a structural and thermodynamic analysis.(2011-04-13T00:00:00Z) SIXMA, TK; SMIT, AB; Akdemir, ATİLLA; de, Esch; LEURS, R; van, Muijlwijk-Koezen; van, Nierop; JANSSEN, E; van, Elk; ZUIDERVELD, O; NAHAR, T; RETRA, K; RUCKTOOA, P; EDINK, E; AKDEMİR, ATİLLAPublication Metadata only Abietane diterpenoids as butyrylcholinesterase inhibitors from Salvia species(2012-08-01) Topcu, GÜLAÇTI; Akdemir, ATİLLA; Öztürk, Mahmut Serdar; Boğa, Miray; Kola, U.; TOPÇU, GÜLAÇTI; AKDEMİR, ATİLLAPublication Open Access The neutralization effect of montelukaston SARS-CoV-2 is shown by multiscale in silicosimulations and combined in vitro studies(2021-10-19T00:00:00Z) Durdagi, Serdar; Avsar, Timucin; Orhan, Muge Didem; Serhatli, Muge; Balcioglu, Bertan Koray; Ozturk, Hasan Umit; Kayabolen, Alisan; Cetin, Yuksel; Aydinlik, Seyma; Bagci-Onder, Tugba; Tekin, Saban; Demirci, Hasan; Guzel, Mustafa; Akdemir, ATİLLA; Calis, Seyma; Oktay, Lalehan; Tolu, Ilayda; Butun, Yasar Enes; Erdemoglu, Ece; Olkan, Alpsu; Tokay, Nurettin; Işık, Şeyma; Ozcan, Aysenur; Acar, Elif; Buyukkilic, Sehriban; Yumak, Yesim; AKDEMİR, ATİLLASmall molecule inhibitors have previously been investigated in different studies as possible therapeutics in the treatment of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). In the current drug repurposing study, we identified the leukotriene (D4) receptor antagonist montelukast as a novel agent that simultaneously targets two important drug targets of SARS-CoV-2. We initially demonstrated the dual inhibition profile of montelukast through multiscale molecular modeling studies. Next, we characterized its effect on both targets by different in vitro experiments including the enzyme (main protease) inhibition-based assay, surface plasmon resonance (SPR) spectroscopy, pseudovirus neutralization on HEK293T/hACE2+TMPRSS2, and virus neutralization assay using xCELLigence MP real-time cell analyzer. Our integrated in silico and in vitro results confirmed the dual potential effect of montelukast both on the main protease enzyme inhibition and virus entry into the host cell (spike/ACE2). The virus neutralization assay results showed that SARS-CoV-2 virus activity was delayed with montelukast for 20 h on the infected cells. The rapid use of new small molecules in the pandemic is very important today. Montelukast, whose pharmacokinetic and pharmacodynamic properties are very well characterized and has been widely used in the treatment of asthma since 1998, should urgently be completed in clinical phase studies and, if its effect is proved in clinical phase studies, it should be used against coronavirus disease 2019 (COVID-19).Publication Metadata only A novel library of saccharin and acesulfame derivatives as potent and selective inhibitors of carbonic anhydrase IX and XII isoforms.(2016-03-01) CERUSO, M; SECCI, D; De, Monte; MOLLICA, A; SOBOLEV, AP; Akdemir, ATİLLA; SUPURAN, CT; GUGLIELMI, P; De, Cosmi; CODISPOTI, R; CARRADORI, S; AKDEMİR, ATİLLAPublication Metadata only Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors.(2011-10-15T00:00:00Z) RUCKTOOA, P; JONGEJAN, A; Akdemir, ATİLLA; de, Esch; de, Graaf; LEURS, R; SMIT, AB; BERTRAND, D; SIXMA, TK; BERTRAND, S; ELK, RV; AKDEMİR, ATİLLAPublication Metadata only Synthesis of a new series of dithiocarbamates with effective human carbonic anhydrase inhibitory activity and antiglaucoma action.(2015-05-15) LANZI, C; SUPURAN, CT; MASINI, E; CARTA, F; VULLO, D; ISIK, S; SCOZZAFAVA, A; BOZDAG, M; Akdemir, ATİLLA; AKDEMİR, ATİLLAPublication Open Access The extremo-α-carbonic anhydrase (CA) from Sulfurihydrogenibium azorense, the fastest CA known, is highly activated by amino acids and amines.(2013-02-15) CARGINALE, V; CAPASSO, C; SUPURAN, CT; VULLO, D; De, Luca; SCOZZAFAVA, A; ROSSI, M; Akdemir, ATİLLA; AKDEMİR, ATİLLAPublication Metadata only Exploring new Probenecid-based carbonic anhydrase inhibitors: Synthesis, biological evaluation and docking studies.(2015-09-01) MOLLICA, A; COSTANTE, R; Akdemir, ATİLLA; CARRADORI, S; STEFANUCCI, A; MACEDONIO, G; CERUSO, M; SUPURAN, CT; AKDEMİR, ATİLLAPublication Metadata only The Search for Novel 3-hydroxyflavones with Anticholinergic Activity.(2015-06-16) Öztürk, Turan; Akdemir, ATİLLA; TOPÇU, GÜLAÇTI; BÜTÜN, BURCU; AKDEMİR, ATİLLA; TOPÇU, GÜLAÇTI