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Full-Text Articles in Physical Sciences and Mathematics
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Turkish Journal of Chemistry
The excessive activity of acetylcholinesterase enzyme (AChE) causes different neuronal problems, especially dementia and neuronal cell deaths. Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer's disease (AD) these drugs are currently prescribed. However, these inhibitors have various adverse side effects. Therefore, there is a great need for the novel selective AChE inhibitors with fewer adverse side effects for the effective treatment. In this study, combined ligand-based and structure-based virtual screening approaches were used to identify new hit compounds from small molecules library of National Cancer Institute (NCI) …
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Turkish Journal of Chemistry
Since benzo [$b$] thiophene scaffold is one of the privileged structures in drug discovery as this core exhibitsactivities for different biological problems, in this study bis (benzo[$b$]thiophene-2-yl) alkyl methanimine derivatives (1-9) were synthesized by reacting benzo[$b$]thiophene-2-carbaldehyde with diamines. All newly compounds were characterized by IR, $^{1}$H NMR and $^{13}$C NMR spectroscopic methods. Synthesized compounds were investigated using binary QSAR-based models on therapeutic activity prediction of synthesized compounds and they showed high predicted activities in following diseases: bacterial, angina, allergy, depression and obesity. Thus, they were then tested for their antimicrobial and antileishmanial activities as a result of this theoretical study. …
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Turkish Journal of Chemistry
The investigation of carbonic anhydrase and paraoxonase enzyme inhibition properties of water-soluble zinc and gallium phthalocyanine complexes (1 and 2) are reported for the first time. The binding of p-sulfonylphenoxy moieties to the phthalocyanine structure favors excellent solubilities in water, as well as providing an inhibition effect on carbonic anhydrase (CA) I and II isoenzymes and paraoxonase (PON1) enzyme. According to biological activity results, both complexes inhibited hCA I, hCA II, and PON1. Whereas 1 and 2 showed moderate hCA I and hCA II (off-target cytosolic isoforms) inhibitory activity (Ki values of 26.09 μM and 43.11 μM for hCA I …