Person: ŞENOL, HALIL
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Synthesis and Comprehensive in Vivo Activity Profiling of Olean-12-en-28-ol, 3β-Pentacosanoate in Experimental Autoimmune Encephalomyelitis: A Natural Remyelinating and Anti-Inflammatory Agent
Bazı Yeni 1,2,3-Triazol-arilidenhidrazid Hibrit Bileşiklerinin Sentezi ve Anti-mikrobiyal Etkinliklerinin Belirlenmesi
Novel Thiosemicarbazone and Thiazolidin‐4‐one Derivatives Containing Vanillin Core: Synthesis, Characterization and Anticancer Activity Studies
Novel Chalcone Derivatives of Ursolic Acid as Acetylcholinesterase Inhibitors: Synthesis, Characterization, Biological Activity, ADME prediction, Molecular Docking and Molecular Dynamics Studies
Synthesis, Characterization and Molecular Docking Studies of Highly Selective New Hydrazone Derivatives of Anthranilic Acid and Their Ring Closure Analogue Quinazolin-4(3H)-ones Against Lung Cancer Cells A549
Synthesis and Evaluation of Quinazolin-4(3H)-one Derivatives as Multitarget Metabolic Enzyme Inhibitors: A Biochemistry-Oriented Drug Design
In this study, imines bearing quinazolin-4(3H)-one were synthesized and their inhibitory properties were investigated against some metabolic enzymes including Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), & alpha;-Glycosidase (& alpha;-Gly), and human Carbonic Anhydrase I-II (hCA I-II). All compounds had inhibitory strength with K-i values in the range of 38.55 & PLUSMN;4.08-159.05 & PLUSMN;10.68 nM and 41.04 & PLUSMN;6.73-177.12 & PLUSMN;8.06 nM against hCA I and hCA-II, respectively in comparison to the standard acetazolamide (AZA) K-i=125.15 & PLUSMN;0.78 nM (for hCA-I) and K-i=148.75 & PLUSMN;0.92 nM (for hCA-II). The compounds showed potent inhibitory activity against & alpha;-Gly enzyme with IC50 value 0.34-2.28 nM (standard inhibitor acarbose (ACR): 3.18 nM). Also, these analogs had potent inhibitory strength with K-i values in the range of 4.20 & PLUSMN;0.15-26.10 & PLUSMN;2.36 nM against AChE and 1.22 & PLUSMN;0.05-16.09 & PLUSMN;0.88 nM against BChE in comparison to the standard tacrine (TAC) K-i=37.62 & PLUSMN;6.86 nM (for AChE) and K-i=26.75 & PLUSMN;5.79 nM (for BChE). Additionally, the molecular docking and molecular dynamics simulation study was carried out for the determination of ligand-enzyme interactions. The docking scores of the most active compound were calculated as -7.31, -7.59, -6.66, -6.93 and -7.11 kcal/mol for AChE, BChE, hCA I, hCA II, and & alpha;-Gly, respectively.
Synthesis and anticancer activity of novel derivatives of α,β‐unsaturated ketones based on oleanolic acid: in vitro and in silico studies against prostate cancer cells
Herein, new derivatives of α,β-unsaturated ketones based on oleanolic acid (4 a-i) were designed, synthesized, characterized, and tested against human prostate cancer (PC3). According to the in vitro cytotoxic study, title compounds (4 a-i) showed significantly lower toxicity toward healthy cells (HUVEC) in comparison with the reference drug doxorubicin. The compounds with the lowest IC50 values on PC3 cell lines were 4 b (7.785 μM), 4 c (8.869 μM), and 4 e (8.765 μM). The results of the ADME calculations showed that the drug-likeness parameters were within the defined ranges according to Lipinski's and Jorgensen's rules. For the most potent compounds 4 b, 4 c, and 4 e, a molecular docking analysis using the induced fit docking (IFD) protocol was performed against three protein targets (PARP, PI3K, and mTOR). Based on the IFD scores, compound 4 b had the highest calculated affinity for PARP1, while compound 4 c had higher affinities for mTOR and PI3K. The MM-GBSA calculations showed that the most potent compounds had high binding affinities and formed stable complexes with the protein targets. Finally, a 50 ns molecular dynamics simulation was performed to study the behavior of protein target complexes under in silico physiological conditions.