4-氨基查尔酮衍生物的吸收、分布、代谢和排泄特性、生物活性及分子对接研究：用于治疗阿尔茨海默病、青光眼和癫痫疾病的新类似物
ADME properties, bioactivity and molecular docking studies of 4-amino-chalcone derivatives: new analogues for the treatment of Alzheimer, glaucoma and epileptic diseases.
作者信息
Gürdere Meliha Burcu, Budak Yakup, Kocyigit Umit M, Taslimi Parham, Tüzün Burak, Ceylan Mustafa
机构信息
Department of Chemistry, Faculty of Arts and Sciences, Tokat Gaziosmanpaşa University, 60250 Tokat, Turkey.
Department of Basic Pharmaceutical Sciences, Division of Biochemistry, Faculty of Pharmacy, Sivas Cumhuriyet University, 58140 Sivas, Turkey.
出版信息
In Silico Pharmacol. 2021 May 3;9(1):34. doi: 10.1007/s40203-021-00094-x. eCollection 2021.
UNLABELLED
In this study, in vitro inhibition effects of (E)-1-(4-aminophenyl)-3-(aryl) prop-2-en-1-one (4-amino-chalcones) derivatives (3a-o) on acetylcholinesterase (AChE) enzyme and human erythrocyte carbonic anhydrase I and II isoenzymes (hCA I- II) were investigated. And also, the biological activities of 4-amino-chalcone derivatives against enzymes which names are acetylcholinesterase (PDB ID: 1OCE), human Carbonic Anhydrase I (PDB ID: 2CAB), human carbonic anhydrase II (PDB ID: 3DC3), were compared. After the results obtained, ADME/T analysis was performed in order to use 4-amino-chalcone derivatives as a drug in the future. Effective inhibitors of carbonic anhydrase I and II isozymes (hCAI and II) and acetylcholinesterase (AChE) enzymes with Ki values in the range of 2.55 ± 0.35-11.75 ± 3.57 nM for hCA I, 4.31 ± 0.78-17.55 ± 5.86 nM for hCA II and 96.01 ± 25.34-1411.41 ± 32.88 nM for AChE, respectively, were the 4-amino-chalcone derivatives (3a-o) molecules.
SUPPLEMENTARY INFORMATION
The online version contains supplementary material available at 10.1007/s40203-021-00094-x.
未标注
在本研究中，研究了（E）-1-（4-氨基苯基）-3-（芳基）丙-2-烯-1-酮（4-氨基查尔酮）衍生物（3a-o）对乙酰胆碱酯酶（AChE）以及人红细胞碳酸酐酶I和II同工酶（hCA I-II）的体外抑制作用。此外，还比较了4-氨基查尔酮衍生物对乙酰胆碱酯酶（PDB ID：1OCE）、人碳酸酐酶I（PDB ID：2CAB）、人碳酸酐酶II（PDB ID：3DC3）等酶的生物活性。在获得结果后，进行了ADME/T分析，以便将来将4-氨基查尔酮衍生物用作药物。4-氨基查尔酮衍生物（3a-o）分子是碳酸酐酶I和II同工酶（hCAI和II）以及乙酰胆碱酯酶（AChE）的有效抑制剂，其对hCA I的Ki值范围为2.55±0.35-11.75±3.57 nM，对hCA II的Ki值范围为4.31±0.
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