| Molecular docking and ADMET analysis of carvacrol as a β-secretase inhibitor for Alzheimer's disease |
| کد مقاله : 1228-ICOC |
| نویسندگان |
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طوبی عبدی زاده * شهرکرد-دانشگاه علوم پزشکی شهرکرد. |
| چکیده مقاله |
| Subject: Alzheimer’s disease (AD) is a well-known neurological disorder associated with amnesia and aphasia [1]. Beta-secretase is the enzyme that is the crucial cause of Aβ (amyloid beta) production, which has a pathological role in amnesia, and its inhibition plays a pivotal role in treating Alzheimer's disease [2]. Carvacrol, as a phenolic monoterpenoid found in some plants, is known for an extensive range of biological activities [3]. Objective: The present study aims to perform molecular docking of carvacrol compound with Beta-secretase to determine a possible inhibitor of this protein in Alzheimer’s disease treatment. Methods: Carvacrol compound was obtained in sdf format using the PubChem database. The structure of Beta-secretase was retrieved from the PDB database and saved in pdb format. Then, using Autodock software, molecular docking was performed between the carvacrol and the active site of the enzyme. Finally, the study of the pharmacokinetics and toxicity of carvacrol was done using online databases. Results: Docking analysis showed strong binding affinity of carvacrol to Beta-secretase, with a binding energy of -5.17 kcal/mol. According to docking results, carvacrol binds strongly with some of the amino acid residues in the active site of Beta-secretase, such as Thr72, Tyr198, Leu30, Tyr71, and Ile118. The carvacrol molecule revealed good pharmacokinetic and toxicological results, showing no warnings of mutagenicity and/or carcinogenicity. Conclusions: In silico studies and result analysis suggest that carvacrol may be able to inhibit the Beta-secretase enzyme. Further, in-vivo studies are needed to validate the therapeutic potential of carvacrol in Alzheimer’s disease. |
| کلیدواژه ها |
| Alzheimer’s disease, Carvacrol, Molecular docking |
| وضعیت: پذیرفته شده |