The β-carboline analogs as a potent inhibitor for Alzheimer's Disease, molecular docking and dynamics simulation study

• Published in: Arabian Journal of Chemistry
• Main Author: Taha M.; Rahim F.; Khan A.A.; Adalat B.; Imran S.; Alshehri J.M.; Ahmad A.; Khan K.M.; Shah S.A.A.; Uddin N.
• Format: Article
• Language: English
• Published: Elsevier B.V. 2023
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85173583185&doi=10.1016%2fj.arabjc.2023.105300&partnerID=40&md5=2e64cee0e1b440e6eb800367b990407b

The β-carboline scaffold are very potent for encouraging molecular interactions with a wide range of Alzheimer's target. Based on biological importance of carboline nucleus, we have designed a new series of carboline derivatives and screened them for acetyl cholinesterase and butyrylcholinesterase inhibition. The structural interpretation of the synthesized analogs was done by spectroscopic techniques such as 1H NMR, 13C NMR. Almost all analogs of the series exhibited good to moderate inhibition activities. The most potent analog among the series was analog 2 having, three hydroxyl groups on the phenyl ring. The IC50 values for this analog was 0.10 ± 0.01 for acetylcholinesterase and 0.30 ± 0.01 for butyrylcholinesterase. To understand the interactions of this analogs with the active sites of enzyme docking study was also carried out. © 2023 The Author(s)