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ISSN 2063-5346
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IN SILICO EVALUATION OF ANTI CHOLINESTERASE ACTIVITY OF NOVEL ACRIDINE SCAFFOLDS

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Magesh M , Poornima M , Shalini S , Mohamed imath M, Mohan raj K, ThirushaKM ,Mahalakshmi D
» doi: 10.31838/ecb/2023.12.6.17

Abstract

Novel anti-butyrylcholinesterase inhibitors comprising acridine derivatives were developed and molecular docking studies were performed on these compounds. The docking study demonstrated that the proposed compounds interact with the targeted enzyme butyrylcholinesterase in a considerable to moderate manner. PDB:2XQF, which was acquired from the Protein Data Bank, was the protein used for docking investigations. Docking was accomplished using the PyRx 0.9 program. Compounds 11, 12, and 34 (11.1 k/cal), 13, 14, and 15 (11.2 k/cal), 2, 3, 31, and 36 (11.3 k/cal), 1 and 17 (11.4 K/cal), 9 and 18 (11.5 k/cal), and 10 and 16 (11.6K/cal) docked similarly to donepezil (12.76 K/cal). Among them are When compared to the reference medicine, the remaining compounds exhibit excellent to moderate activity. Furthermore, the ADMET prediction findings suggested that these drugs may be less hazardous and have more intriguing pharmacokinetic features

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