Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies-Reference-Cited by-同舟云学术

Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies

Published:2024-02-17 Issue:1 Volume:12 Page:
ISSN:2193-9616
Container-title:In Silico Pharmacology
language:en
Short-container-title:In Silico Pharmacol.

Author:

Kumar Hitesh,Datusalia Ashok Kumar,Khatik Gopal L.

Publisher

Springer Science and Business Media LLC

Link

https://link.springer.com/content/pdf/10.1007/s40203-024-00189-1.pdf

Reference29 articles.

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3. BIOVIA, Dassault Systèmes, BIOVIA Discovery Studio 2022; San Diego.

4. Cheung GW, Cooper-Thomas HD, Lau RS, Wang LC (2023) Reporting reliability, convergent and discriminant validity with structural equation modeling: a review and best-practice recommendations. Asia Pac J Manag. https://doi.org/10.1007/s10490-023-09871-y

5. Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7(1):42717. https://doi.org/10.1038/srep42717

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1. Structural and molecular features of acetylcholinesterase targeting small molecules: leveraging in silico tools to combat Alzheimer's disease;New Journal of Chemistry;2024