Version 1
: Received: 18 August 2021 / Approved: 19 August 2021 / Online: 19 August 2021 (12:05:34 CEST)
How to cite:
Kumar, D.; Bhagat, S. In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease. Preprints2021, 2021080403. https://doi.org/10.20944/preprints202108.0403.v1
Kumar, D.; Bhagat, S. In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease . Preprints 2021, 2021080403. https://doi.org/10.20944/preprints202108.0403.v1
Kumar, D.; Bhagat, S. In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease. Preprints2021, 2021080403. https://doi.org/10.20944/preprints202108.0403.v1
APA Style
Kumar, D., & Bhagat, S. (2021). In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease<strong> </strong>. Preprints. https://doi.org/10.20944/preprints202108.0403.v1
Chicago/Turabian Style
Kumar, D. and Sanjana Bhagat. 2021 "In-Silico Study of Some Natural Plant Phyto-compounds for the Identification of Novel Potent Cholinesterase Inhibitors Against Alzheimer Disease<strong> </strong>" Preprints. https://doi.org/10.20944/preprints202108.0403.v1
Abstract
The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer’s disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Docking's study showed that Glabridin, Isorosmanol, Quercetin, Honokiol, Eckol, Sargaquinoic acid, and Ginsedosides revealed strong binding affinity with the enzyme. Moreover, The ADMET profiling and physicochemical properties of the selected compounds are evaluated using the Molinspiration and Data warrior software. By showing a strong binding affinity value, positive bioactivity score, and good pharmacokinetic properties, the top compound was determined. After evaluation with all parameters, the compound Glabridin and Ginsedosides show the most potent inhibitory effect towards the acetylcholinesterase, so this compound could be used as a novel is required to treat Alzheimer's disease.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
