Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor

Molecular modelling has been proved to accelerate and guide drug design by providing an understanding about biomolecular system at the atomic level. A molecular modelling application involving two virtual screening methods to facilitate the drug design for finding Acetylcholinesterase (AChE) inhibit...

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Main Author:	Muhammad, Erma Fatiha
Format:	Thesis
Language:	English
Published:	2022
Subjects:	RS1-441 Pharmacy and materia medica
Online Access:	http://eprints.usm.my/59687/1/24%20Pages%20from%20ERMA%20FATIHA%20BINTI%20MUHAMMAD%20-%20TESIS.pdf
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spelling	my-usm-ep.596872023-12-15T02:14:23Z Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor 2022-08 Muhammad, Erma Fatiha RS1-441 Pharmacy and materia medica Molecular modelling has been proved to accelerate and guide drug design by providing an understanding about biomolecular system at the atomic level. A molecular modelling application involving two virtual screening methods to facilitate the drug design for finding Acetylcholinesterase (AChE) inhibitors was carried out in this study. There are two virtual screening methods were presented in this study which are the hierarchircal and fragment based virtual screening. Hierarchircal virtual screening (HVS) method involved a shape similarity screening that combined with molecular docking calculation and visual inspection allowed the identification of 1, 2, 4-triazolylthioethanone as a novel class of AChE inhibitors. In the first step of HVS, shape similarity screening was used to find compounds that having similar shape to donepezil. About 920 shortlisted compounds was discovered of having similar shape as donepezil according on “ShapeTanimoto” scores. In the next step, molecular docking was performed and resulted about 73 shortlisted compounds which having the docking and ΔMM/GBSA energies values ranging from -13.35 to -5.35 kcal/mol and - 30.72 to -86.26 kcal/mol, respectively. Further, all shortlisted compounds were visually inspected based on their shape and binding interactions with AChE binding pocket. 2022-08 Thesis http://eprints.usm.my/59687/ http://eprints.usm.my/59687/1/24%20Pages%20from%20ERMA%20FATIHA%20BINTI%20MUHAMMAD%20-%20TESIS.pdf application/pdf en public phd doctoral Perpustakaan Hamzah Sendut Pusat Pengajian Sains Farmasi
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	RS1-441 Pharmacy and materia medica
spellingShingle	RS1-441 Pharmacy and materia medica Muhammad, Erma Fatiha Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
description	Molecular modelling has been proved to accelerate and guide drug design by providing an understanding about biomolecular system at the atomic level. A molecular modelling application involving two virtual screening methods to facilitate the drug design for finding Acetylcholinesterase (AChE) inhibitors was carried out in this study. There are two virtual screening methods were presented in this study which are the hierarchircal and fragment based virtual screening. Hierarchircal virtual screening (HVS) method involved a shape similarity screening that combined with molecular docking calculation and visual inspection allowed the identification of 1, 2, 4-triazolylthioethanone as a novel class of AChE inhibitors. In the first step of HVS, shape similarity screening was used to find compounds that having similar shape to donepezil. About 920 shortlisted compounds was discovered of having similar shape as donepezil according on “ShapeTanimoto” scores. In the next step, molecular docking was performed and resulted about 73 shortlisted compounds which having the docking and ΔMM/GBSA energies values ranging from -13.35 to -5.35 kcal/mol and - 30.72 to -86.26 kcal/mol, respectively. Further, all shortlisted compounds were visually inspected based on their shape and binding interactions with AChE binding pocket.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Muhammad, Erma Fatiha
author_facet	Muhammad, Erma Fatiha
author_sort	Muhammad, Erma Fatiha
title	Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
title_short	Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
title_full	Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
title_fullStr	Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
title_full_unstemmed	Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor
title_sort	hierarchical and fragment based virtual screening approaches in the discovery of potent acetylcholinesterase inhibitor
granting_institution	Perpustakaan Hamzah Sendut
granting_department	Pusat Pengajian Sains Farmasi
publishDate	2022
url	http://eprints.usm.my/59687/1/24%20Pages%20from%20ERMA%20FATIHA%20BINTI%20MUHAMMAD%20-%20TESIS.pdf
_version_	1794024035180347392

Hierarchical And Fragment Based Virtual Screening Approaches In The Discovery Of Potent Acetylcholinesterase Inhibitor

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