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Review
. 2021 Apr 28;22(9):4688.
doi: 10.3390/ijms22094688.

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M Salman  1   2 , Zaid Al-Obaidi  3   4 , Philip Kitchen  5 , Andrea Loreto  1   6 , Roslyn M Bill  5 , Richard Wade-Martins  1   2
Affiliations
Review

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M Salman et al. Int J Mol Sci. .

Abstract

Neurodegenerative diseases (NDs) including Alzheimer's disease, Parkinson's disease, amyotrophic lateral sclerosis, and Huntington's disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need is a major global research challenge. Computer-aided drug design (CADD) methods minimize the huge number of ligands that could be screened in biological assays, reducing the cost, time, and effort required to develop new drugs. In this review, we provide an introduction to CADD and examine the progress in applying CADD and other molecular docking studies to NDs. We provide an updated overview of potential therapeutic targets for various NDs and discuss some of the advantages and disadvantages of these tools.

Keywords: Alzheimer’s disease; CADD; CNS disorders; Huntington’s disease; Parkinson’s disease; amyotrophic lateral sclerosis; brain diseases; dementia; drug discovery; neurodegeneration.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(A) Schematic representation of CADD process. (B) Comparison of traditional and computer-aided drug development in terms of time and cost investments.
Figure 2
Figure 2
Overview of molecular mechanisms and drug targets (red text) in Alzheimer’s, Parkinson’s, ALS, and Huntington’s diseases. Figure made using Biorender.com, accessed on 28 April 2021.
See this image and copyright information in PMC

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