Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M. Salman; Zaid Al-Obaidi; Philip Kitchen; Andrea Loreto; Roslyn M. Bill; Richard Wade-Martins

doi:10.3390/ijms22094688

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M. Salman^*
, Zaid Al-Obaidi
, Philip Kitchen
, Andrea Loreto
, Roslyn M. Bill
, Richard Wade-Martins^*

^*Corresponding author for this work

Department of Physiology, Anatomy and Genetics, University of Oxford, Parks Road, Oxford OX1 3QX, UK; Oxford Parkinson’s Disease Centre, University of Oxford, South Parks Road, Oxford OX1 3QX, UK
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Alkafeel, Najaf 54001, Iraq; Department of Chemistry and Biochemistry, College of Medicine, University of Kerbala, Karbala 56001, Iraq
Department of Physiology, Anatomy and Genetics, University of Oxford, Parks Road, Oxford OX1 3QX, UK; John Van Geest Centre for Brain Repair, University of Cambridge, Cambridge CB2 0PY, UK

Research output: Contribution to journal › Review article › peer-review

115 Citations (Scopus)

138 Downloads (Pure)

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.

Original language	English
Article number	4688
Journal	International Journal of Molecular Sciences
Volume	22
Issue number	9
DOIs	https://doi.org/10.3390/ijms22094688
Publication status	Published - 28 Apr 2021

Bibliographical note

© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Keywords

Alzheimer’s disease
Amyotrophic lateral sclerosis
Brain diseases
CADD
CNS disorders
Dementia
Drug discovery
Huntington’s disease
Neurodegeneration
Parkinson’s disease

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10.3390/ijms22094688Licence: CC BY 3.0

Advances in Applying Computer-Aided Drug Design
© 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Final published version, 928 KBLicence: CC BY 3.0

Cite this

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title = "Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases",

abstract = "Neurodegenerative diseases (NDs) including Alzheimer{\textquoteright}s disease, Parkinson{\textquoteright}s disease, amyotrophic lateral sclerosis, and Huntington{\textquoteright}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.",

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note = "{\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).",

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AU - Bill, Roslyn M.

AU - Wade-Martins, Richard

N1 - © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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AB - 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.

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KW - Amyotrophic lateral sclerosis

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KW - CNS disorders

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KW - Parkinson’s disease

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ER -

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Abstract

Bibliographical note

Keywords

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