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 Kitchen⁵, Andrea Loreto^{1 6}, Roslyn M Bill⁵, Richard Wade-Martins^{1 2}

Affiliations

¹ Department of Physiology, Anatomy and Genetics, University of Oxford, Parks Road, Oxford OX1 3QX, UK.
² Oxford Parkinson's Disease Centre, University of Oxford, South Parks Road, Oxford OX1 3QX, UK.
³ Department of Pharmaceutical Chemistry, College of Pharmacy, University of Alkafeel, Najaf 54001, Iraq.
⁴ Department of Chemistry and Biochemistry, College of Medicine, University of Kerbala, Karbala 56001, Iraq.
⁵ School of Biosciences, College of Health and Life Sciences, Aston University, Aston Triangle, Birmingham B4 7ET, UK.
⁶ John Van Geest Centre for Brain Repair, University of Cambridge, Cambridge CB2 0PY, UK.

PMID:33925236
PMCID: PMC8124449
DOI: 10.3390/ijms22094688

Review

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Mootaz M Salman et al. Int J Mol Sci.2021.

.2021 Apr 28;22(9):4688.

doi: 10.3390/ijms22094688.

Authors

Mootaz M Salman^{1 2}, Zaid Al-Obaidi^{3 4}, Philip Kitchen⁵, Andrea Loreto^{1 6}, Roslyn M Bill⁵, Richard Wade-Martins^{1 2}

Affiliations

¹ Department of Physiology, Anatomy and Genetics, University of Oxford, Parks Road, Oxford OX1 3QX, UK.
² Oxford Parkinson's Disease Centre, University of Oxford, South Parks Road, Oxford OX1 3QX, UK.
³ Department of Pharmaceutical Chemistry, College of Pharmacy, University of Alkafeel, Najaf 54001, Iraq.
⁴ Department of Chemistry and Biochemistry, College of Medicine, University of Kerbala, Karbala 56001, Iraq.
⁵ School of Biosciences, College of Health and Life Sciences, Aston University, Aston Triangle, Birmingham B4 7ET, UK.
⁶ John Van Geest Centre for Brain Repair, University of Cambridge, Cambridge CB2 0PY, UK.

PMID:33925236
PMCID: PMC8124449
DOI: 10.3390/ijms22094688

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.

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflict of interest.

Figures

**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**
Overview of molecular mechanisms and drug targets (red text) in Alzheimer’s, Parkinson’s, ALS, and Huntington’s diseases. Figure made usingBiorender.com, accessed on 28 April 2021.

See this image and copyright information in PMC

Cited by

Review of Alzheimer's disease drugs and their relationship with neuron-glia interaction.
Ajenikoko MK, Ajagbe AO, Onigbinde OA, Okesina AA, Tijani AA.Ajenikoko MK, et al.IBRO Neurosci Rep. 2022 Nov 19;14:64-76. doi: 10.1016/j.ibneur.2022.11.005. eCollection 2023 Jun.IBRO Neurosci Rep. 2022.PMID:36593897Free PMC article.Review.
Advances in Cholinesterase Inhibitor Research-An Overview of Preclinical Studies of Selected Organoruthenium(II) Complexes.
Žužek MC.Žužek MC.Int J Mol Sci. 2024 Aug 21;25(16):9049. doi: 10.3390/ijms25169049.Int J Mol Sci. 2024.PMID:39201735Free PMC article.Review.
Modulation of lymphatic transport in the central nervous system.
Li W, Chen D, Liu N, Luan Y, Zhu S, Wang H.Li W, et al.Theranostics. 2022 Jan 1;12(3):1117-1131. doi: 10.7150/thno.66026. eCollection 2022.Theranostics. 2022.PMID:35154477Free PMC article.Review.
A Novel Rodent Model of Hypertensive Cerebral Small Vessel Disease with White Matter Hyperintensities and Peripheral Oxidative Stress.
Guy R, Volkman R, Wilczynski E, Yagil C, Yagil Y, Findler M, Auriel E, Nevo U, Offen D.Guy R, et al.Int J Mol Sci. 2022 May 25;23(11):5915. doi: 10.3390/ijms23115915.Int J Mol Sci. 2022.PMID:35682594Free PMC article.
Screening and Isolation of Potential Anti-Inflammatory Compounds fromSaxifraga atrata via Affinity Ultrafiltration-HPLC and Multi-Target Molecular Docking Analyses.
Li G, Fang Y, Ma Y, Dawa Y, Wang Q, Gan J, Dang J.Li G, et al.Nutrients. 2022 Jun 9;14(12):2405. doi: 10.3390/nu14122405.Nutrients. 2022.PMID:35745138Free PMC article.

See all "Cited by" articles

References

1. Maciejczyk M., Zalewska A. Salivary redox biomarkers in selected neurodegenerative diseases. J. Clin. Med. 2020;9:497. doi: 10.3390/jcm9020497. - DOI - PMC - PubMed
1. Rabanel J.-M., Perrotte M., Ramassamy C. Nanobiotechnology in Neurodegenerative Diseases. Springer; Berlin/Heidelberg, Germany: 2019. Nanotechnology at the Rescue of Neurodegenerative Diseases: Tools for Early Diagnostic; pp. 19–48.
1. Sehgal S.A., Hammad M.A., Tahir R.A., Akram H.N., Ahmad F. Current Therapeutic Molecules and Targets in Neurodegenerative Diseases Based on in silico Drug Design. Curr. Neuropharmacol. 2018;16:649–663. doi: 10.2174/1570159X16666180315142137. - DOI - PMC - PubMed
1. Livingston G., Huntley J., Sommerlad A., Ames D., Ballard C., Banerjee S., Brayne C., Burns A., Cohen-Mansfield J., Cooper C. Dementia prevention, intervention, and care: 2020 report of the Lancet Commission. Lancet. 2020;396:413–446. doi: 10.1016/S0140-6736(20)30367-6. - DOI - PMC - PubMed
1. Prince M., Knapp M., Guerchet M., McCrone P., Prina M., Comas-Herrera A., Wittenberg R., Adelaja B., Hu B., King D. Dementia UK: Update. Alzheimers Society; Belfast, UK: 2014. pp. 1–136.

Publication types

Actions

MeSH terms

Actions
Actions
Actions
Actions
Actions
Actions
Actions
Actions
Actions

Related information

Grants and funding

LinkOut - more resources

Full Text Sources
Other Literature Sources
- scite Smart Citations
Medical
- MedlinePlus Health Information

Movatterモバイル変換

Account

Save citation to file

Email citation

Add to Collections

Add to My Bibliography

Your saved search

Create a file for external citation management software

Your RSS Feed

Full text links

Actions

Share

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Affiliations

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

Authors

Affiliations

Abstract

Conflict of interest statement

Figures

Similar articles

Cited by

References

Publication types

MeSH terms

Related information

Grants and funding

LinkOut - more resources

Full Text Sources

Other Literature Sources

Medical