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In Silico Studies in Drug Research Against Neurodegenerative Diseases.
Curr Neuropharmacol. 2018; 16(6):664-725.CN

Abstract

BACKGROUND

Neurodegenerative diseases such as Alzheimer's disease (AD), amyotrophic lateral sclerosis, Parkinson's disease (PD), spinal cerebellar ataxias, and spinal and bulbar muscular atrophy are described by slow and selective degeneration of neurons and axons in the central nervous system (CNS) and constitute one of the major challenges of modern medicine. Computeraided or in silico drug design methods have matured into powerful tools for reducing the number of ligands that should be screened in experimental assays.

METHODS

In the present review, the authors provide a basic background about neurodegenerative diseases and in silico techniques in the drug research. Furthermore, they review the various in silico studies reported against various targets in neurodegenerative diseases, including homology modeling, molecular docking, virtual high-throughput screening, quantitative structure activity relationship (QSAR), hologram quantitative structure activity relationship (HQSAR), 3D pharmacophore mapping, proteochemometrics modeling (PCM), fingerprints, fragment-based drug discovery, Monte Carlo simulation, molecular dynamic (MD) simulation, quantum-mechanical methods for drug design, support vector machines, and machine learning approaches.

RESULTS

Detailed analysis of the recently reported case studies revealed that the majority of them use a sequential combination of ligand and structure-based virtual screening techniques, with particular focus on pharmacophore models and the docking approach.

CONCLUSION

Neurodegenerative diseases have a multifactorial pathoetiological origin, so scientists have become persuaded that a multi-target therapeutic strategy aimed at the simultaneous targeting of multiple proteins (and therefore etiologies) involved in the development of a disease is recommended in future.

Authors+Show Affiliations

Chemistry Department, Faculty of Sciences, K.N. Toosi University of Technology, Tehran, Iran.Chemistry Department, Faculty of Sciences, University of Tehran, Tehran, Iran.

Pub Type(s)

Journal Article
Review

Language

eng

PubMed ID

28831921

Citation

Makhouri, Farahnaz Rezaei, and Jahan B. Ghasemi. "In Silico Studies in Drug Research Against Neurodegenerative Diseases." Current Neuropharmacology, vol. 16, no. 6, 2018, pp. 664-725.
Makhouri FR, Ghasemi JB. In Silico Studies in Drug Research Against Neurodegenerative Diseases. Curr Neuropharmacol. 2018;16(6):664-725.
Makhouri, F. R., & Ghasemi, J. B. (2018). In Silico Studies in Drug Research Against Neurodegenerative Diseases. Current Neuropharmacology, 16(6), 664-725. https://doi.org/10.2174/1570159X15666170823095628
Makhouri FR, Ghasemi JB. In Silico Studies in Drug Research Against Neurodegenerative Diseases. Curr Neuropharmacol. 2018;16(6):664-725. PubMed PMID: 28831921.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - In Silico Studies in Drug Research Against Neurodegenerative Diseases. AU - Makhouri,Farahnaz Rezaei, AU - Ghasemi,Jahan B, PY - 2017/01/11/received PY - 2017/07/24/revised PY - 2017/08/16/accepted PY - 2017/8/24/pubmed PY - 2018/10/5/medline PY - 2017/8/24/entrez KW - MD KW - Neurodegenerative diseases KW - QSAR KW - cheminformatics KW - chemometrics KW - in silico drug discovery and design KW - virtual docking KW - virtual screening. SP - 664 EP - 725 JF - Current neuropharmacology JO - Curr Neuropharmacol VL - 16 IS - 6 N2 - BACKGROUND: Neurodegenerative diseases such as Alzheimer's disease (AD), amyotrophic lateral sclerosis, Parkinson's disease (PD), spinal cerebellar ataxias, and spinal and bulbar muscular atrophy are described by slow and selective degeneration of neurons and axons in the central nervous system (CNS) and constitute one of the major challenges of modern medicine. Computeraided or in silico drug design methods have matured into powerful tools for reducing the number of ligands that should be screened in experimental assays. METHODS: In the present review, the authors provide a basic background about neurodegenerative diseases and in silico techniques in the drug research. Furthermore, they review the various in silico studies reported against various targets in neurodegenerative diseases, including homology modeling, molecular docking, virtual high-throughput screening, quantitative structure activity relationship (QSAR), hologram quantitative structure activity relationship (HQSAR), 3D pharmacophore mapping, proteochemometrics modeling (PCM), fingerprints, fragment-based drug discovery, Monte Carlo simulation, molecular dynamic (MD) simulation, quantum-mechanical methods for drug design, support vector machines, and machine learning approaches. RESULTS: Detailed analysis of the recently reported case studies revealed that the majority of them use a sequential combination of ligand and structure-based virtual screening techniques, with particular focus on pharmacophore models and the docking approach. CONCLUSION: Neurodegenerative diseases have a multifactorial pathoetiological origin, so scientists have become persuaded that a multi-target therapeutic strategy aimed at the simultaneous targeting of multiple proteins (and therefore etiologies) involved in the development of a disease is recommended in future. SN - 1875-6190 UR - https://www.unboundmedicine.com/medline/citation/28831921/In_Silico_Studies_in_Drug_Research_Against_Neurodegenerative_Diseases_ L2 - https://www.ingentaconnect.com/openurl?genre=article&issn=1570-159X&volume=16&issue=6&spage=664&aulast=Makhouri DB - PRIME DP - Unbound Medicine ER -