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In Silico Techniques: Powerful Tool for the Development of Therapeutics

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Functional Foods and Therapeutic Strategies for Neurodegenerative Disorders

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Abstract

Drug discovery process develops drugs from candidate molecules to use in clinical practice. Generally, the discovery of successful therapeutics is an expensive, time-consuming process and require huge manpower. In this connection, the computer-aided drug design (CADD) came to the attention of researchers because of the reduced process time, effort, and cost. The CADD started in the nineteenth century and now it became a crucial part of therapeutic development. In this regard, many approaches have evolved in the CADD for the discovery of novel therapeutics. Development of therapeutics involve identifying a specific therapeutic target protein of the disease and discovering a therapeutic ligand molecule. Screening of drug candidate compounds against therapeutic targets is crucial in CADD, which is possible by ligand-based virtual screening (LS-VS) or structure-based virtual screening (SB-VS). There are many interconnected approaches involved in CADD; they are homology modeling, ADME analysis, molecular docking, molecular dynamics simulation, and free energy calculations. Neurodegenerative diseases (NDD) are the most devastating diseases of the old-aged population. The discovery of novel therapeutics to NDDs is highly complicated because of nervous system complexity, lack of methods to study therapeutic action in the central nervous system (CNS), and unavailable methods to confirm therapeutic drug molecules could cross the blood-brain barrier (BBB). In this regard, in silico CADD addressed the above difficulties in the discovery of therapeutics for NDDs using various mathematical models. Most of the successful drug designs for NDDs are using in silico methods and are validated by in vivo and in vitro studies to make them available in the market in a short period with less cost. Currently, in silico techniques are effectively used for the development of therapeutics.

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Abbreviations

2D:

2 Dimensional

3D:

3 Dimensional

AChE:

Acetylcholine esterase

AD:

Alzheimer's disease

ADMET:

Absorption Diffusion Metabolism Excretion Toxicity

ALS:

Amyotrophic lateral sclerosis

BACE1:

β-site amyloid precursor protein cleaving enzyme 1

BBB:

Blood brain barrier

CADD:

Computer-aided drug design

EM:

Electron microscopy

GSK3β:

Glycogen synthase kinase 3β

HD:

Huntington's disease

IUPAC:

International Union of Pure and Applied Chemistry

LB-VS:

Ligand-Based Virtual Screening

MD:

Molecular dynamics

NDD:

Neurodegenerative diseases

NMDA:

N-methyl-d-aspartate

NMR:

Nuclear magnetic resonance

PD:

Parkinson's disease

QSAR:

Quantitative Structure-Activity Relationship

SAR:

Structure-activity relation

SB-VS:

Structure-Based Virtual Screening

TB-VS:

Target-Based Virtual Screening

USD:

United States dollar

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Authors and Affiliations

  1. Department of Zoology, School of Biological Sciences, Central University of Kerala, Thejaswini Hills, Kasaragod, Kerala, India

    Kizhakke P. Anupama, Anet Antony, Olakkaran Shilpa & Hunasanahally P. Gurushankara

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  1. Kizhakke P. Anupama
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  2. Anet Antony
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  3. Olakkaran Shilpa
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  4. Hunasanahally P. Gurushankara
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Correspondence to Hunasanahally P. Gurushankara .

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Editors and Affiliations

  1. Department of Marine Biology, Microbiology and Biochemistry, School of Marine Sciences, Cochin University of Science and Technology, Cochin, Kerala, India

    Preetham Elumalai

  2. School of Ocean Science and Technology, Kerala University of Fisheries and Ocean Studies, Cochin, Kerala, India

    Sreeja Lakshmi

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Anupama, K.P., Antony, A., Shilpa, O., Gurushankara, H.P. (2022). In Silico Techniques: Powerful Tool for the Development of Therapeutics. In: Elumalai, P., Lakshmi, S. (eds) Functional Foods and Therapeutic Strategies for Neurodegenerative Disorders. Springer, Singapore. https://doi.org/10.1007/978-981-16-6703-9_11

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