Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2018;16(6):740-748.
doi: 10.2174/1570159X15666171016163510.

Computer Aided Drug Design and its Application to the Development of Potential Drugs for Neurodegenerative Disorders

Mohammad Hassan Baig  1 , Khurshid Ahmad  1 , Gulam Rabbani  1 , Mohd Danishuddin  2 , Inho Choi  1
Affiliations
Review

Computer Aided Drug Design and its Application to the Development of Potential Drugs for Neurodegenerative Disorders

Mohammad Hassan Baig et al. Curr Neuropharmacol. 2018.

Abstract

Background: Neurodegenerative disorders (NDs) are diverse group of disorders characterized by escalating loss of neurons (structural and functional). The development of potential therapeutics for NDs presents an important challenge, as traditional treatments are inefficient and usually are unable to stop or retard the process of neurodegeneration. Computer-Aided Drug Design (CADD) has emerged as an efficient means of developing candidate drugs for the treatment of many disease types. Applications of CADD approach to drug discovery are progressing day by day. The recent tendency in drug design is to rationally design potent therapeutics with multi-targeting effects, higher efficacies, and fewer side effects, especially in terms of toxicity.

Methods: A wide literature search was performed for writing this review. An updated view on different types of NDs, their effect on human population and a brief introduction to CADD, various approaches involved in this technique, ranging from structural-based to ligand-based drug design has been discussed. The successful application of CADD approaches for the treatment of neurodegenerative disorders is also included in this review.

Results: In this review, we have briefly described about CADD and its use in the development of the therapeutic drug candidates against NDs. The successful applications, limitations and future prospects of this approach have also been discussed.

Conclusion: CADD can assist researchers studying interactions between drugs and receptors. We believe this review will be helpful for better understanding of CADD and its applications towards the discovery of new drug candidates against various fatal NDs.

Keywords: CADD; LBDD; NDs; QSAR; SBDD; homology modeling; molecular docking..

PubMed Disclaimer

Figures

Fig. (1)
Fig. (1)
Overview of CADD process.
Fig. (2)
Fig. (2)
Various approaches applied in CADD.
Fig. (3)
Fig. (3)
Basic principle of molecular docking.
See this image and copyright information in PMC

References

    1. Madonna R., Novo G., Balistreri C.R. Cellular and molecular basis of the imbalance between vascular damage and repair in ageing and age-related diseases: As biomarkers and targets for new treatments. Mech. Ageing Dev. 2016;159:22–30. [http://dx.doi. org/10.1016/j.mad.2016.03.005]. [PMID: 26993150]. - PubMed
    1. Anand R, Gill KD. 2014.
    1. Silberberg D. The high impact of neurologic disorders in developing countries: the struggle for global recognition. Neurology. 2011;77(3):307–308. [http://dx.doi.org/10.1212/WNL.0b013e3182285da9]. [PMID: 21768602]. - PubMed
    1. Ke Z., Zhang X., Cao Z., Ding Y., Li N., Cao L., Wang T., Zhang C., Ding G., Wang Z., Xu X., Xiao W. Drug discovery of neurodegenerative disease through network pharmacology approach in herbs. Biomed. Pharmacother. 2016;78:272–279. [http:// dx.doi.org/10.1016/j.biopha.2016.01.021]. [PMID: 26898452]. - PubMed
    1. Lausted C., Lee I., Zhou Y., Qin S., Sung J., Price N.D., Hood L., Wang K. Systems approach to neurodegenerative disease biomarker discovery. Annu. Rev. Pharmacol. Toxicol. 2014;54:457–481. [http://dx.doi.org/10.1146/annurev-pharmtox-011613-135928]. [PMID: 24160693]. - PubMed

MeSH terms

Substances

LinkOut - more resources