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Integrated Chemoinformatics Approaches Toward Epigenetic Drug Discovery

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Structural Bioinformatics: Applications in Preclinical Drug Discovery Process

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 27))

Abstract

Epigenetics has become an important field of research in drug discovery. Epigenetic mechanisms are dynamic in nature and play a fundamental role in cellular processes. Dysregulation of epigenetic events, including cross-talk between DNA methylation and histone modifications, not only affects gene expression but also causes pathophysiological effects leading to cancer, aging, cardiovascular, neurological, and metabolic disorders. Epigenetic targets have captured the attention of researchers from diverse backgrounds to identify potential drugs for various diseases. However, drug development is a complex, time-consuming process and challenged by the high attrition rate. As with many chemotherapeutics, it is pertinent to avoid possible risk factors in epigenetic drug discovery. In this context, computational approaches can rationally guide the search for active compounds by utilizing the accumulated epigenetics knowledge base. In this chapter, we have described the chemoinformatic strategies that can be applied to facilitate the early-stage lead discovery in epigenetics, based on current best practices.

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Abbreviations

ATP:

Adenosine triphosphate

CTCL:

Cutaneous T cell lymphoma

DNA:

Deoxyribonucleic acid

DNMT:

DNA methyltransferase

FDA:

Food and Drug Administration

HDAC:

Histone deacetylases

miRNA:

MicroRNA

RNA:

Ribonucleic acid

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Authors and Affiliations

  1. Advanced Protein Science Building, Institute of Microbial Technology, Chandigarh, 160036, India

    Saurabh Loharch, Vikrant Karmahapatra, Pawan Gupta, Rethi Madathil & Raman Parkesh

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  1. Saurabh Loharch
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  2. Vikrant Karmahapatra
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  3. Pawan Gupta
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  4. Rethi Madathil
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  5. Raman Parkesh
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Correspondence to Raman Parkesh .

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  1. Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Kochi, India

    C. Gopi Mohan

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Loharch, S., Karmahapatra, V., Gupta, P., Madathil, R., Parkesh, R. (2019). Integrated Chemoinformatics Approaches Toward Epigenetic Drug Discovery. In: Mohan, C. (eds) Structural Bioinformatics: Applications in Preclinical Drug Discovery Process. Challenges and Advances in Computational Chemistry and Physics, vol 27. Springer, Cham. https://doi.org/10.1007/978-3-030-05282-9_8

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