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Emerging Scope of Computer-Aided Drug Design in Targeting ROS in Cancer Therapy

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Handbook of Oxidative Stress in Cancer: Therapeutic Aspects

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Abstract

The reactive oxygen species or ROS, a cumulative term for reactive oxygen containing molecules in biological system, can provide molecular signatures in diseases. Reactive oxygen species (ROS) play a fundamental role in cellular processes. Produced as a result of biological process, the ROS levels and signaling are affected in diseased state. ROS modeling using mathematical models and further improving design of scavengers or sensitizers using computer-aided drug design (CADD) are promising and powerful technologies for relatively quicker, cheaper, and successful drug discovery by essentially drop** the overall cost and time required. This chapter aims to highlight the emerging scope of computer-aided drug design and bioinformatics in targeting ROS for efficient cancer therapy. Herein, we discuss the different in vitro ROS measurement/testing methods to build predictive models. An introduction of computational-mathematical modeling approaches, mainly focusing on the simulation of ROS dynamics, is followed by the description of the software tools. The integration of omics studies and high-throughput biological data created from a wide diversity of cancer type is discussed subsequently.

Graphical Abstract

An illustration to depict various methods for (a) ROS signaling pathways and (b) ROS modeling and in silico drug design. The genome sequence and epigenomic and transcriptomic data contribute to the understanding of signaling pathways. This information when integrated with ROS modeling can aid in drug design and study ROS dynamics that can be validated using in vitro estimation

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Authors and Affiliations

  1. Division of Cyclotron and Radiopharmaceutical Sciences (DCRS), Institute of Nuclear Medicine and Allied Sciences (INMAS)-DRDO, Delhi, India

    Deepika Sharma, Shubhra Chaturvedi, Vishakha Chaudhary, Ankur Kaul & Anil K. Mishra

  2. Kirori Mal College, University of Delhi, North Campus, University Enclave, Delhi, India

    Vishakha Chaudhary

Authors
  1. Deepika Sharma
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  2. Shubhra Chaturvedi
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  3. Vishakha Chaudhary
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  4. Ankur Kaul
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  5. Anil K. Mishra
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Corresponding author

Correspondence to Anil K. Mishra .

Editor information

Editors and Affiliations

  1. Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, West Bengal, India

    Sajal Chakraborti

Section Editor information

  1. Department of Clinical Pharmacology and Therapeutics, Nizam’s Institute of Medical Sciences, Hyderabad, India

    Vijay Kumar Kutala

  2. Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, West Bengal, India

    Angshuman Bagchi

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Sharma, D., Chaturvedi, S., Chaudhary, V., Kaul, A., Mishra, A.K. (2022). Emerging Scope of Computer-Aided Drug Design in Targeting ROS in Cancer Therapy. In: Chakraborti, S. (eds) Handbook of Oxidative Stress in Cancer: Therapeutic Aspects. Springer, Singapore. https://doi.org/10.1007/978-981-16-5422-0_143

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