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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design pp 123–151Cite as

Recent Trends in Computer-Aided Drug Design

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Abstract

The process of drug discovery begins with the identification of a potential target. Depending on the availability of data, various computational approaches and tools have been explored from time to time for target identification and lead design. In this chapter, two case studies have been discussed. The first one involves newer approaches for target identification based on subtractive genomics and comparative metabolomics in the pathogenic bacteria, Pseudomonas aeruginosa, followed by lead design. The availability of complete genome sequences of pathogenic bacteria has increased the possibility of identification of promising targets, while considering host-pathogen interactions and host toxicity simultaneously. Subtractive genomics involves comparison of whole genomes of the host, pathogen and symbiotic organisms to identify unique essential genes. Similarly, comparative metabolomics is performed by comparison of all the known metabolic pathways in the above three categories. The entire approach was designed to identify a potential target that plays an essential role in the pathogen’s survival and constitutes a critical component in its metabolic pathway. The second case study describes various steps in identification of a potential lead compound against a target protein using molecular docking and molecular simulation methods. It elaborates on choosing a lesser known target protein of malaria, belonging to the pre-erythrocytic cycle of Plasmodium falciparum. Prediction of three dimensional structure of the target using comparative modelling, followed by detailed docking and simulation studies lead to the identification of a promising lead molecule. Wet laboratory studies are warranted on results of both the in silico case studies for further validation.

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  1. Centre for Computational Biology and Bioinformatics, Amity Institute of Biotechnology, Amity University Uttar Pradesh, Noida, Uttar Pradesh, India

    Seneha Santoshi & Puniti Mathur

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  1. Seneha Santoshi
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  2. Puniti Mathur
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Correspondence to Puniti Mathur .

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  1. Computer Aided Drug Design and Molecular Modelling Lab, Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, India

    Sanjeev Kumar Singh

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Santoshi, S., Mathur, P. (2021). Recent Trends in Computer-Aided Drug Design. In: Singh, S.K. (eds) Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design. Springer, Singapore. https://doi.org/10.1007/978-981-15-8936-2_6

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  • DOI: https://doi.org/10.1007/978-981-15-8936-2_6

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