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Bioinformatics Approaches in Studying the Fungal Endophyte-Derived Bioactive Compounds with Pharmacological Relevance

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Endophytic Fungi

Part of the book series: Fungal Biology ((FUNGBIO))

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Abstract

Fungal endophytes (FEs) are endosymbionts that live inside the plant and produce compounds that protect the host from predators like grazing animals, pests, and insects. FEs are the repository of novel bioactive compounds, potentially treating various lifestyle and communicable diseases like microbial diseases, viral diseases, parasitic diseases, etc. Bioinformatics plays an essential role in the high-throughput screening of thousands and millions of compounds in a single click at a short time. Several tools and web servers are available to explore compounds, library preparation, protein and ligand preparation, grid generation for specific docking, ADME prediction to predict drug-like properties, docking for high-throughput ligand screening, and finally, molecular dynamics simulation to check the stability of docked protein-ligand complexes. Because of the occurrence of widespread drug resistance as a result of unprescribed and misused antibiotics, there is an urgent need for novel bioactive compounds, and bioinformatics is the first prominent choice for researchers in this strategy. Virtual screening through bioinformatics decreases the number of compounds. Hence, it will be very straightforward for researchers to test a limited number of compounds against specific diseases in in vitro and in vivo studies and reduce prerequisite validation.

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Acknowledgments

SS is thankful to the Central University of Rajasthan for the fellowship. VKP is thankful to the University of Delhi, South Campus for providing lab facility.

Competing Interest

The authors have declared no competing interest.

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Authors and Affiliations

  1. Department of Biochemistry, School of Life Sciences, Central University of Rajasthan, Ajmer, Rajasthan, India

    Satyendra Singh, Ketan Kumar & Abhishek Rao

  2. Department of Biochemistry, University of Delhi, South Campus, New Delhi, India

    Vijay Kumar Prajapati

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  1. Satyendra Singh
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  2. Ketan Kumar
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  3. Abhishek Rao
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  4. Vijay Kumar Prajapati
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Correspondence to Vijay Kumar Prajapati .

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Editors and Affiliations

  1. Department of Agriculture and Environmental Sciences, National Institute of Food Technology Entrepreneurship and Management (NIFTEM), Sonipat, Haryana, India

    Bhim Pratap Singh

  2. Botany and Microbiology Department Faculty of Science, Suez Canal University, Ismailia, Egypt

    Ahmed M. Abdel-Azeem

  3. Centre of Experimental Medicine and Surgery Institute of Medical Sciences, Banaras Hindu University, Varanasi, India

    Vibhav Gautam

  4. Department of BotanyPachhunga University College, Mizoram University, Mizoram, India

    Garima Singh

  5. Centre of Experimental Medicine and Surgery Institute of Medical Sciences, Banaras Hindu University, Varanasi, India

    Santosh Kumar Singh

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Singh, S., Kumar, K., Rao, A., Prajapati, V.K. (2024). Bioinformatics Approaches in Studying the Fungal Endophyte-Derived Bioactive Compounds with Pharmacological Relevance. In: Singh, B.P., Abdel-Azeem, A.M., Gautam, V., Singh, G., Singh, S.K. (eds) Endophytic Fungi. Fungal Biology. Springer, Cham. https://doi.org/10.1007/978-3-031-49112-2_9

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