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Computational Approach in Designing and Development of Novel Inhibitors of AKR1C1

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Ambient Intelligence in Health Care

Part of the book series: Smart Innovation, Systems and Technologies ((SIST,volume 317))

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Abstract

Aldo-keto reductase family 1 member C1 otherwise recognized as dihydrodiol dehydrogenase 1/2 is an enzyme encoded as AKR1C1 gene in humans. The increased expression of AKR1C1 in oncogenesis is resistant to several anticancer agents for which a lot of research is going on with this enzyme to design and develop new and effective anticancer drugs. In the present work, with the help of 60 AKR1C1 inhibitor dataset, models were designed for pIC50(M) end points based on quantitative structure activity relationship. Molecular docking was also carried out for the AKR1C1 gene, to identify the residues responsible for the inhibition.

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Authors and Affiliations

  1. Department of CA, Siksha ‘O’ Anusandhan, Deemed to be University, Bhubaneswar, India

    Nilima R. Das

  2. School of Pharmaceutical Sciences, Siksha ‘O’ Anusandhan, Deemed to be University, Bhubaneswar, India

    Tripti Sharma

  3. Trident Academy of Technology, Bhubaneswar, India

    Ayeshkant Mallick

  4. Department of Environmental Health Science, Laboratory of Environmental Chemistry and Toxicology, Istituto Di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri2, 20156, Milan, Italy

    Alla P. Toropova & Andrey A. Toropov

  5. Department of Chemistry, Siksha ‘O’ Anusandhan, Deemed to be University, Bhubaneswar, India

    P. Ganga Raju Achary

Authors
  1. Nilima R. Das
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  2. Tripti Sharma
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  3. Ayeshkant Mallick
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  4. Alla P. Toropova
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  5. Andrey A. Toropov
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  6. P. Ganga Raju Achary
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Corresponding author

Correspondence to P. Ganga Raju Achary .

Editor information

Editors and Affiliations

  1. Department of Computer Application, ITER, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, Odisha, India

    Tripti Swarnkar

  2. Department of Computer Science and Engineering, ITER, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, Odisha, India

    Srikanta Patnaik

  3. Department of Computer Science and Engineering, Indian Institute of Technology Kharagpur, Kharagpur, India

    Pabitra Mitra

  4. Department of Computer Science and Communication, Østfold University College, Halden, Norway

    Sanjay Misra

  5. Department of Electrical and Electronics Engineering, ITER, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, Odisha, India

    Manohar Mishra

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© 2023 The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

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Das, N.R., Sharma, T., Mallick, A., Toropova, A.P., Toropov, A.A., Achary, P.G.R. (2023). Computational Approach in Designing and Development of Novel Inhibitors of AKR1C1. In: Swarnkar, T., Patnaik, S., Mitra, P., Misra, S., Mishra, M. (eds) Ambient Intelligence in Health Care. Smart Innovation, Systems and Technologies, vol 317. Springer, Singapore. https://doi.org/10.1007/978-981-19-6068-0_32

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  • DOI: https://doi.org/10.1007/978-981-19-6068-0_32

  • Published:

  • Publisher Name: Springer, Singapore

  • Print ISBN: 978-981-19-6067-3

  • Online ISBN: 978-981-19-6068-0

  • eBook Packages: EngineeringEngineering (R0)

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