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Application of Computer Simulation in Exploring Influence of Alcohol on Aqueous Milieu of a Gut-Brain Octapeptide, Cholecystokinin-8

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Soft Computing for Problem Solving

Part of the book series: Advances in Intelligent Systems and Computing ((AISC,volume 817))

Abstract

Computer Simulations have been employed by applying techniques of classical molecular dynamics simulations to explore the hydrogen bonding structure and dynamics in aqueous environment of cholecystokinin-8, in the presence of two different concentrations of ethanol (EtOH) and 2,2,2-trifluoroethanol (TFE). Different site–site and centre-of-mass radial distribution functions have been presented here to give an idea of the various microscopic interactions between different species in solution. It is observed that EtOH solution facilitates hydrogen bonding of CCK8 with its aqueous milieu, whereas TFE prefers to envelope the peptide and protects it from water due to its tendency of clustering and encouraging segregation of water. Significant decrease of methionine CH3-groups hydrophobic solvation is noted with increasing alcohol concentration. The structural relaxation lifetimes of peptide–water hydrogen bonds are observed to be lengthened with EtOH concentration in the solution while highest lifetimes are seen for CCK8–TFE hydrogen bonds. Stronger water–ethanol hydrogen bonds may cause slower translational motion of water molecules in concentrated ethanol than in TFE solution. Conformational clustering analysis shows higher number of similar compact structures of CCK8 in TFE solution relative to aqueous/EtOH solution.

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Acknowledgements

Authors are grateful to the Indian Institute of Technology, Bhubaneswar, for infrastructural support and Council of Scientific and Industrial Research (CSIR), Government of India, for research fellowship.

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Authors and Affiliations

  1. School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar, India

    Apramita Chand, Pragin Chettiyankandy & Snehasis Chowdhuri

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  1. Apramita Chand
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  2. Pragin Chettiyankandy
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  3. Snehasis Chowdhuri
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Corresponding author

Correspondence to Apramita Chand .

Editor information

Editors and Affiliations

  1. Department of Mathematics, South Asian University, New Delhi, India

    Jagdish Chand Bansal

  2. Department of Mathematics, National Institute of Technology Silchar, Silchar, Assam, India

    Kedar Nath Das

  3. Department of Mathematics and Computer Science, Faculty of Science, Liverpool Hope University, Liverpool, UK

    Atulya Nagar

  4. Department of Mathematics, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, India

    Kusum Deep

  5. School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar, Odisha, India

    Akshay Kumar Ojha

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Chand, A., Chettiyankandy, P., Chowdhuri, S. (2019). Application of Computer Simulation in Exploring Influence of Alcohol on Aqueous Milieu of a Gut-Brain Octapeptide, Cholecystokinin-8. In: Bansal, J., Das, K., Nagar, A., Deep, K., Ojha, A. (eds) Soft Computing for Problem Solving. Advances in Intelligent Systems and Computing, vol 817. Springer, Singapore. https://doi.org/10.1007/978-981-13-1595-4_3

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