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Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach

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Abstract

In the present work, investigation of the choline chloride-urea base deep eutectic solvents (DES) in various solvents has been performed to explore the change in interaction between choline chloride and urea. A comparative study of various thermodynamic and physiochemical properties of DES in different solvents have been conducted. TD-DFT of the designed DES was performed in different solvents to understand variation in the electronic transition. Further, the DES was explored to enhance or improve the solubility of a drug like candidates, that is, noscapine (NOS). Noscapine is being used as a cough suppressant and possesses anti-cancer potential. It was observed chloride ion of the choline chloride (HBA) showed the huge non-covalent interactions, that is, hydrogen bond, electrostatic, and van der Waals interaction with the hydrogen the donor (HBD) urea. The number of interactions were found to be higher in the polar solvents than in non-polar solvents. The overall stability was also found to be higher in polar solvents. In studying the solubility of NOS in DES through DFT, calculation showed an increase in dipole moment. Therefore, DES could be used to enhance the solubility of the noscapine. Further, molecular dynamics simulations of NOS, DES, and the complex have been performed for 100 ns to understand the stability of the complex. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) trajectories are in the acceptable range and indicated the formation of stable complex between DES and noscapine.

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Acknowledgements

Authors are thankful to Professor B. Jayaram for utilizing the facilities of the SCFBio, Indian Institute of Technology, Delhi, India. The KSU author acknowledges the funding from Researchers Supporting Project number (RSP2023R355), King Saud University, Riyadh, Saudi Arabia. Nagendra K. Kaushik acknowledge National Research Foundation, Korean Government (2021R1A6A1A03038785,2021R1F1A1055694, 2021R1C1C1013875).

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  1. Madhur Babu Singh and Ayushi Prajapat shared equal authorship.

Authors and Affiliations

  1. Department of Chemistry, Atma Ram Sanatan Dharma College, University of Delhi, Delhi, India

    Madhur Babu Singh, Ayushi Prajapat & Prashant Singh

  2. Department of Chemistry, Faculty of Engineering and Technology, SRM Institute of Science and Technology, NCR Campus, Uttar Pradesh, India

    Madhur Babu Singh & Pallavi Jain

  3. Department of Chemistry, Ramjas College, University of Delhi, Delhi, India

    Ajay Kumar

  4. Department of Chemistry, Faculty of Natural and Agricultural Sciences, North-West University, Mmabatho, South Africa

    Indra Bahadur

  5. Plasma Bioscience Research Center, Department of Electrical and Biological Physics, Kwangwoon University, Seoul, 01897, South Korea

    Nagendra Kumar Kaushik

  6. Department of Biotechnology, College of Engineering, The University of Suwon, Hwaseong, 18323, South Korea

    Neha Kaushik

  7. Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, Kingdom of Saudi Arabia

    Faruq Mohammad

  8. Department of Zoology, University of Delhi, Delhi, India

    Kamlesh Kumari

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Madhur Babu Singh, Ayushi Prajapat, Ajay Kumar, and Neha Kaushik—performed calculations draft writing. Pallavi Jain, Indra Bahadur, Faruq Mohammad, and Nagendra Kumar Kaushik—analysis and writing. Prashant Singh and Kamlesh Kumari—conceptualization and finalization of the manuscript.

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Singh, M.B., Prajapat, A., Jain, P. et al. Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach. Ionics 30, 1795–1813 (2024). https://doi.org/10.1007/s11581-023-05359-3

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