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Spectroscopic, Structural, DFT and Molecular Docking Studies on Novel Cocrystal Salt Hydrate of Chromotropic Acid and Its Antibiofilm Activity

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Abstract

A novel organic cocrystal salt hydrate (CTPTH) of Chromotropic acid with 1,10-phenanthroline was successfully obtained using both traditional solution method and liquid-assisted grinding method, a green approach. The formation and characterization were done by Powder x-ray diffraction, Fourier-transform infrared spectroscopy, thermogravimetric analysis, and the structural confirmation by single crystal x-ray diffraction. The molecular properties were studied using density functional theory, B3LYP/def2-SVP including dispersion correction (D3) to calculate the HOMO and LUMO energies using Orca and Gaussian packages. The calculated geometric parameters were in good agreement with those of experimentally observed. The non-bonding interaction between the CTPTH and active site of the crystal structure of quorum-quenching N-Acyl homoserine lactone lactonase (PDB: 2BR6) in bacterium was studied by molecular docking. The total energy of ligand interaction of CTPTH with the receptor is found to be − 42.78 kcal mol−1. The Hirshfeld surfaces were mapped over dnorm for the identification and quantification of robust synthons for a better understanding of the overall packing pattern of CTPTH. In addition, the antibiofilm efficacy of CTPTH against the pathogenic bacterium Pseudomonas aeruginosa was also determined.

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Acknowledgements

SSAA, UG, and YA are thankful to the Department of Applied Chemistry, A.M.U., for providing research facilities. UG is also thankful to CSIR-JRF for providing financial assistance.

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Authors and Affiliations

  1. Department of Applied Chemistry, Z.H. College of Engineering and Technology, Aligarh Muslim University, Aligarh, U.P., 202002, India

    Syed Sibte Asghar Abidi, Utsav Garg & Yasser Azim

  2. Polymer and Coating Technology, Community College, Faculty of Engineering and Technology, Aligarh Muslim University, Aligarh, U.P., 202002, India

    Syed Sibte Asghar Abidi

  3. Division of Chemistry and Biotechnology, Dongguk University, 123 Dongdae-ro, Gyeongju, Republic of Korea

    Mahboob Alam

  4. School of Basic Sciences, Indian Institute of Technology Mandi, Kamand, Himachal Pradesh, 175005, India

    Abhishek Kumar Gupta & Chullikkattil P. Pradeep

  5. School of Physics and Astronomy, University of St. Andrews, North Haugh, St. Andrews Fife, UK

    Abhishek Kumar Gupta

  6. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia

    Naved Azum & Abdullah M. Asiri

  7. Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, 21589, Saudi Arabia

    Naved Azum & Abdullah M. Asiri

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  1. Syed Sibte Asghar Abidi
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Abidi, S.S.A., Garg, U., Azim, Y. et al. Spectroscopic, Structural, DFT and Molecular Docking Studies on Novel Cocrystal Salt Hydrate of Chromotropic Acid and Its Antibiofilm Activity. Arab J Sci Eng 46, 353–364 (2021). https://doi.org/10.1007/s13369-020-04822-x

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