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Molecular docking and systematic approach on Benzimidazolium Salicylate (BIS) single crystals against NSP15 endoribonuclease (6VWW)

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Abstract

Organic Benzimidazolium Salicylate single crystals were produced at room temperature using a solvent evaporation approach. Single crystal X-ray diffraction was used to characterize the formed crystal, which confirmed that it is a monoclinic system with the space group P21/c. The unsymmetric unit of the title chemical consists of a C7H7N2+ cation and a C7H5O3− anion in which the N atom, the cation is hydronated. Fourier Transform Infrared (FT-IR) investigation revealed functional groupings and associated structural vibrations. Using UV-visible spectral analysis, the optical transmittance and band gap energy of the BIS crystal are examined. UV-visible spectrum analysis was also used to compute optical parameters such as the extinction coefficient, refractive index, optical and electrical conductivity, and electrical susceptibility. The yellow emission of the BIS crystal was examined by Fluorescence analysis. It has been determined through thermogravimetric and differential thermal analysis (TG/DTA), that the melting point of the crystal is 136 °C. To comprehend the mechanical characteristics of the formed crystal, Vickers microhardness measurements were conducted. Hirshfeld surface analysis illustrated the nature of molecular interactions. The inhibitory effect of the title compound on NSP15 Endoribonuclease (6VWW) was confirmed by molecular docking.

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Acknowledgements

The outstanding instrumentation facilities provided by SAIF, IIT Madras, ACIC, Trichy, and NI University, Kumarakovil are gratefully acknowledged by the authors.

Funding

The authors declare that they have no known competing financial interests that could have appeared to influence the work reported in this paper.

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Authors and Affiliations

  1. Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu, 627012, India

    R. M. Reniha Bruce

  2. Department of Physics and Research Centre, Nesamony Memorial Christian College, Marthandam, Tamil Nadu, 629165, India

    R. M. Reniha Bruce & S. E. Joema

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  1. R. M. Reniha Bruce
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The study’s conception and design were aided by the two identified writers. These two mentioned authors planned the materials, composed the data, directed the analysis, and wrote the text. They also gave their approval to the outcome.

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Correspondence to S. E. Joema.

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Bruce, R.M.R., Joema, S.E. Molecular docking and systematic approach on Benzimidazolium Salicylate (BIS) single crystals against NSP15 endoribonuclease (6VWW). J Mater Sci: Mater Electron 35, 432 (2024). https://doi.org/10.1007/s10854-024-12179-2

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