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Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative

  • Aysha Fatima , Nazia Siddiqui , Ghazala Khanum , Nazrul Haq , Ray J. Butcher , Sanjay Kumar Srivastava EMAIL logo and Saleem Javed EMAIL logo
Published/Copyright: December 11, 2023
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 238 Issue 1

Abstract

The synthesized compound N′-benzylidene-isonicotinohydrazide (N-BINH), was experimentally characterized using XRD and distinguished by using experimental spectroscopic methods. DFT, B3LYP method along with 6-311++G(d,p) basis set were applied to determine the optimal molecular geometry and vibrational wave numbers. Gauge Independent Atomic Orbital (GIAO) method and DFT were used to calculate the chemical shifts for 13C and 1H NMR in chloroform solvent. MEP analysis reveals that the site with an oxygen atom is the most reactive part of the N-BINH molecule. Computed UV–visible spectrum in MeOH and gas phase was generated by using the TD-DFT technique. The investigation also looked at electron localization function properties. Hirshfeld analysis demonstrates the 3D intermolecular interactions of the crystal surface, while fingerprint plots were used to elucidate the 2D interactions. By calculating the electrophilicity index, it was theoretically shown that the titled molecule could be bioactive. Further, molecular docking analysis was used to investigate the biological activity of the N-BINH with four distinct receptors to assess the finest ligand–protein interactions and similarity to the dynamic constituent.

Keywords: diffraction; DFT; molecular docking; TD-DFT; Hirshfeld analysis
Corresponding authors: Sanjay Kumar Srivastava, S.O.S in Chemistry, Jiwaji University, Gwalior, 474011, M.P, India, E-mail: ; and Saleem Javed, Department of Chemistry, Jamia Millia Islamia, New Delhi, 110025, India, E-mail:

Acknowledgments

We thank Jiwaji University Gwalior for the infrastructure facility and CIF for spectroscopic measurements and Jamia Millia Islamia, New Delhi for the infra structure and facility.

  1. Research ethics: All the research ethics have been followed by the authors.

  2. Author contributions: Aysha Fatima: Writing – original draft, Visualization, Investigation; Nazia Siddiqui: Calculations, Visualization, Plotting graphs and editing; Ghazala Khanum: Analysis; Nazrul Haq: Experiment, Writing – review & editing; R. J. Butcher: Data curation, Resources; Sanjay Kumar Srivastava: Experiment, Writing – review & editing; Saleem Javed: Conceptualization, Methodology, Software, Editing, Supervision.

  3. Competing interests: Authors state no conflict of interest.

  4. Research funding: The authors are thankful to the Researchers Supporting Project number (RSPD2023R1116) at King Saud University, Riyadh, Saudi Arabia for supporting this research.

  5. Data availability: The crystal data has been available with the CCDC No. 2106155 at https://www.ccdc.cam.ac.uk/structures/.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/zpch-2023-0392).

Received: 2023-10-12
Accepted: 2023-11-08
Published Online: 2023-12-11
Published in Print: 2024-01-29

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2023-0392
Keywords for this article
diffraction; DFT; molecular docking; TD-DFT; Hirshfeld analysis

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. Potential of Gd-based nanocomposites (GdFeO3) as photocatalysts for the degradation of organic pollutants: a review
  4. Original Papers
  5. Bimetallic nanoparticles preparation from metallic organic frameworks, characterization and its applications in reclamation of textile effluents
  6. Chitosan-coated magnetic nanorods and nanospheres: physicochemical characterizations and potential as methotrexate carriers for targeted drug delivery
  7. Green synthesis of copper nanoparticles from agro-waste garlic husk
  8. Noncovalent interactions in N-methylurea crystalline hydrates
  9. Upcycling of the industrial waste as a sustainable source of axenic fungal strain (Aspergillus oryzae) for scale up enzymatic production with kinetic analysis and Box–Behnken design application
  10. Kinetics and outer sphere electron transfer of some metallosurfactants by Fe(CN)64− in microheterogenous medium: a detailed thermodynamic approach
  11. Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies
  12. Effect of ionic strength on DNA–dye interactions of Victoria blue B and methylene green using UV–visible spectroscopy
  13. Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative
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