Startseite Naturwissenschaften Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies
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Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies

  • Shahab Khan ORCID logo EMAIL logo , Mudassir Rahman , Hadi M. Marwani , Raed H. Althomali und Mohammed M. Rahman EMAIL logo
Veröffentlicht/Copyright: 28. November 2023
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 238 Heft 2

Abstract

In this research work, bicomponent structures of salicylic acid were synthesized by reflux condition. The cofomers used were 1-10-phenanthroline, 5-chlorobenzotiazole, and 2-amino-5-methylpyridine. The yield of resultant crystals was calculated at about 60–70 %. It was concluded that bicomponent polymorphs 1–3 were formed by treating salicylic acid (SA) with 10-phenathroline (1-10-Phen), 5-chlorobenzotiazole (5-ClB), and 2-amino-5-methylpyridine (2A-5M-P) respectively. The intermolecular interactions were further confirmed by their computational studies. Molecular docking revealed that the binding nature of salicylic acid can be tuned upon cocrystallization or molecular salt formulation. Antioxidant and antibacterial activities (against Gram-positive and Gram-negative bacteria) were also performed in this study. The MP, and FT-IR, were used for the structure elucidation.

Keywords: COVID-19; mixture of two conformers; B3LYP; globularity; crystal voids
Corresponding authors: Shahab Khan, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710119, P.R. China; and Department of Chemistry, University of Malakand, Malakand, KPK, Pakistan, E-mail: ; and Mohammed M. Rahman, Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia; and Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, Jeddah 21589, Saudi Arabia, E-mail:

Funding source: Prince Sattam bin Abdul Aziz University

Award Identifier / Grant number: PSAU/2023/R/1444

  1. Research ethics: The author and ethical statements in their default format are a requirement for submission to De Gruyter Journals. Statements are to be customized as described below and submitted alongside with manuscript.

  2. Author contributions: Mr. Shahab Khan performed experimental work, synthesized all polymorphs, performed their DFT calculations, intermolecular interaction simulation, wrote initial drafting, and revised and finalization of manuscript. Mr. Mudassir Ur Rahman performed FT-IR and antibacterial activities. Dr. Hadi M. Marwani performed the docking studies, Dr. Raed H. Althomali performed theoretical calculation and simulation, and Dr. Mohammed M. Rahman revised the manuscript, verified the integrity and scope of work improved the language proficiency and finalized the manuscript.

  3. Competing interests: Not applicable.

  4. Research funding: This work was supported by Prince Sattam bin Abdul Aziz University (https://doi.org/10.13039/100009392, PSAU/2023/R/1444).

  5. Data availability: Not applicable.

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Received: 2023-10-05
Accepted: 2023-11-13
Published Online: 2023-11-28
Published in Print: 2024-02-26

© 2023 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Original Papers
  3. Hydrothermal implementation with Zirconia: synthesis, characterization and investigation of biocidal activity of Ag/ZrO2 nanocomposites
  4. Quantum mechanical investigation of the mechanism of Ni(0)-catalyzed cycloaddition reaction of 2-cyclobutanone with alkyne
  5. Effect of reducing agents on structural, morphological, optical and electrochemical properties of Mn2O3 nanoparticles by co-precipitation method
  6. New Pd(II) complexes containing hydrazinyl oxazolyl coumarin derivatives: synthesis, spectral characterization and anti-cancer studies
  7. A baseline study of temporal and spatial variations of physico-chemical variables in Vellar estuary Parangipettai southeast of India
  8. Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies
  9. Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation
  10. Synergistic mixture of Capsicum annuum fruit extract/KI as an efficient inhibitor for the corrosion of P110 steel in 15 % HCl solution under hydrodynamic condition
  11. Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent
  12. Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy
https://doi.org/10.1515/zpch-2023-0378
Schlagwörter für diesen Artikel
COVID-19; mixture of two conformers; B3LYP; globularity; crystal voids

Artikel in diesem Heft

  1. Frontmatter
  2. Original Papers
  3. Hydrothermal implementation with Zirconia: synthesis, characterization and investigation of biocidal activity of Ag/ZrO2 nanocomposites
  4. Quantum mechanical investigation of the mechanism of Ni(0)-catalyzed cycloaddition reaction of 2-cyclobutanone with alkyne
  5. Effect of reducing agents on structural, morphological, optical and electrochemical properties of Mn2O3 nanoparticles by co-precipitation method
  6. New Pd(II) complexes containing hydrazinyl oxazolyl coumarin derivatives: synthesis, spectral characterization and anti-cancer studies
  7. A baseline study of temporal and spatial variations of physico-chemical variables in Vellar estuary Parangipettai southeast of India
  8. Bicomponent polymorphs of salicylic acid, their antibacterial potentials, intermolecular interactions, DFT and docking studies
  9. Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation
  10. Synergistic mixture of Capsicum annuum fruit extract/KI as an efficient inhibitor for the corrosion of P110 steel in 15 % HCl solution under hydrodynamic condition
  11. Molecular structure, spectroscopy, molecular docking, and molecular dynamic studies of tetrahydroneoprzewaquinone as potent cervical cancer agent
  12. Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy
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