Startseite Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile
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Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile

  • Rangarajan Nagalakshmi , Vadivel Balachandran EMAIL logo , Badiadka Narayana , Fahd Alharethy und Sivasubramani Divya
Veröffentlicht/Copyright: 3. Februar 2025
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 239 Heft 8

Abstract

A novel crystal of the pyridine derivative is 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1- isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile (AHMIPC). It has been synthesized and studied by computational and experimental methods. We conducted the quantum chemical investigation using DFT calculations that employed two different basis sets. The molecule under review’s potential energy distribution (PED) was determined using VEDA4 analysis. The study’s findings have been correlated to the observed FT-IR and FT-Raman spectra. Nuclear magnetic resonance (NMR) determined the molecule’s carbon (13C) and proton (1H) chemical shifts. We looked at the Local Orbital Locator (LOL) and Electron Localization Function (ELF) methods to figure out how many electrons were in the chemical’s bonding and anti-bonding regions. The reduced density gradient (RDG) has provided further characterization of the non-covalent interactions (NCI). We estimated the ultraviolet (UV) visible spectrum using the time-dependent (TD) DFT method, and demonstrated the changes in electronic structure involved in the compound’s gaseous phase by comparing the estimated and observed spectra. The compound’s stability and the redistribution of charges were evaluated through Natural Bond Orbital (NBO) studies. A comprehensive investigation of the MEP for the title molecule has been carried out using quantum chemical calculations. Reports are made on the HUMO-LUMO gap and other electronic properties. The potential biological activities of the AHMIPC compound were supported by the Bioactivity Score, Drug-Likeness, and ADMET studies, which also sparked interest in developing it as a viable candidate. The pharmacokinetics and drug ability of AHMIPC are flawless. Using molecular docking analysis to investigate antineoplastic (solid tumour) activity, it was found that the AHMIPC molecule can function as a potent lung cancer inhibitor.

Keywords: DFT calculations; topology analysis; drug-likeness; molecular docking; FT-Raman; NMR spectra analysis
Corresponding author: Vadivel Balachandran, Department of Physics, Arignar Anna Government Arts College (affiliated to Bharathidasan University), Musiri, Tiruchirappalli, 621 211, India, E-mail:

Acknowledgments

The author, RN thanks Arignar Anna Government Arts College for providing the facility. The Authors extend their thanks to the Researchers Supporting Project Number (RSP2025R160), King Saud University, Riyadh, Saudi Arabia.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: All authors have read and agreed to the published version of the manuscript.

  4. Use of Large Language Models, AI and Machine Learning Tools: Not applicable.

  5. Conflict of interest: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

  6. Research funding: The author, RN thanks Arignar Anna Government Arts College for providing the facility. The Authors extend their thanks to the Researchers Supporting Project Number (RSP2025R160), King Saud University, Riyadh, Saudi Arabia.

  7. Data availability: All the data used in the manuscript are within the manuscript.

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Received: 2024-02-28
Accepted: 2024-10-25
Published Online: 2025-02-03
Published in Print: 2025-08-26

© 2024 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Contributions to “Materials for solar water splitting”
  3. Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile
  4. Probing structural, surface morphological, optical, low temperature magnetic studies and electrochemical studies on gadolinium tellurite (GdTeO3)
  5. Nanostructured bismuth chloride based ((CH3NH3)3Bi2IxCl9-x) active layers for lead-free perovskite solar cells
  6. Structural, morphological and dielectric properties of Ni-doped ZnO nanoceramics prepared by Sol-gel method
  7. The impact of additives and dope composition on hollow fiber ultrafiltration membrane for pure water permeability
  8. Third-order nonlinear optical characteristics of natural dye anthocyanin extracted from Ixora coccinea
  9. Dimethylsulfoxide functionalized cadmium sulfide quantum dot for heavy metal ion detection
  10. Synthesis of functionalized mesoporous silica hybrid nanoparticles for controlled drug delivery under pH-stimuli
  11. Editorial
  12. Editorial epilog on the special issue “solar water splitting and artificial photosynthesis (SWAP)”
https://doi.org/10.1515/zpch-2024-0735
Schlagwörter für diesen Artikel
DFT calculations; topology analysis; drug-likeness; molecular docking; FT-Raman; NMR spectra analysis

Artikel in diesem Heft

  1. Frontmatter
  2. Contributions to “Materials for solar water splitting”
  3. Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile
  4. Probing structural, surface morphological, optical, low temperature magnetic studies and electrochemical studies on gadolinium tellurite (GdTeO3)
  5. Nanostructured bismuth chloride based ((CH3NH3)3Bi2IxCl9-x) active layers for lead-free perovskite solar cells
  6. Structural, morphological and dielectric properties of Ni-doped ZnO nanoceramics prepared by Sol-gel method
  7. The impact of additives and dope composition on hollow fiber ultrafiltration membrane for pure water permeability
  8. Third-order nonlinear optical characteristics of natural dye anthocyanin extracted from Ixora coccinea
  9. Dimethylsulfoxide functionalized cadmium sulfide quantum dot for heavy metal ion detection
  10. Synthesis of functionalized mesoporous silica hybrid nanoparticles for controlled drug delivery under pH-stimuli
  11. Editorial
  12. Editorial epilog on the special issue “solar water splitting and artificial photosynthesis (SWAP)”
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