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Spectroscopic and quantum computational study on naproxen sodium.

Rinnu Sara Saji1, Johanan Christian Prasana2, S Muthu3

  • 1Department of Physics, Madras Christian College, East Tambaram, 600059, Tamil Nadu, India; University of Madras, Chennai, 600005, Tamilnadu, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|October 14, 2019
PubMed
Summary
This summary is machine-generated.

This study investigates Naproxen Sodium, an anti-inflammatory drug, using computational methods and experimental data. Findings reveal its structural, electronic, and thermodynamic properties, aiding in understanding its anti-inflammatory and analgesic functions.

Keywords:
DFTFT-IRFT-RamanMolecular dockingNBONLO

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Area of Science:

  • Computational Chemistry
  • Medicinal Chemistry
  • Spectroscopy

Background:

  • Naproxen Sodium is a widely used anti-inflammatory analgesic.
  • Understanding its molecular properties is crucial for drug development and efficacy.

Purpose of the Study:

  • To comprehensively analyze the structural, electronic, and thermodynamic properties of Naproxen Sodium.
  • To correlate computational findings with experimental spectroscopic data.
  • To explore potential non-linear optical (NLO) properties and protein binding interactions.

Main Methods:

  • Density Functional Theory (DFT) calculations (B3LYP/6-311++G(d,p)) using GAUSSIAN 09.
  • Experimental techniques including FT-IR, FT-Raman, NMR, and UV-Vis spectroscopy.
  • Analysis of molecular orbitals (HOMO-LUMO), excitation energies, charge distributions, and thermodynamical properties.

Main Results:

  • Calculated vibrational spectra and equilibrium geometry show good agreement with experimental data after scaling.
  • Theoretical and experimental Nuclear Magnetic Resonance (NMR) peaks correlate well.
  • Calculations predict potential non-linear optical (NLO) properties and provide insights into protein binding through docking studies.

Conclusions:

  • The study provides a detailed characterization of Naproxen Sodium's molecular and electronic structure.
  • The combined theoretical and experimental approach validates the computational models used.
  • Findings contribute to a deeper understanding of Naproxen Sodium's mechanism of action and potential applications.