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Molecular electrostatic potential mapping and structure-activity relationship for 3-methoxy flavones

C Santhosh1, P C Mishra

  • 1Department of Physics, Banaras Hindu University, Varanasi, India.

Indian Journal of Biochemistry & Biophysics
|December 1, 1996
PubMed
Summary

Molecular electrostatic potential (MEP) maps reveal key regions in 3-methoxy flavone derivatives linked to anti-picornavirus activity. These findings aid in designing novel antiviral agents by targeting specific molecular interactions.

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Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Virology

Background:

  • Picornaviruses are a significant cause of human and animal diseases.
  • Flavonoids, including 3-methoxy flavone derivatives, have demonstrated antiviral properties.
  • Understanding the molecular basis of antiviral activity is crucial for drug development.

Purpose of the Study:

  • To investigate the relationship between molecular electrostatic potential (MEP) and the anti-picornavirus activity of 3-methoxy flavone derivatives.
  • To identify specific molecular regions responsible for the observed antiviral effects.
  • To validate a computational method for generating reliable MEP maps.

Main Methods:

  • Molecular geometries were optimized using the AM1 molecular orbital method.

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  • Charge distributions were computed, combining Hybridization Displacement Charges (HDC) with Löwdin charges.
  • MEP maps were generated and analyzed for correlation with anti-picornavirus activity.
  • Method reliability was confirmed using ab initio MEP results for reference molecules.

    • Main Results:

    • MEP maps of 3-methoxy flavone derivatives with varying anti-picornavirus activities were successfully computed.
    • A correlation was established between anti-picornavirus activity and negative MEP values in two distinct molecular regions.
    • These critical regions are located near the 3-methoxy group and a diagonally opposite region at the C7 substituent.

    Conclusions:

    • The anti-picornavirus activity of these flavone derivatives is strongly associated with specific negative MEP regions.
    • The findings provide valuable insights into the structure-activity relationships of these compounds.
    • This study supports the use of computational MEP mapping as a tool for the rational design of novel antiviral drugs.