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

C. Santhosh, P. C. Mishra

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Molecular electrostatic potential (MEP) maps of certain 3-methoxy flavone derivatives having different anti-picornavirus activities have been studied. Geometries of the molecules were optimised and charge distributions computed using the AMI molecular orbital method. Hybridization displacement charges (HDC) were combined with the Löwdin charge distributions to compute the MEP maps. Reliability of the method of computing MEP maps was tested by studying certain other molecules for which ab initio MEP results are available. The anti-picornavirus activities of the flavones have been shown to be related with negative MEP values in two regions, one near the 3-methoxy group and another in a diagonally opposite region near the substituent attached to the C7 atom of the molecules.

Original languageEnglish
Pages (from-to)458-464
Number of pages7
JournalIndian Journal of Biochemistry and Biophysics
Volume33
Issue number6
Publication statusPublished - 01-12-1996

Fingerprint

Flavones
Structure-Activity Relationship
Static Electricity
Electrostatics
Thermodynamic properties
Picornaviridae
flavone
Charge distribution
Molecules
Molecular orbitals
Derivatives
Atoms
Geometry

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Biochemistry

Cite this

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abstract = "Molecular electrostatic potential (MEP) maps of certain 3-methoxy flavone derivatives having different anti-picornavirus activities have been studied. Geometries of the molecules were optimised and charge distributions computed using the AMI molecular orbital method. Hybridization displacement charges (HDC) were combined with the L{\"o}wdin charge distributions to compute the MEP maps. Reliability of the method of computing MEP maps was tested by studying certain other molecules for which ab initio MEP results are available. The anti-picornavirus activities of the flavones have been shown to be related with negative MEP values in two regions, one near the 3-methoxy group and another in a diagonally opposite region near the substituent attached to the C7 atom of the molecules.",
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Molecular electrostatic potential mapping and structure-activity relationship for 3-methoxy flavones. / Santhosh, C.; Mishra, P. C.

In: Indian Journal of Biochemistry and Biophysics, Vol. 33, No. 6, 01.12.1996, p. 458-464.

Research output: Contribution to journalArticle

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