Alya A. Arabi, Zayed University

Document Type

Article

Source of Publication

Future Medicinal Chemistry

Publication Date

12-1-2017

Abstract

© 2017 2017 Future Science Ltd. Aim: The similarity in the biological function of the bioisosteric pair, carboxyl and sulfonamide functional groups, is studied using the quantitative tool, average electron density of the bioisosteric moiety in drug molecules and the qualitative tool, electrostatic potential. Results/methodology: Five different capping groups (methyl, phenyl, chlorine, hydrogen and amine) were considered to investigate the effect of the environment on the properties of the bioisosteres. The molecules were considered in their neutral and anionic forms to account for the change in pH depending on the medium of the drug-receptor interactions. Conclusion: The new developed approach, average electron density, is not only advantageous as a qualitative descriptor, it is also more consistent compared with the conventionally accepted method, electrostatic potential, especially for the anions.

ISSN

1756-8919

Publisher

Future Medicine Ltd.

Volume

9

Issue

18

First Page

2167

Last Page

2180

Disciplines

Life Sciences

Keywords

average electron density through the quantum theory of atoms in molecules, bioisosteres, carboxyl and sulfonamide, electrostatic potential of neutral and anionic molecules in drug design

Scopus ID

85037695343

Indexed in Scopus

yes

Open Access

yes

Open Access Type

Hybrid: This publication is openly available in a subscription-based journal/series

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