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Current Computer-Aided Drug Design

Author(s): Ajay Mahor, Devesh M. Sawant and Amit K. Goyal*

DOI: 10.2174/1573409919666230123144712

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The Custom R Group Enumeration with Various R Group Libraries at Designated Sites on Amphotericin B

Page: [382 - 390] Pages: 9

  • * (Excluding Mailing and Handling)

Abstract

Background: Amphotericin B is a gold-standard drug, particularly for the treatment of systemic fungal infections. However, its low solubility and permeability limit its application. To improve its bioavailability, AmB may be conjugated with various water-soluble auxiliary groups.

Methods: Custom R group Enumeration was used at the designated sites of Amphotericin B. The designated sites taken into consideration are the carboxyl moiety of the aglycone part and the amine moiety of the glycone part of Amphotericin B for Enumeration purposes. The enumerated molecules were subjected to QikProp properties.

Results: We identified fourteen hits with improved predicted aqueous solubility and cell permeability.

Conclusion: Enumeration might be applicable in improving bioavailability, which could lead to the oral formulation of the Amphotericin B drug.

Graphical Abstract

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