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Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

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

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

Volume 19, Issue 5, 2023

Published on: 08 February, 2023

Page: [382 - 390] Pages: 9

DOI: 10.2174/1573409919666230123144712

Price: $65


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.

Keywords: Fungal infections, amphotericin B, bioavailability, custom R group enumeration, QikProp properties, toxicity, schrodinger.

Graphical Abstract
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