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

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. Custom R group Enumeration was...

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Bibliographic Details
Published inCurrent computer-aided drug design Vol. 19; no. 5; p. 382
Main Authors Mahor, Ajay, Sawant, Devesh M, Goyal, Amit K
Format Journal Article
LanguageEnglish
Published United Arab Emirates 01.01.2023
Subjects
Amphotericin B - pharmacology
Amphotericin B - therapeutic use
Antifungal Agents - pharmacology
Humans
Mycoses - drug therapy
Solubility
QikProp properties
toxicity
bioavailability
custom R group enumeration
schrodinger
Fungal infections
amphotericin B
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Summary: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. 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. We identified fourteen hits with improved predicted aqueous solubility and cell permeability. Enumeration might be applicable in improving bioavailability, which could lead to the oral formulation of the Amphotericin B drug.
ISSN:1875-6697
DOI:10.2174/1573409919666230123144712