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Related Concept Videos

Fungal Group Zygomycota01:29

Fungal Group Zygomycota

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Zygomycota, previously classified as a distinct fungal group, are primarily terrestrial, saprophytic molds that play a crucial role as decomposers. Recent phylogenetic studies have revealed that these fungi are now divided into two major clades — Mucoromycota, which includes many symbiotic species, and Zoopagomycota, which primarily consists of parasitic and pathogenic fungi. These groups exhibit distinct ecological roles and reproductive strategies while sharing key structural and...
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Candida albicans Biofilm Chip CaBChip for High-throughput Antifungal Drug Screening
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The Custom R Group Enumeration with Various R Group Libraries at Designated Sites on Amphotericin B.

Ajay Mahor1, Devesh M Sawant1, Amit K Goyal1

  • 1Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Ajmer, India.

Current Computer-Aided Drug Design
|January 25, 2023
PubMed
Summary
This summary is machine-generated.

This study improved Amphotericin B (AmB) bioavailability by modifying its structure, enhancing solubility and permeability. These findings suggest a potential for developing oral formulations of this vital antifungal drug.

Keywords:
Fungal infectionsQikProp propertiesamphotericin Bbioavailabilitycustom R group enumerationschrodingertoxicity

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Area of Science:

  • Medicinal Chemistry
  • Computational Drug Design
  • Pharmacology

Background:

  • Amphotericin B (AmB) is a critical antifungal agent for systemic infections.
  • Poor solubility and permeability limit AmB's clinical utility.
  • Chemical modification can enhance AmB's bioavailability.

Purpose of the Study:

  • To computationally explore structural modifications of Amphotericin B.
  • To identify AmB derivatives with improved physicochemical properties.
  • To assess the potential for enhanced drug delivery and efficacy.

Main Methods:

  • Utilized custom R group enumeration at key AmB moieties (carboxyl and amine groups).
  • Applied QikProp analysis to predict properties of enumerated molecules.
  • Focused on computational screening for improved solubility and permeability.

Main Results:

  • Identified fourteen novel AmB derivatives.
  • These derivatives exhibited enhanced predicted aqueous solubility.
  • Improved predicted cell permeability was observed for the identified compounds.

Conclusions:

  • R group enumeration is a viable strategy for improving AmB bioavailability.
  • The identified derivatives show promise for oral AmB formulation.
  • This approach could lead to more effective and convenient antifungal treatments.