Drug repurposing of triazoles against mucormycosis using molecular docking: A short communication

Comput Biol Med. 2021 Sep:136:104722. doi: 10.1016/j.compbiomed.2021.104722. Epub 2021 Jul 31.

Abstract

Background: Mucormycosis, a fungal infection caused by Rhizopus species is on the rise in COVID-19 patients as a result of their suppressed immunity. The current therapies include systemic administration of Amphotericin B.

Hypothesis and method: We screened several triazole broad-spectrum antifungal agents against the therapeutic target in mucormycosis using computational techniques like molecular docking and compared them with isavuconazole, an approved drug.

Result: The study concluded that 4 triazole drugs, pramiconazole, itraconazole, posaconazole and ketoconazole were strong candidates to be further evaluated and developed as a treatment for mucormycosis.

Conclusion: Novel topical and oral therapies could be developed from these drug leads.

Keywords: Antifungal; Drug repurposing; Molecular docking; Mucormycosis; Triazoles.

MeSH terms

  • Antifungal Agents / pharmacology
  • Antifungal Agents / therapeutic use
  • COVID-19*
  • Drug Repositioning
  • Humans
  • Molecular Docking Simulation
  • Mucormycosis* / drug therapy
  • SARS-CoV-2
  • Triazoles / pharmacology

Substances

  • Antifungal Agents
  • Triazoles