Virtual screening for potential inhibitors of β(1,3)-D-glucan synthase as drug candidates against fungal cell wall.

ABSTRACT: Background: To enhance the outcome in patients with invasive candidiasis, initiation of an efficient antifungal treatment in a suitable dosage is necessary. Echinocandins (e.g. caspofungin) inhibit the enzyme β(1,3)-D-glucan synthase of the fungal cell wall. Compared to azoles and other antifungal agents, echinocandins have lower adverse effects and toxicity in humans. Echinocandins are available in injectable (intravenous) form. Methods: In this study, to identify the novel oral drug-like compounds that affect the fungal cell wall, downloaded oral drug-like compounds from the ZINC database were processed with a virtual screening procedure. The docking free energies were calculated and compared with the known inhibitor caspofungin. Four molecules were selected as the most pot

SUBMITTER: Farhadi Z 

PROVIDER: S-EPMC7144292 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature