Study of Molecular Docking, Pharmacokinetics, and Toxicity Study of Active Compounds from Durian (Durio zibethinus) Peel as SAP4-6 And ERG11 Antagonists in Candida albicans
DOI:
https://doi.org/10.47352/bioactivities.2963-654X.279Keywords:
Candida albicans, durian peels, SAP4-6, ERG11, molecular dockingAbstract
Candidiasis is a prevalent of fungal infection in tropical countries including Indonesia, with Candida albicans as the main causative agent (70–80%). C. albicans possesses key virulence factors including secreted aspartyl proteinase (SAP) and ERG11, which play crucial roles in pathogenesis and antifungal resistance. Durian peel (Durio zibethinus) is rich in bioactive compounds such as phenolics, flavonoids, and coumarins with potential antifungal properties, yet their mechanism of action remains poorly understood. This study aimed to investigate the potential of durian peel compounds as antagonists of SAP4-6 and ERG11 in C. albicans. This research employed an in silico bioinformatics approach. From 25 durian peel compounds analyzed, those meeting drug-likeness criteria were selected for molecular docking against target proteins SAP4-6 and ERG11, followed by pharmacokinetic and toxicity analyses. Eight compounds met drug-likeness criteria. Molecular docking results revealed several compounds with stronger binding affinities compared to the control (fluconazole), namely catechin (-7.1 kcal/mol) and epicatechin (-6.5 kcal/mol) for SAP4, cleomiscosin A (-9.1 kcal/mol) and cleomiscosin B (-9.2 kcal/mol) for SAP5, epicatechin and cleomiscosin A (-7.3 kcal/mol) for SAP6, and cleomiscosin A (-8.7 kcal/mol) and cleomiscosin B (-8.4 kcal/mol) for ERG11. Pharmacokinetic analysis showed these compounds possess good intestinal absorption and low toxicity profiles. Cleomiscosins A and B demonstrated the best potential as SAP4-6 and ERG11 antagonists in C. albicans with favorable pharmacokinetic and toxicity profiles.
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