Molecular Docking and Zone Inhibition Analysis of Fractionated Ethanol Extract of Zingiber officinale var. rubrum Against Candida albicans as Oral Antifungal

Ginger is a herb that can be used as an alternative medicine because it has anti-bacterial, antioxidant, anti-inflammatory, analgesic and antifungal properties. This study aims to identify the potency of red ginger ethanol extract against Candida albicans protein by using in silico and in vitro approaches. Several ginger-derived compounds were obtained from PubChem, while the target protein 4J14 was obtained from the Protein Data Bank (PDB) database. Prediction of Activity Spectra for Substances (PASS) Online was used to predict each compound’s biological function. Before molecular docking analysis, the 3D ligand site web server determined the binding site coordinates. PyRx was then used to perform molecular docking analysis on ginger compounds and the target protein 4J14, with fluconazole and posaconazole serving as controls. Additional analysis was used to identify amino acid residues in the complexes. The Chimera software was employed to describe protein compound complexes. The inhibitory zones of red ginger and fluconazole on fungal growth were determined in vitro. The molecular docking results showed that gamma-sitosterol had a more negative binding affinity (−9.6 kcal/mol) than fluconazole (−8.7 kcal/mol). Moreover, it affected the biological response of the target protein 4J14 or cytochrome 450, which is an essential protein in the fungal infection process. In vitro tests proved that a red ginger extract concentration of 15 mg/mL had antifungal potential. In silico and in vitro studies revealed that red ginger extract has the potential to be an antifungal agent. HIGHLIGHTS Since there have been numerous studies on the content of red ginger compounds with essential oils that have been shown to have antifungal potential, the fractionation approach was used to extract active compounds in red ginger that are devoid of essential oils in order to determine the antifungal potential The biological response of cytochrome 450, also known as target protein 4J14, is impacted by gamma-sitosterol. This protein is crucial for the mechanisms involved in fungal infection An extract from red ginger exhibited the same antifungal potential as fluconazole, according to in vitro experiments GRAPHICAL ABSTRACT