Investigation of Some Natural Products as an Inhibitor of Agglutinin-Like Sequence (Als3) from Candida albicans (Skin Candidiasis): An in-Silico Study

Abstract

Background: Candida albicans is one of the most common fungal pathogens responsible for skin infections. Agglutinin-like sequence 3 (Als3) is a major adhesin protein expressed on the surface of Candida albicans cells. Herbal compounds play a significant role in human health due to their biological activities. Objectives: The purpose of this study was to investigate the anti-Als3 effects of some phenolic, terpenoid, saponin, alkaloid, polyphenolic, and naphthoquinone compounds. Methods: The two-dimensional (2D) structures of 24 compounds were obtained from the PubChem database as ligands. They were optimized using the mm2 method with Chem3D software (version 20.1.1.125). The ligands were then evaluated as inhibitors against the active site of Als3 using Autodock Vina software. The output results were analyzed and assessed using Discovery Studio software (version 16.1.0). Results: The results demonstrated that compounds such as rutin, linalool, digitalin, atropine, epigallocatechin, and lawsoniaside can serve as strong inhibitors of Als3 by forming hydrogen bonds for inhibition. Among these compounds, rutin was observed to be more effective and potent than the others. Conclusions: This study highlights the potential of compounds such as rutin, linalool, digitalin, atropine, epigallocatechin, and lawsoniaside as robust inhibitors of Als3 for the treatment of skin infections in medications, ointments, and cleansing products.