PHYTOCHEMICAL ANALYSIS AND MOLECULAR DOCKING STUDIES OF BIOACTIVE COMPOUNDS FROM NEWBOULDIA LEAVIS (BOUNDRY TREE) AGAINST CANDIDA ALBICANS PROTEINS

Candida albicans is a leading opportunistic fungal pathogen responsible for nosocomial infections, including urinary tract candidiasis, with rising antifungal resistance necessitating novel therapeutic approaches. This study investigated the antifungal potential of Newbouldia laevis leaves through phytochemical and computational analyses. Ethanol extracts of the leaves were subjected to Phytochemical Analysis which identified 170 bioactive compounds with diverse pharmacological properties. Molecular docking was employed to evaluate the binding affinities of these compounds against two essential C. albicans protein targets: 14α-sterol reductase (4QUV) and secreted aspartic proteinase 3 (2H6T). Six compounds demonstrated strong binding affinities, surpassing the reference antifungal drug clotrimazole, with 3,6,6-trimethyl-1-phthalazin-1-yl-1,5,6,7-tetrahydro- and 1,2-dipiperonyl-3-imino-1,2,4-triazine showing the highest affinities (−8.9 kcal/mol). ADMET profiling revealed favorable drug-likeness, high gastrointestinal absorption, compliance with Lipinski’s rule of five, and low predicted toxicity, with some compounds exhibiting blood–brain barrier permeability. These findings highlight N. laevis as a promising source of antifungal lead compounds with dual mechanisms targeting ergosterol biosynthesis and virulence pathways in C. albicans. Further in vitro and in vivo studies are recommended to validate their therapeutic efficacy and safety.