ArticleBiomedica : revista del Instituto Nacional de Salud2026
Docking prediction, molecular dynamics and antibiofilm effect of linalool against Candida albicans strains from vulvovaginal secretions
Article in Biomedica : revista del Instituto Nacional de Salud, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Introduction: Vulvovaginal candidiasis is a prevalent fungal infection, predominantly caused by Candida albicans. Biofilm formation plays a central role in disease persistence and therapeutic failure by enhancing fungal tolerance to conventional antifungal agents. Objective: To evaluate the antibiofilm activity of linalool against C. albicans strains isolated from vulvovaginal secretions and to investigate its potential molecular interactions with 1,3-β-glucan synthase, a key enzyme involved in fungal cell wall biosynthesis. Materials and methods: The antibiofilm effect of linalool was assessed in vitro using the crystal violet assay against a clinical isolate (C. albicans LM 129) and a reference strain (C. albicans ATCC 76485). Nystatin was included as a comparator antifungal. In parallel, molecular docking analyses were performed using AutoDock 4.2, followed by molecular dynamics simulations conducted in GROMACS 2022.3 to evaluate the stability of the linalool-enzyme complex. Results: Linalool significantly reduced biofilm formation in both C. albicans strains, with an average inhibition of 74.65%, whereas nystatin exhibited limited antibiofilm activity. Docking studies revealed that linalool interacts with the active site of 1,3-β-glucan synthase, presenting a binding free energy (ΔG) of -6.0 kcal/mol, comparable to the control ligand castanospermine (-7.0 kcal/mol). Molecular dynamics simulations demonstrated structural stability of the linalool-enzyme complex over a 30 ns trajectory, supporting the persistence of these interactions under dynamic conditions. Conclusions: Linalool exhibits relevant antibiofilm activity against C. albicans and shows stable interactions with 1,3-β-glucan synthase, suggesting a plausible inhibitory mechanism. These findings support the potential of linalool as a natural scaffold for the development of alternative therapeutic strategies for vulvovaginal candidiasis.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.