ArticleCell biochemistry and biophysics2025
In Silico Evaluation of Acalypha indica Phytochemicals as Potential Antifungal Agents Targeting Saccharomyces cerevisiae Lanosterol 14-Alpha Demethylase.
Article in Cell biochemistry and biophysics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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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.
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Who cites it
1 citing paper in PubMed.
- Anti-inflammatory evaluation of HPLC-GC quantified phytochemicals from Acalypha indica L. using LPS-induced inflammation model.Inflammopharmacology · 2026Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rise in antifungal resistance underscores the need to explore novel bioactive compounds. This study investigates phytochemicals from Acalypha indica as potential inhibitors of lanosterol 14-alpha demethylase (CYP51) in Saccharomyces cerevisiae. A total of sixteen phytocompounds were evaluated using molecular docking, MM/GBSA binding free energy estimation, pharmacokinetic and toxicity predictions, and 200 ns molecular dynamics (MD) simulations. Among them, stigmasterol, aurantiamide, and beta-sitosterol showed strong binding affinities, comparable to standard drugs fluconazole and itraconazole. ADME analysis revealed good drug-likeness and gastrointestinal absorption for aurantiamide and 2-methylanthraquinone. ProTox-III predictions indicated low mutagenic and carcinogenic risks for most compounds, although aurantiamide may have nephrotoxic and respiratory toxicity concerns. Top ligands aurantiamide and stigmasterol were further subjected to MD simulations, which demonstrated stable RMSD, low RMSF, and well-maintained secondary structure, indicating strong interaction persistence and structural integrity. Ligand behaviour metrics (rGyr, SASA, MolSA, PSA, intra-HB) supported their binding stability. While aurantiamide exhibited an unfavourable binding energy (+228.37 kcal/mol), stigmasterol displayed a significantly favourable ΔG_bind (-93.36 kcal/mol). These findings suggest that stigmasterol and related phytochemicals hold promise as natural antifungal agents. However, further in vitro and in vivo validation, along with structure-activity relationship (SAR) optimization, is essential for clinical advancement.
Indexed as
Identifiers
40694301What Socratic 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 Socratic graph.