This study aimed to analyze the potential of active compounds in pegagan (Centella asiatica) as natural antifungal agents using an in silico approach with PASS Online, SwissADME, and pkCSM. The PASS Online analysis showed that most active compounds of pegagan had antifungal activity probability (Pa) values above 0.5, indicating relatively high biological potential. The compounds with the highest activity were 3-O-beta-D-Glucopyranosyl sitosterol (0.722), Centellin (0.715), Centellicin (0.655), Asiatic acid (0.651), and Kaempferol (0.651). Triterpenoid, flavonoid, and sesquiterpene compounds are known to act through mechanisms including disruption of the fungal cell membrane, inhibition of cell wall synthesis, interference with energy metabolism, and enhancement of oxidative stress in pathogenic cells. SwissADME analysis indicated that the majority of compounds exhibited good solubility, moderate lipophilicity, and bioavailability scores consistent with biological activity. Acetylursolic acid showed the highest bioavailability score of 0.85, while most other compounds ranged between 0.55 and 0.56. The drug-likeness results demonstrated that most compounds complied with Lipinski, Veber, and Muegge rules, indicating their potential as bioactive antifungal candidates. Physicochemical property analysis revealed TPSA values, hydrogen-bond donors and acceptors, and molecular flexibility that support membrane penetration and interactions with fungal biological targets. In addition, pkCSM results showed that most compounds were non-mutagenic, non-hepatotoxic, and exhibited relatively low environmental toxicity. Overall, the results suggest that pegagan has strong potential as a source of environmentally friendly natural antifungal compounds and may be further developed as a biofungicide for controlling fungal diseases in oil palm plants.
Danie Indra Yama, Muhammad Fiqri Marwanto, Adinda Aurelia Putri et al.· ROCE : Jurnal Pertanian Tera...· 0 citations
Traditional medicinal plants continue to serve as important sources of therapeutic agents due to their diverse bioactive compounds and generally favorable safety profiles. This review aims to comprehensively summarize the ethnomedicinal uses, phytochemical constituents, and therapeutic activities of Lycopodium cernuum, highlighting its potential for drug development. A systematic search of major scientific databases and authoritative references was conducted with no a priori restriction on publication year or language, yielding 50 eligible articles published between 1948 and 2024. L. cernuum has been widely utilized in traditional medicine systems across Asia, Latin America, and other regions to manage conditions related to inflammation, metabolic disorders, infections, and cancer-associated symptoms. Phytochemical investigations have identified diverse secondary metabolites, particularly alkaloids, flavonoids, phenolics, and terpenoids, which are proposed to underlie its pharmacological effects. Preclinical evaluations indicate that L. cernuum exerts multi-target activities on inflammatory, oxidative, metabolic, infectious, and immune pathways, including anti-inflammatory, antioxidant, antimicrobial, anticancer, antiviral, antidiabetic, antiplatelet, and immunomodulatory effects, thereby providing mechanistic support for several of its traditional uses. Preliminary toxicological studies suggest a relatively wide safety margin at commonly tested doses. Nevertheless, the current evidence base is limited by a predominance of in vitro and animal studies, heterogeneous experimental designs, and a lack of standardized extracts and dose–response evaluations, while clinical data in humans are virtually absent. Collectively, these findings underscore the promising pharmacological potential of L. cernuum and highlight the need for rigorously designed studies, particularly well-controlled clinical trials and mechanistic investigations, to validate its efficacy and safety and to inform its rational development as a therapeutic agent.
Rollando Rollando, Dodi Iskandar, V. D. Kharisma et al.· Majalah Obat Tradisional· 0 citations
This study evaluated the antifungal potential of bioactive compounds present in betel nut seeds (Areca catechu L.) through an in silico approach. The assessment included prediction of antifungal activity (Pa), pharmacokinetic profiling using SwissADME, evaluation of physicochemical and drug-likeness properties, and toxicity prediction with pkCSM. The results indicated that betel nut seeds contain various bioactive constituents, including phenolic compounds, flavonoids, alkaloids, fatty acids, and proanthocyanidins, which may contribute to antifungal activity through different mechanisms. Among the analyzed compounds, proanthocyanidins showed the highest predicted antifungal activity, followed by arecoline and catechin. These compounds are expected to inhibit fungal growth by disrupting cell membrane integrity, reducing biofilm formation, and interfering with essential metabolic pathways. Pharmacokinetic analysis revealed that low-molecular-weight compounds, such as catechin, certain alkaloids, and fatty acids, generally exhibited greater solubility and drug-likeness, suggesting greater bioavailability. In contrast, larger polyphenolic compounds demonstrated lower absorption potential but may remain active through direct interactions with fungal cell surfaces. Toxicity predictions suggested that most compounds pose relatively low mutagenic risk, although some alkaloids may have hepatotoxic potential. Overall, the findings indicate that the antifungal properties of Areca catechu are likely attributable to the combined action of multiple bioactive compounds, highlighting its potential as a natural source for developing environmentally friendly antifungal agents.
Erwan, E. Saputra, Deky Alfiansyah et al.· ROCE : Jurnal Pertanian Tera...· 0 citations
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