ArticleBulletin of the National Research Centre2022
Essential oil from
Article in Bulletin of the National Research Centre, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 15 citations in OpenAlex.
- Article
- Pro-fertility andProtein and peptide letters · 2025Article
- Natural Source-Derived Compounds with Antifungal Activity Against Medically Relevant Fungi.Infection and drug resistance · 2025Review
- Molecular Docking and anti-MRSA effects of bioactive compounds fromIn silico pharmacology · 2025Article
- Article
- Enzymatic and proteomic exploration into the inhibitory activities of lemongrass and lemon essential oils againstFrontiers in microbiology · 2022Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundAspergillosis, has recently confounded some states of India. Due to major role in fungal cell wall synthesis, in the present study UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase were chosen as an appropriate sites to design drug. The objective of present study was molecular docking of lemon grass essential oil component citral and in vitro validation. GC-FID analysis was used to find out aromatic profile. For docking, Patch-dock analysis was used. Ligand Protein 2D and 3D Interactions were also studied. Drug likeliness, and toxicity profile were also studied. Docking analysis indicated effective binding of citral to UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase. In vitro validation was performed by fungal strain
resultsGC-FID profiling revealed the presence of citral as major bioactive compound. Interactions results indicated that, UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase enzymes and citral complexes forms hydrogen and hydrophobic interactions. Citral also depicted drug likeliness by LIPINSKY rule, sufficient level of bioactivity, drug likeliness and toxicity.
conclusionIn vitro results revealed that lemon grass oil was able to inhibit growth of fungal strains toxicity thus signifying its role as potent anti-fungal drug. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s42269-022-00711-5.
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