Sharma Arun Dev, Kaur Inderjeet, Chauhan Amrita
Post Graduate department of Biotechnology, Lyallpur Khalsa College Jalandhar, Punjab, India.
Russ Agric Sci. 2023;49(2):172-183. doi: 10.3103/S106836742302012X. Epub 2023 May 17.
Palmrosa essential oil (PEO) from , is used as complementary and traditional medicine worldwide. The present study aimed at compositional profiling of PEO and molecular docking of PEO bioactive compound geraniol against fungal enzymes chitin synthase (CS), UDP-glycosyltransferase (UDPG) and glucosamine-6-phosphate synthase (GPS), as apposite sites for drug designing against "Aspergillosis" and "Mucormycosis" and in vitro confirmation. Compositional profile of PEO was completed by GC-FID analysis. For molecular docking, Patch-dock tool was conducted. Ligand-enzyme 3D interactions were also calculated. ADMET properties (absorption, distribution, metabolism, excretion and toxicity) were also calculated. GC-FID discovered the occurrence of geraniol as a major component in PEO, thus nominated for docking analysis. Docking analysis specified active binding of geraniol to GPS, CS and UDPG fungal enzymes. Wet-lab authentication was achieved by three fungal strains , and sp. Docking studies revealed that ligand geraniol exhibited intercations with GPS, CS and UDPG fungal enzymes by H-bond and hydrophobic interactions. Geraniol obeyed LIPINSKY rule, and exhibited adequate bioactivity. Wet lab results indicated that PEO was able to inhibit fungal growth against "Aspergillosis" and "Mucormycosis".
来自[产地未提及]的玫瑰草精油（PEO）在全球范围内被用作补充和传统药物。本研究旨在对PEO进行成分分析，并将PEO的生物活性化合物香叶醇与真菌酶几丁质合酶（CS）、UDP-糖基转移酶（UDPG）和葡糖胺-6-磷酸合酶（GPS）进行分子对接，作为针对“曲霉病”和“毛霉病”药物设计的合适靶点，并进行体外验证。通过气相色谱-火焰离子化检测（GC-FID）分析完成了PEO的成分分析。对于分子对接，使用了Patch-dock工具。还计算了配体-酶的三维相互作用。还计算了药物代谢动力学性质（吸收、分布、代谢、排泄和毒性）。GC-FID发现香叶醇是PEO中的主要成分，因此被指定用于对接分析。对接分析表明香叶醇与GPS、CS和UDPG真菌酶有活性结合。通过三种真菌菌株[具体菌株名称未提及]进行了湿实验室验证。对接研究表明，配体香叶醇通过氢键和疏水相互作用与GPS、CS和UDPG真菌酶表现出相互作用。香叶醇符合Lipinski规则，并表现出足够的生物活性。湿实验室结果表明，PEO能够抑制针对“曲霉病”和“毛霉病”的真菌生长。
