Wahman Rofida, Mohamed Shaymaa, Bayoumi Soad, Morsy Rana, Shafie Salma, Abdelraheem Nada, Abdelaziz Fatma, Hussein Salma, Ibrahim Radwa, Mohammed Norhan, Yones Doaa, Mohammed Sara, Ahmad Alzahraa
Department of Pharmacognosy, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt.
Department of Pharmacognosy and Pharmaceutical Chemistry, College of Pharmacy, Taibah University, Al Madinah Al Munawarah, 41477, Saudi Arabia.
BMC Complement Med Ther. 2025 May 22;25(1):185. doi: 10.1186/s12906-025-04868-0.
Scabies, sarcoptic itch, is a highly contagious and pruritic skin inflammation. Given their ecological benefits and previous therapeutic properties, essential oils are worth investigating as potentially safer alternatives to synthetic anti-scabies agents.
This study aimed to evaluate the effectiveness of three essential oils derived from cassia barks, myrrh oleo-gum-resin, and fennel fruits against Sarcoptes scabiei (Linnaeus, 1758), the causative agent of scabies, using lemongrass and clove essential oils as standards. Additionally, the study explored the structure-activity relationship by characterizing the chemical compositions of these essential oils. Further, a molecular docking study was performed to get further insights into the mechanism of the scabicidal effect of the active essential oils.
Essential oils were extracted by hydro-distillation from dried cassia, myrrh, and fennel using the Clevenger apparatus, and their chemical profiles were characterized using gas chromatography-mass spectrometry (GC-MS) analysis. The contact bioassay method was utilized to assess their scabicidal activities. The molecular docking study incorporated two target enzymes, glutathione transferase (GST) and inactive serine proteases of scabies mite (SMIPP-S-D1). This is owing to the involvement of these two enzymes in the scabies defense mechanisms.
The GC-MS analysis identified (E)-cinnamaldehyde as the primary constituent in cassia essential oil, while β-ocimene, α-copaene, and trans-α-bisabolene were major components of myrrh essential oil. Fennel essential oil predominantly consisted of estragole. The contact bioassay demonstrated noteworthy scabicidal activities of cassia and myrrh essential oils, against all tested stages of S. scabiei. The docking analysis revealed higher binding affinities between the main phytochemicals of these active essential oils and GST, with binding scores ranging from - 7.7 to - 5.3 kcal/mol, compared to lemongrass and clove essential oils' main components. Additionally, these components displayed favorable binding affinities to SMIPP-S-D1 ranging from - 5.5 to - 4.0 kcal/mol, comparable to lemongrass and clove essential oils' main components. These findings suggest that cassia and myrrh essential oils could inhibit the defense mechanisms of scabies mites.
These findings revealed the potential for anti-scabies of essential oils from cassia bark and myrrh oleo-gum-resin, which could effectively control scabies. The Docking analysis showed strong to moderate binding affinities of major components of cassia and myrrh essential oils towards GST and SMIPP-S-D1 enzymes.
疥疮，即疥螨性瘙痒症，是一种具有高度传染性且瘙痒的皮肤炎症。鉴于其生态效益和先前的治疗特性，精油作为合成抗疥疮药物潜在的更安全替代品值得研究。
本研究旨在以柠檬草和丁香精油为标准，评估由桂皮、没药油胶树脂和茴香果实提取的三种精油对疥疮病原体疥螨（1758年，林奈）的有效性。此外，该研究通过对这些精油的化学成分进行表征来探索构效关系。进一步进行分子对接研究，以更深入了解活性精油杀疥作用的机制。
使用克莱文杰装置通过水蒸馏法从干燥的桂皮、没药和茴香中提取精油，并使用气相色谱 - 质谱联用（GC - MS）分析对其化学特征进行表征。采用接触生物测定法评估它们的杀疥活性。分子对接研究纳入了两种靶酶，即谷胱甘肽转移酶（GST）和疥螨无活性丝氨酸蛋白酶（SMIPP - S - D1）。这是由于这两种酶参与了疥疮的防御机制。
GC - MS分析确定（E）-肉桂醛是桂皮精油的主要成分，而β - 罗勒烯、α - 可巴烯和反式α - 红没药烯是没药精油的主要成分。茴香精油主要由草蒿脑组成。接触生物测定表明桂皮和没药精油对疥螨的所有测试阶段均具有显著的杀疥活性。对接分析显示，与柠檬草和丁香精油的主要成分相比，这些活性精油的主要植物化学成分与GST之间具有更高的结合亲和力，结合分数范围为 - 7.7至 - 5.3千卡/摩尔。此外，这些成分对SMIPP - S - D1显示出良好的结合亲和力，范围为 - 5.5至 - 4.0千卡/摩尔，与柠檬草和丁香精油的主要成分相当。这些发现表明桂皮和没药精油可以抑制疥螨的防御机制。
这些发现揭示了桂皮树皮和没药油胶树脂精油的抗疥疮潜力，它们可以有效控制疥疮。对接分析表明桂皮和没药精油的主要成分对GST和SMIPP - S - D1酶具有强至中等的结合亲和力。
