Simhadri Vsdna Nagesh, Muniappan Muthuchamy, Kannan Iyanar, Viswanathan Subramanyam
Department of Pharmacology, Tagore Medical College and Hospital, Chennai, India.
Department of Pharmacology, Sree Balaji Medical College and Hospital, Chennai, India.
Curr Med Mycol. 2017 Dec;3(4):6-14. doi: 10.29252/cmm.3.4.6.
Soleshine is a polyherbal preparation established in the market for the treatment of cracks and tinea pedis, which is applied externally. This preparation is composed of the extracts of indigenous plants, namely and , mixed with castor oil and sesame oil. In the present study, an attempt was made to identify the constituents of soleshine and identify some potential drug-like molecules that can inhibit important drug targets of the dermatophytes using molecular docking method.
The active ingredients of polyherbal preparation were identified with the aid of gas chromatography-mass spectrometry (GC-MS). Two major compounds were selected based on the retention time and percentage of the area covered in the graph for docking study. The three-dimensional structures of 1,3-β-glucan synthase, chitinase, fungalysin, and lumazine synthase were derived by homology modelling using MODELLER software, version 9.0. The docking of the ligand and receptor was performed using iGEMDOCK and AutodockVina software. The physicochemical properties, lipophilicity, hydrophilicity, and drug likeness properties were obtained from the Swiss ADME online server tool.
The GC-MS analysis demonstrated the presence of different phytochemical compounds in the extract of polyherbal preparation. A total of 20 compounds were identified, among which 3,7-dimethyl-2,6-octadienaland 2-pentene-2-methyl were the major compounds. Regarding 3,7-dimethyl-2,6-octadienal, the covered area and height were 40.15% and 46.17%, respectively. These values were 31.90% and 23.33% for 2-pentene-2-methyl, respectively. These two major compounds had an excellent binding affinity and obeyed the rules for the drug likeness and lead likeness.
As the findings indicated, the two major ingredients present in soleshine showed a good antifungal activity as they inhibited the enzymes responsible for the survival of fungal organism; furthermore, they were appropriate for the lead molecules.
日光宝是一种已在市场上确立用于治疗足部干裂和足癣的多草药制剂，通过外用给药。该制剂由本地植物提取物（即[植物名称1]和[植物名称2]）与蓖麻油和芝麻油混合而成。在本研究中，尝试鉴定日光宝的成分，并使用分子对接方法鉴定一些可能抑制皮肤真菌重要药物靶点的潜在类药物分子。
借助气相色谱 - 质谱联用仪（GC - MS）鉴定多草药制剂的活性成分。根据保留时间和图谱中覆盖面积的百分比选择两种主要化合物用于对接研究。使用版本9.0的MODELLER软件通过同源建模获得1,3 - β - 葡聚糖合酶、几丁质酶、真菌溶素和核黄素合酶的三维结构。使用iGEMDOCK和AutodockVina软件进行配体与受体的对接。从瑞士ADME在线服务器工具获得物理化学性质、亲脂性、亲水性和类药物性质。
GC - MS分析表明多草药制剂提取物中存在不同的植物化学成分。共鉴定出20种化合物，其中3,7 - 二甲基 - 2,6 - 辛二烯醛和2 - 戊烯 - 2 - 甲基是主要化合物。对于3,7 - 二甲基 - 2,6 - 辛二烯醛，覆盖面积和高度分别为40.15%和46.17%。对于2 - 戊烯 - 2 - 甲基，这些值分别为31.90%和23.33%。这两种主要化合物具有出色的结合亲和力，并且符合类药物和类先导物的规则。
如研究结果所示，日光宝中存在的两种主要成分表现出良好的抗真菌活性，因为它们抑制了负责真菌生物体存活的酶；此外，它们适用于作为先导分子。
