Department of Nunnuyiriyal, Sri Sairam Siddha Medical College and Research Centre, Chennai, Tamil Nadu, India.
Department of Sool Magalir Maruthuvam, Sri Sairam Siddha Medical College and Research Centre, Chennai, Tamil Nadu, India.
Appl Biochem Biotechnol. 2022 Mar;194(3):1039-1050. doi: 10.1007/s12010-022-03813-y. Epub 2022 Jan 8.
Vulvovaginal candidiasis called by its name Vellai Noi as per Siddha terminology is considerably the second most common cause of vaginal inflammation in the women of middle-aged group. Candida albicans are prioritised top among other pathogens in mediating vaginal inflammation and its related symptoms. Candida albicans exerts its virulence by secreting the enzyme known as secreted aspartyl proteinases (SAP) which allows hassle-free adherence and growth of the opportunistic pathogen. Hence, drugs that selectively inhibit this enzyme may act as a novel candidate drug in halting the growth and invasion of Candida albicans. Siddha formulations have century's old credit of managing infectious pathogens. The greater ideology of siddha practice is to adequately strengthen the host immunity and resistance towards infections. In the present investigation, about twelve phytocompounds have been retrieved from the siddha formulation Parangipattai Chooranam and the same were subjected to molecular docking analysis against SAP enzyme target along with standard fluconazole. Results of the present in silico investigation signify that the compounds such as beta-sitosterol, afzelin, apigenin, quercetin and rosmarinic acid ranked first by demonstrating potential binding affinity with active amino acid residues by occupying the respective binding sites (Asp 32, 83 Lys, Asp86, Gly220, Thr221 and Thr222) in comparison with standard drug fluconazole. Similar binding behaviour was exhibited by other compounds like kaempferol, carnosic acid and engeletin (Asp 32, Gly85, Asp86, Asp218, Gly220, Thr221 and Thr222) against the target amino acids. Vicenin exhibited best binding affinity of - 12.07 kcal/mol followed by beta-sitosterol (- 9.29 kcal/mol), engeletin (- 9.04 kcal/mol), afzelin (- 8.07 kcal/mol) and 4-O-caffeoylquinic acid (- 7.85 kcal/mol) in comparison with fluconazole (- 7.32 kcal/mol). From the results of the present study, it was concluded that the phytochemicals present in the siddha formulation Parangipattai Chooranam reveal significant antifungal activity by inhibiting the target enzyme (SAP) and thereby considered an excellent drug of choice for the clinical management of vaginal candidiasis.
根据顺势疗法术语，外阴阴道假丝酵母菌病（Vulvovaginal candidiasis）被称为 Vellai Noi，是中年女性阴道炎症的第二大常见病因。白色念珠菌是介导阴道炎症及其相关症状的主要病原体之一。白色念珠菌通过分泌一种名为分泌型天冬氨酸蛋白酶（SAP）的酶来发挥其毒性，从而使其能够轻松附着和生长。因此，选择性抑制这种酶的药物可能成为阻止白色念珠菌生长和侵袭的新型候选药物。顺势疗法配方具有数百年管理感染性病原体的历史。顺势疗法实践的主要理念是充分增强宿主对感染的免疫力和抵抗力。在本次研究中，从顺势疗法配方 Parangipattai Chooranam 中检索到约 12 种植物化合物，并对其与 SAP 酶靶标进行分子对接分析，同时与标准氟康唑进行对比。本计算机模拟研究的结果表明，化合物如β-谷甾醇、杨梅素、芹菜素、槲皮素和迷迭香酸通过占据相应的结合位点（Asp 32、83 Lys、Asp86、Gly220、Thr221 和 Thr222），显示出与活性氨基酸残基结合的潜在亲和力，优于标准药物氟康唑。其他化合物如山柰酚、没食子酸和恩格列汀（Asp 32、Gly85、Asp86、Asp218、Gly220、Thr221 和 Thr222）对靶氨基酸也表现出类似的结合行为。vicenin 表现出最好的结合亲和力为−12.07 kcal/mol，其次是β-谷甾醇（−9.29 kcal/mol）、恩格列汀（−9.04 kcal/mol）、杨梅素（−8.07 kcal/mol）和 4-O-咖啡酰奎尼酸（−7.85 kcal/mol），优于氟康唑（−7.32 kcal/mol）。本研究结果表明，Parangipattai Chooranam 中含有的植物化学物质通过抑制靶酶（SAP）显示出显著的抗真菌活性，因此被认为是治疗阴道念珠菌病的理想药物。
