评价：从分子对接和 MD 模拟研究中获得的抗菌活性的见解。
Evaluation of the Antimicrobial Activities of : An Insight from Molecular Docking and MD-Simulation Studies.
机构信息
Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar-190006, India.
Department of Family and Community Medicine, Albaha University, Albaha-65511, Kingdom of Saudi Arabia.
出版信息
Med Chem. 2022;18(10):1109-1121. doi: 10.2174/1573406418666220429093956.
ETHNOPHARMACOLOGICAL RELEVANCE
The burden of antimicrobial resistance demands a continued search for new antimicrobial drugs. The synthetic drugs used clinically have serious side effects. Natural products or compounds derived from natural sources show diversity in structure and play an essential role in drug discovery and development.
OBJECTIVE
Delphinium roylei is an important medicinal herb of Kashmir Himalaya, India. Traditionally this medicinal plant treats liver infections, skin problems, and chronic lower back pain. The current study evaluates the antimicrobial potential of various extracts by in -vitro and in -silico studies.
METHODS
Three extracts and 168 bioactive compounds analysed through LC-MS data, with the vast majority of them having therapeutic applications. D. roylei have been screened for the antimicrobial activity against bacteria (Escherichai coli, Streptococcus pneumonia, Haemophilus influenzae, Neisseria mucosa) and fungi (Candida albicans, Candida glabrata, Candida paropsilosis) species through molecular docking using autodock Vina, MD simulation and a broth microdilution method for minimum inhibitory concentration (MIC) evaluation.
RESULTS
The extracts and the compounds analyzed through the LC-MS technique of Delphinium roylie showed significant antimicrobial activity.
CONCLUSION
Our study established that the leaf extracts of Delphinium roylei exhibit antimicrobial activity and thus confirm its importance in traditional medicine.
民族药理学相关性
抗微生物药物耐药性的负担要求持续寻找新的抗微生物药物。临床上使用的合成药物有严重的副作用。天然产物或来源于天然来源的化合物在结构上表现出多样性，在药物发现和开发中起着至关重要的作用。
目的
蓝雀花是印度克什米尔喜马拉雅山的一种重要药用植物。传统上，这种药用植物可用于治疗肝脏感染、皮肤问题和慢性下腰痛。本研究通过体外和计算研究评估了各种提取物的抗菌潜力。
方法
通过 LC-MS 数据分析了三种提取物和 168 种生物活性化合物，其中绝大多数具有治疗应用。使用 Autodock Vina 进行分子对接、MD 模拟和肉汤微量稀释法评估最小抑菌浓度（MIC），对蓝雀花的叶提取物进行了针对细菌（大肠杆菌、肺炎链球菌、流感嗜血杆菌、粘膜炎奈瑟菌）和真菌（白色念珠菌、光滑念珠菌、近平滑念珠菌）的抗菌活性筛选。
结果
通过 LC-MS 技术分析的蓝雀花提取物和化合物显示出显著的抗菌活性。
结论
我们的研究证实，蓝雀花的叶提取物具有抗菌活性，从而证实了其在传统医学中的重要性。
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