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整合网络药理学、分子对接和模拟技术以评估[某种植物名称]中的植物化学物质对宫颈癌的作用。 (注:原文中“from”后面缺少具体植物名称)

Integration of network pharmacology, molecular docking, and simulations to evaluate phytochemicals from against cervical cancer.

作者信息

Bhattacharya Kunal, Chandra Nath Bhargab, Ahmed Ekbal, Khanal Pukar, Chanu Nongmaithem Randhoni, Deka Satyendra, Das Dibyajyoti, Shrivastava Amit Kumar

机构信息

Pratiksha Institute of Pharmaceutical Sciences Guwahati Assam 781026 India.

Royal School of Pharmacy, The Assam Royal Global University Assam 781035 India.

出版信息

RSC Adv. 2024 Jan 30;14(6):4188-4200. doi: 10.1039/d3ra06297j. eCollection 2024 Jan 23.

Abstract

: Cervical cancer is prevalent among women worldwide. It is a type of cancer that occurs in the cells of the cervix, the lower part of the uterus. Mostly, it is observed in developing nations due to limited access to screening tools. Natural products with anticancer properties and fewer side effects have gained attention. Therefore, this study evaluates the potential of as a natural source for treating cervical cancer. : Phytocompounds present in were screened for their molecular properties and drug-likeness. The selected compounds were studied using systems biology tools such as network pharmacology, molecular docking, and molecular dynamics simulations, including MMGBSA studies. : Through network pharmacology, molecular docking, and molecular dynamics simulations, quercetin 3-O-β-d-glucopyranosyl-(1→2)-rhamnopyranoside was identified as a hit compound targeting HRAS and VEGFA proteins. These proteins were found to be responsible for the maximum number of pathway modulations in cervical cancer. : exhibits potential for treating cervical cancer due to the presence of quercetin 3-O-β-d-glucopyranosyl-(1→2)-rhamnopyranoside. Further validation of these findings through and studies is required.

摘要

宫颈癌在全球女性中普遍存在。它是一种发生在子宫下部宫颈细胞中的癌症。大多数情况下,由于筛查工具获取有限,在发展中国家更为常见。具有抗癌特性且副作用较少的天然产物受到了关注。因此,本研究评估了[具体物质未提及]作为治疗宫颈癌天然来源的潜力。:对[具体物质未提及]中存在的植物化合物进行了分子特性和类药性筛选。使用网络药理学、分子对接和分子动力学模拟等系统生物学工具对所选化合物进行了研究,包括MMGBSA研究。:通过网络药理学、分子对接和分子动力学模拟,槲皮素3 - O - β - d - 吡喃葡萄糖基 - (1→2) - 鼠李糖苷被鉴定为靶向HRAS和VEGFA蛋白的命中化合物。发现这些蛋白在宫颈癌中负责最多数量的信号通路调节。:由于存在槲皮素3 - O - β - d - 吡喃葡萄糖基 - (1→2) - 鼠李糖苷,[具体物质未提及]具有治疗宫颈癌的潜力。需要通过[具体研究未提及]和[具体研究未提及]研究对这些发现进行进一步验证。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b9b0/10825855/bccc13cc5d2f/d3ra06297j-f1.jpg

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