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钩藤化合物的植物化学分析、体外生物活性及基于分子对接、MD 模拟和 ADMET 的计算机辅助分析,作为潜在的黑色素瘤抑制剂。

Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis of Hook Compounds as Potential Melanoma Inhibitors Based on Molecular Docking, MD Simulations, and ADMET.

机构信息

Faculty of Applied Sciences and Biotechnology, Shoolini University, P.O. Box 9, Head Post Office, Solan 173212, India.

Department of Biotechnology, University Institute of Biotechnology, Chandigarh University, Gharuan, Mohali 140413, India.

出版信息

Molecules. 2023 Jun 29;28(13):5108. doi: 10.3390/molecules28135108.

DOI:10.3390/molecules28135108
PMID:37446769
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10343834/
Abstract

Hook is a perennial Himalayan medicinal herb of the Rosaceae family. The present study aimed to evaluate biological activities such as the antioxidant, antibacterial, and anticancer activities of roots and shoots of and its synergistic antibacterial activity with antibacterial drugs. Folin-Ciocalteau and aluminium chloride methods were used for the calculation of total phenolic (TPC) and flavonoid content (TFC). A DPPH radical scavenging assay and broth dilution method were used for the determination of the antioxidant and antibacterial activity of the root and shoot extracts of . Cytotoxic activity was determined using a colorimetric MTT assay. Further, phytochemical characterization of the root and shoot extracts was performed using the Gas chromatography-mass spectrophotometry (GC-MS) method. The TPC and TFC were found to be higher in the methanolic root extract of . The methanolic shoot extract of showed good antioxidant activity, while then-hexane root extract of showed strong cytotoxic activity against tested SK-MEL-28 cells. Subsequently, in silico molecular docking studies of the identified bioactive compounds predicted potential anticancer properties. This study can lead to the production of new herbal medicines for various diseases employing , leading to the creation of new medications.

摘要

钩藤是蔷薇科的一种多年生喜马拉雅药用草本植物。本研究旨在评估其根和茎的生物活性,如抗氧化、抗菌和抗癌活性,并研究其与抗菌药物的协同抗菌活性。采用福林-考尔法和三氯化铝法计算总酚(TPC)和类黄酮含量(TFC)。使用 DPPH 自由基清除法和肉汤稀释法测定根和茎提取物的抗氧化和抗菌活性。使用比色 MTT 法测定细胞毒性活性。此外,还采用气相色谱-质谱联用(GC-MS)法对根和茎提取物进行了植物化学表征。结果表明,钩藤根的甲醇提取物中的 TPC 和 TFC 含量较高。钩藤茎的甲醇提取物具有良好的抗氧化活性,而钩藤根的正己烷提取物对测试的 SK-MEL-28 细胞具有很强的细胞毒性活性。随后,通过计算机分子对接研究预测了鉴定出的生物活性化合物的潜在抗癌特性。这项研究可以为各种疾病生产新的草药,利用钩藤,开发新的药物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/6c9b63d9f0c8/molecules-28-05108-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/a16de66d32f6/molecules-28-05108-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/0e82698276ca/molecules-28-05108-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/7c3ffb7c0a34/molecules-28-05108-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/e5992730081d/molecules-28-05108-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/9a99916eb201/molecules-28-05108-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/eb3e2bf3c1cc/molecules-28-05108-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/73a1feb01846/molecules-28-05108-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/1bdf59495adf/molecules-28-05108-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/64d15c17e18e/molecules-28-05108-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/6c9b63d9f0c8/molecules-28-05108-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/a16de66d32f6/molecules-28-05108-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/0e82698276ca/molecules-28-05108-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/7c3ffb7c0a34/molecules-28-05108-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/e5992730081d/molecules-28-05108-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/9a99916eb201/molecules-28-05108-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/eb3e2bf3c1cc/molecules-28-05108-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/73a1feb01846/molecules-28-05108-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/1bdf59495adf/molecules-28-05108-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/64d15c17e18e/molecules-28-05108-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fcd/10343834/6c9b63d9f0c8/molecules-28-05108-g010.jpg

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