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采用分子对接研究筛选叶下珠植物成分的抗病毒和抗菌活性。

Screening of Phyllanthus niruri Leaves Phytoconstituents for Antiviral and Antibacterial Activity by Molecular Docking Studies.

机构信息

Pharmaceutical Chemistry, Institute of Pharmaceutical Technology, Sri Padmavathi Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, India.

Gitam Institute of Science, Gitam Deemed University, Visakhapatnam, Andhra Pradesh, India.

出版信息

Adv Exp Med Biol. 2023;1423:115-122. doi: 10.1007/978-3-031-31978-5_9.

DOI:10.1007/978-3-031-31978-5_9
PMID:37525036
Abstract

The genus Phyllanthus belongs to one of the largest plant families, the Phyllantaceae (L.). Phyllanthus niruri is an annual perennial herb that grows in tropical Asia, America, China, and the islands of the Indian Ocean. Numerous alkaloids, steroids, flavonoids, lignans, coumarins, polyphenols, and lipids are present in Phyllanthus. The effects of plants have been studied for a variety of purposes, including their antioxidant (Giribabu et al., Evid Based Complement Alternat Med, 2014), anti-inflammatory (Porto et al., Revista Brasileira de Pharmacognosy, 2013), antinociceptive (Sathisha et al., Indian Drugs, 2009), analgesic (Mostofa et al., BMC Complement Altern Med, 2017), antiulcer (Mali et al., Biomed Aging Pathol, 2011), antiarthritic (Obidike and Salawu, Planta Medica, 2010), antiplasmodial (Shilpa et al., Environ Dis, 2018), immunomodulatory (Manikkoth et al., Anticonvulsant activity of Phyllanthus amarus in experimental animal models), anticonvulsant (Wasnik et al., Int J Pharm Sci Rev Res, 2014), antidepressant (Venkateswaran et al., Effects of an extract from Phyllanthus niruri on hepatitis B and woodchuck hepatitis viruses: In vitro and in vivo studies (antiviral agent/Marmota monax/DNA polymerase/hepatitis B surface antigen/woodchuck hepatitis surface antigen). In Hepatitis B and The Prevention of Primary Cancer of The Liver: Selected Publications of Baruch S Blumberg, pp 535-539), antiviral (Venkateswaran et al., Effects of an extract from Phyllanthus niruri on hepatitis B and woodchuck hepatitis viruses: In vitro and in vivo studies (antiviral agent/Marmota monax/DNA polymerase/hepatitis B surface antigen/woodchuck hepatitis surface antigen). In Hepatitis B and The Prevention of Primary Cancer of The Liver: Selected Publications of Baruch S Blumberg, pp 535-539), antitumor (Sharma et al., Asian Pac J Cancer Prev, 2009), hyperlipidemia (Khanna et al., J Ethnopharmacol, 2002), and antifertility (Ezeonwu, Inquiries J, 2011). For additional docking investigations with distinct proteins, the leaf chemicals are assessed, that is, the crystal structure of serine protease hepsin in complex with inhibitor [PDB ID:5 CE1] for antiviral activity human topoisomerase II beta in complex with DNA and etoposide [PDB ID:3QX3] and crystal structure of E. coli GyraseB 24 kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl) pyridine-3-carboxamide [PDB ID: 6F86] for antibacterial activity and have been selected. To evaluate the in silico results and grading of virtual screening, or molecular docking, ritonavir antiviral activity and ampicillin for antibacterial activity were used as a benchmark.

摘要

属 Phyllanthus 属于最大的植物科之一,叶下珠科(L.)。 Phyllanthus niruri 是一种一年生多年生草本植物,生长在热带亚洲、美洲、中国和印度洋岛屿上。 Phyllanthus 中存在许多生物碱、类固醇、类黄酮、木脂素、香豆素、多酚和脂质。植物的作用已被研究用于多种目的,包括其抗氧化(Giribabu 等人,证据基础补充和替代医学,2014 年)、抗炎(Porto 等人,巴西药草学杂志,2013 年)、抗伤害性(Sathisha 等人,印度药物,2009 年)、镇痛(Mostofa 等人,BMC 补充替代医学,2017 年)、抗溃疡(Mali 等人,生物医学衰老病理学,2011 年)、抗关节炎(Obidike 和 Salawu,药用植物,2010 年)、抗疟原虫(Shilpa 等人,环境疾病,2018 年)、免疫调节(Manikkoth 等人,Phyllanthus amarus 的抗惊厥活性在实验动物模型中)、抗惊厥(Wasnik 等人,国际药物科学评论研究,2014 年)、抗抑郁(Venkateswaran 等人,Phyllanthus niruri 提取物对乙型肝炎和土拨鼠肝炎病毒的影响:体外和体内研究(抗病毒剂/ Marmota monax / DNA 聚合酶/乙型肝炎表面抗原/土拨鼠肝炎表面抗原)。在乙型肝炎和原发性肝癌的预防:Baruch S Blumberg 的精选出版物,第 535-539 页)、抗病毒(Venkateswaran 等人,Phyllanthus niruri 提取物对乙型肝炎和土拨鼠肝炎病毒的影响:体外和体内研究(抗病毒剂/ Marmota monax / DNA 聚合酶/乙型肝炎表面抗原/土拨鼠肝炎表面抗原)。在乙型肝炎和原发性肝癌的预防:Baruch S Blumberg 的精选出版物,第 535-539 页)、抗肿瘤(Sharma 等人,亚洲太平洋癌症预防杂志,2009 年)、高脂血症(Khanna 等人,民族药理学杂志,2002 年)和抗生育(Ezeonwu,询问 J,2011 年)。为了进行与不同蛋白质的附加对接研究,评估了叶化学物质,即丝氨酸蛋白酶 hepsin 与抑制剂 [PDB ID:5CE1] 的复合物的抗病毒活性人拓扑异构酶 II beta 与 DNA 和依托泊苷 [PDB ID:3QX3] 的复合物以及大肠杆菌 GyraseB 24 kDa 与 4-(4-溴-1H-吡唑-1-基)-6-[[(乙基氨基)羰基]氨基]-N-(吡啶-3-基)吡啶-3-羧酰胺 [PDB ID:6F86] 的复合物的晶体结构用于抗菌活性,并进行了选择。为了评估虚拟筛选或分子对接的计算结果和分级,将利托那韦的抗病毒活性和氨苄西林的抗菌活性用作基准。

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