Suppr超能文献

关于藻类肽对幽门螺杆菌毒力因子相互作用的研究:计算机模拟方法。

Study on the Interaction of Algal Peptides on Virulence Factors of Helicobacter pylori: In Silico Approach.

机构信息

School of Life Sciences, B.S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, India.

Crescent School of Pharmacy, B.S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, India.

出版信息

Appl Biochem Biotechnol. 2022 Jan;194(1):37-53. doi: 10.1007/s12010-021-03716-4. Epub 2021 Nov 11.

Abstract

In the Asian region, Helicobacter pylori infects about 80% populations, which is most leading cause of peptic ulcers, and it is an asymptomatic infection. Studies reported that the particular bacteria carry specific virulence factors that leads to severe complications. These virulence factors can be used as a drug targets to inhibit their growth and pathogenicity. Chronic infection with H. pylori virulence factors are CagA, VacA and HtrA positive strains the risk factor of gastric cancer. In this study, we aimed to study the antagonistic interaction pattern between the potential eight algal peptides against the virulence factors of H. pylori through in silico analysis intended to treat peptic ulcer and prevent the further complications such as cancer. The proteins of virulent factors are docked using C-Docker algorithm and calculated the bind energy of the complexes. The results showed that the peptide derived from a green alga, Tetradesmus sp. are active against the three virulent factors such as cag-A, vac-A, and Htr-A with multiple hydrogen, vdW, electrostatic interactions, and mild π-hydrophobic bindings with the libdock energy score for CagA, VacA and HtrA are 175.625, 158.603 and 89.397 kcal/mol. These primes and the peptide lead to develop a better and potential inhibitors against H. pylori infection.

摘要

在亚洲地区,幽门螺杆菌感染了约 80%的人口,这是导致消化性溃疡的最主要原因,且其感染通常是无症状的。有研究报道称,该细菌携带特定的毒力因子,可导致严重的并发症。这些毒力因子可作为药物靶点,抑制其生长和致病性。CagA、VacA 和 HtrA 阳性的幽门螺杆菌毒力因子慢性感染是胃癌的危险因素。在这项研究中,我们旨在通过计算机模拟分析研究八种潜在藻类肽对幽门螺杆菌毒力因子的拮抗相互作用模式,以期治疗消化性溃疡并预防进一步的并发症,如癌症。使用 C-Docker 算法对接蛋白,计算复合物的结合能。结果表明,来源于绿藻 Tetradesmus sp.的肽对 cag-A、vac-A 和 Htr-A 三种毒力因子均具有活性,与三个靶标之间存在多个氢键、vdW 相互作用、静电相互作用和温和的π-疏水性结合,其结合自由能(libdock 能量评分)分别为 175.625、158.603 和 89.397 kcal/mol。这些配体和肽可能有助于开发针对幽门螺杆菌感染的更好、更有潜力的抑制剂。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4707/8581125/53d02c55a4d8/12010_2021_3716_Fig1_HTML.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验