In silico prospective analysis of the medicinal plants activity on the CagA oncoprotein from Helicobacter pylori  

作　　者：Rafaela Viana Vieira Gabrielle Caroline Peiter Fabrício Freire de Melo Ana Carla Zarpelon-Schutz Kádima Nayara Teixeira 

机构地区：[1]Universidade Federal do Paraná,Campus Toledo,Toledo 85919-899,Brazil [2]Universidade Tecnológica Federal do Paraná,Campus Toledo,Paraná85902-490,Brazil [3]Universidade Federal da Bahia,Instituto Multidisciplinar em Saúde-Campus Anísio Teixeira,Vitória da Conquista 45029-094,Brazil [4]Universidade Federal do Paraná-Setor Palotina,Programa de Pós-graduação em Biotecnologia,Palotina 85950-000,Brazil

出　　处：《World Journal of Clinical Oncology》2024年第5期653-663,共11页世界临床肿瘤学杂志（英文版）

摘　　要：BACKGROUND Colonization with Helicobacter pylori(H.pylori)has a strong correlation with gastric cancer,and the virulence factor CagA is implicated in carcinogenesis.Studies have been conducted using medicinal plants with the aim of eliminating the pathogen;however,the possibility of blocking H.pylori-induced cell differentiation to prevent the onset and/or progression of tumors has not been addressed.This type of study is expensive and time-consuming,requiring in vitro and/or in vivo tests,which can be solved using bioinformatics.Therefore,prospective computational analyses were conducted to assess the feasibility of interaction between phenolic compounds from medicinal plants and the CagA oncoprotein.AIM To perform a computational prospecting of the interactions between phenolic compounds from medicinal plants and the CagA oncoprotein of H.pylori.METHODS In this in silico study,the structures of the phenolic compounds(ligands)kaempferol,myricetin,quercetin,ponciretin(flavonoids),and chlorogenic acid(phenolic acid)were selected from the PubChem database.These phenolic compounds were chosen based on previous studies that suggested medicinal plants as non-drug treatments to eliminate H.pylori infection.The three-dimensional structure model of the CagA oncoprotein of H.pylori(receptor)was obtained through molecular modeling using computational tools from the I-Tasser platform,employing the threading methodology.The primary sequence of CagA was sourced from GenBank(BAK52797.1).A screening was conducted to identify binding sites in the structure of the CagA oncoprotein that could potentially interact with the ligands,utilizing the GRaSP online platform.Both the ligands and receptor were prepared for molecular docking using AutoDock Tools 4(ADT)software,and the simulations were carried out using a combination of ADT and AutoDock Vina v.1.2.0 software.Two sets of simulations were performed:One involving the central region of CagA with phenolic compounds,and another involving the carboxy-terminus region of CagA with phen

关 键 词：CagA oncoprotein Phenolic compounds Helicobacter pylori In silico analyses Medicinal plants Prospective analysis 

分 类 号：R735.2[医药卫生—肿瘤]