000130732 001__ 130732
000130732 005__ 20240131210810.0
000130732 0247_ $$2doi$$a10.4172/2161-0444.1000157
000130732 0248_ $$2sideral$$a93816
000130732 037__ $$aART-2013-93816
000130732 041__ $$aeng
000130732 100__ $$0(orcid)0000-0002-2879-9200$$aSancho Sanz, Javier$$uUniversidad de Zaragoza
000130732 245__ $$aQSAR Models for Prediction of Binding and Inhibitory Properties of [(E)-2-R-vinyl]benzene Derivatives with Therapeutic Effects against Helicobacter pylori.
000130732 260__ $$c2013
000130732 5060_ $$aAccess copy available to the general public$$fUnrestricted
000130732 5203_ $$aThe classical Quantitative Structure-Activity Relationship (QSAR as we know them today) emerged in the first half of the 60s with the early works of Hansch and Fujita [1], the Free-Wilson method [2], the subsequent modification made by Ban [3] and the later approaches proposed by Kubinyi [4-10] and Topliss [11]. QSAR, assisted by a wealth of organic synthetic techniques, computer technologies and by the discovery of many potential therapeutic targets, has since become a central tool for chemists, biologists and biochemists in search of improving active compounds to use them as drugs for the treatment of a variety of diseases. Helicobacter pylori (Hp) is a gram-negative bacteria that establishes life-long infections in the gastric mucosa of infected people [12,13]. Nowadays, about 50% of the global population is believed to be infected by Hp, with a lower prevalence in Europe and the United States but much higher in developing countries [14]. The presence of Hp in the human gastric mucosa is related to the development of diseases such as type B gastritis, chronic peptic ulcers and gastric neoplasias on individuals infected by that microorganism.Traditional treatment used worldwide to combat Hp, known as the triple therapy (one proton pump inhibitor together with two wide spectrum antibiotics: clarithromycin and a choice of amoxicillin or metronidazole) [15], has unfortunately lost efficacy due to increased resistances. No new drugs have been developed in recent years to treat Hp infection, but some selective targets (one of them being the protein flavodoxin: Hp-Fld) have been identified [16]. Hp-Fld is an electron carrier essential for Hp viability [17,18] and it has been used in previous works [19,20] as target for the discovery of novel compounds that could be potential drugs against Hp. Four different biological responses (BR) or biological activities were assayed for those novel compounds, which are mainly derived from a common substructure represented in Figure 1. From those data we have gathered a database of 24 congeneric compounds and their respective biological activity values. We describe here two QSAR models for the binding affinity and the therapeutic potency of bactericidal compounds based on the [(E)-2-R-vinyl]benzene scaffold (Figure 1), which will guide the future improvement of Hp-specific bactericides.
000130732 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000130732 590__ $$a1.387$$b2013
000130732 591__ $$aCHEMISTRY, MEDICINAL$$b43 / 58 = 0.741$$c2013$$dQ3$$eT3
000130732 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000130732 700__ $$0(orcid)0000-0002-1896-7805$$aGalano, Juan J.$$uUniversidad de Zaragoza
000130732 7102_ $$11002$$2X$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cProy. investigación DEA
000130732 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole.
000130732 773__ $$g4, 1 (2013), 306-12$$pMedicinal Chemistry$$tMedicinal Chemistry$$x1573-4064
000130732 8564_ $$s1024104$$uhttps://zaguan.unizar.es/record/130732/files/texto_completo.pdf$$yVersión publicada
000130732 8564_ $$s3425027$$uhttps://zaguan.unizar.es/record/130732/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000130732 909CO $$ooai:zaguan.unizar.es:130732$$particulos$$pdriver
000130732 951__ $$a2024-01-31-19:16:42
000130732 980__ $$aARTICLE