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Investigations of physical chemistry processes related with the binding of environmental relevant heavy metal ions by calix[4]arenes using molecular dynamics simulations


The consequences of human activities to the environment are becoming disturbing in the last decades. In particular, subjects related with the conservation of world drinking water supplies are present in the schedule of the most important meetings of world leaders. In this context we can highlight the problem of water pollution by heavy metals originated from mining activities, unappropriated discard of batteries, gasoline burn, etc. The calixarenes are macrocyclic molecules with the property to bind, selectively, different heavy metal ions depending on their chemical composition. Thus, these molecules are natural candidates to be used in the development of products for environmental cleanse. Despite the vast material already published about this subject, specially in experimental areas, the details of the physical chemistry processes involved in the binding of ions by calixarenes are far from be completely understood. The use of computer simulations to investigate this kind of system can be very useful, since with this technique it is possible to follow the system's dynamic behavior at atomic/molecular level and from this results to obtain relevant informations and conclusions. In this project we propose the study, using Molecular Dynamic simulations, of physical chemical processes related with the bind of Pb2+, Cd2+, Hg2+ e Ag+ ions by four calixarenes: Tetramethylketone p-tert-butyl calix[4]arene (CLC), Tetraethylester p-tert-butyl calix[4]arene (CLE), Diethylsulfoxy p-tert-butyl calix[4]arene (CLS) e Diethylester diethylsulfoxy p-tert-butyl calix[4]arene (CLS/E). The objective is to get insights about physical chemistry properties of these systems not yet completely understood, contributing with the rational calixarene design research area. (AU)

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Scientific publications (8)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
HERNANDEZ-ALVAREZ, LILIAN; OLIVEIRA JR, ANTONIO B.; HERNANDEZ-GONZALEZ, JORGE ENRIQUE; CHAHINE, JORGE; PASCUTTI, PEDRO GERALDO; DE ARAUJO, ALEXANDRE SUMAN; DE SOUZA, FATIMA PEREIRA. Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m(7)GTP cap recognition. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, v. 19, p. 2027-2044, . (10/18169-3, 16/24587-9, 18/03911-8)
PIVA, HEMILY M. R.; SA, JESSICA M.; MIRANDA, ARTEMIZA S.; TASIC, LJUBICA; FOSSEY, MARCELO A.; SOUZA, FATIMA P.; CARUSO, ICARO P.. Insights into Interactions of Flavanones with Target Human Respiratory Syncytial Virus M2-1 Protein from STD-NMR, Fluorescence Spectroscopy, and Computational Simulations. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 21, n. 6, . (09/53989-4, 10/18169-3, 17/00413-4)
CARUSO, ICARO PUTINHON; BARBOSA FILHO, JOSE MARIA; DE ARAUJO, ALEXANDRE SUMAN; DE SOUZA, FATIMA PEREIRA; FOSSEY, MARCELO ANDRES; CORNELIO, MARINONIO LOPES. An integrated approach with experimental and computational tools outlining the cooperative binding between 2-phenylchromone and human serum albumin. Food Chemistry, v. 196, p. 935-942, . (10/18169-3)
MORO ZANIN, LUCIANA PUIA; DE ARAUJO, ALEXANDRE SUMAN; JULIANO, MARIA APARECIDA; CASELLA, TIAGO; LELLES NOGUEIRA, MARA CORREA; RUGGIERO NETO, JOAO. Effects of N-terminus modifications on the conformation and permeation activities of the synthetic peptide L1A. Amino Acids, v. 48, n. 6, p. 1433-1444, . (10/18169-3, 11/11640-5)
ARAUJO, GABRIELA C.; SILVA, RICARDO H. T.; SCOTT, LUIS P. B.; ARAUJO, ALEXANDRE S.; SOUZA, FATIMA P.; DE OLIVEIRA, RONALDO JUNIO. Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes. Journal of Molecular Modeling, v. 22, n. 12, . (11/17658-3, 10/18169-3)
ZONETTI, LUIZ F. C.; COUTINHO, MILENA C.; DE ARAUJO, ALEXANDRE S.. Molecular Aspects of the Dengue Virus Infection Process: A Review. PROTEIN AND PEPTIDE LETTERS, v. 25, n. 8, p. 712-719, . (10/18169-3)
SANTANA MARTINS, INGRID BERNARDES; VIEGAS, TAISA GIORDANO; ALVARES, DAYANE DOS SANTOS; DE SOUZA, BIBIANA MONSON; PALMA, MARIO SERGIO; NETO, JOAO RUGGIERO; DE ARAUJO, ALEXANDRE SUMAN. The effect of acidic pH on the adsorption and lytic activity of the peptides Polybia-MP1 and its histidine-containing analog in anionic lipid membrane: a biophysical study by molecular dynamics and spectroscopy. Amino Acids, v. 53, n. 5, p. 753-767, . (15/25619-9, 16/16212-5, 15/25620-7, 10/18169-3)
CARUSO, ICARO P.; GUIMARAES, GIOVANA C.; MACHADO, VITOR B.; FOSSEY, MARCELO A.; WILLBOLD, DIETER; ALMEIDA, FABIO C. L.; SOUZA, FATIMA P.. Biophysical and Dynamic Characterization of Fine-Tuned Binding of the Human Respiratory Syncytial Virus M2-1 Core Domain to Long RNAs. Journal of Virology, v. 94, n. 23, . (10/18169-3, 19/08739-1, 18/08900-4, 09/53989-4)

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