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dc.contributor.author
Zígolo, María Antonela  
dc.contributor.author
Irazusta, Verónica Patricia  
dc.contributor.author
Rajal, Verónica Beatriz  
dc.date.available
2021-09-09T18:08:11Z  
dc.date.issued
2020-08  
dc.identifier.citation
Zígolo, María Antonela; Irazusta, Verónica Patricia; Rajal, Verónica Beatriz; Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants; Elsevier; Science of the Total Environment; 728; 138731; 8-2020; 1-13  
dc.identifier.issn
0048-9697  
dc.identifier.uri
http://hdl.handle.net/11336/140029  
dc.description.abstract
Gray water constitutes an important fraction of total wastewater. Some of the most problematic compounds in gray water are the anionic surfactants used as an ingredient for domestic and industrial soaps and detergents. The alkylbenzene sulfonates used in commercially available formula are highly complex mixtures of linear (LAS) and branched (BAS) molecules. LAS are classified generally as biodegradable, although their widespread use generates accumulation in the environment. Docking tools, widely used in recent years in the bioremediation field, allow molecular modeling of the ligand-enzyme interaction, which is key to understanding and evaluating the possibility of biodegradation. In this work, molecular details that allow us to establish a biodegradation pattern for some alkylbenzene sulfonates were elucidated. Two hydrogen bonds, key for the anchorage of surfactants to the monooxygenase active site involved in the initial biodegradation, were found. These bonds determine the way surfactants locate in the hydrophobic pocket of the enzyme affecting the biodegradation rate in a structurally dependent manner. For C10 to C12 linear isomers, the degradation rate increased together with the length of the hydrocarbon chain. For C13 and C14 isomers, steric difficulties to accommodate the surfactant molecule in the catalytic site were observed. For branched chain isomers, little or no biodegradation was found. In addition, biodegradation was lower in mixtures than for the pure isomers. These results will allow an intelligent design of this family of anionic surfactants to attenuate their contaminating effects in waters and soils. This study constitutes, to the best of our knowledge, a novel contribution towards the design of environmentally friendly surfactants with higher probabilities of being biodegraded to complete mineralization.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
ALKANE MONOOXYGENASE  
dc.subject
ANIONIC SURFACTANTS  
dc.subject
BIOREMEDIATION  
dc.subject
GRAY WATER  
dc.subject
MOLECULAR DOCKING  
dc.subject.classification
Bioremediación, Diagnóstico Biotecnológico en Gestión Medioambiental  
dc.subject.classification
Biotecnología del Medio Ambiente  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-04-28T20:41:32Z  
dc.journal.volume
728  
dc.journal.number
138731  
dc.journal.pagination
1-13  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina  
dc.description.fil
Fil: Irazusta, Verónica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina  
dc.description.fil
Fil: Rajal, Verónica Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Nanyang Technological University; Singapur. Universidad Nacional de Salta. Facultad de Ingeniería; Argentina  
dc.journal.title
Science of the Total Environment  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0048969720322488  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.scitotenv.2020.138731