DESIGN OF INNOVATIVE BIOCIDES FROM THE ELUCIDATION OF THE MECHANISM OF OLIGOMERS WITH ANTIMICROBIAL PROPERTIES (Q3170046): Difference between revisions
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(Created claim: summary (P836): IN THIS PROJECT WE PROPOSE TO DEVELOP A STRATEGY FOR THE RATIONAL DESIGN OF ANTIMICROBIAL OLIGOMERS BASED ON THE UNDERSTANDING OF THEIR MECHANISM OF ACTION AT MEMBRANE LEVEL, FROM AN IN-SILIC/IN-VITRO SYNERGISTIC APPROACH. THE KEY FOR THIS APPROACH TO SUCCEED IS THE APPLICATION OF EMERGING METHODOLOGIES: Coarse GRAINED MOLECULAR DYNAMICS (CG-MD) and MD linked with GPUS to the nexus that would allow for an expansion without precisions of the meso...) |
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Revision as of 16:57, 20 October 2021
Project Q3170046 in Spain
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | DESIGN OF INNOVATIVE BIOCIDES FROM THE ELUCIDATION OF THE MECHANISM OF OLIGOMERS WITH ANTIMICROBIAL PROPERTIES |
Project Q3170046 in Spain |
Statements
5 December 2016
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31 December 2016
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UNIVERSIDAD DE SANTIAGO DE COMPOSTELA
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42°52'49.51"N, 8°32'45.10"W
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15078
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EN ESTE PROYECTO PROPONEMOS DESARROLLAR UNA ESTRATEGIA PARA EL DISEÑO RACIONAL DE OLIGOMEROS ANTIMICROBIANOS BASADO EN LA COMPRENSION DE SU MECANISMO DE ACCION A NIVEL DE LA MEMBRANA, DESDE UN ENFOQUE SINERGICO IN-SILICO/IN-VITRO. LA CLAVE PARA QUE ESTE ENFOQUE TENGA EXITO ES LA APLICACION DE METODOLOGIAS EMERGENTES: COARSE GRAINED MOLECULAR DYNAMICS (CG-MD) Y MD ACELERADA CON GPUS AL NEXO QUE UNE AMBAS APROXIMACIONES, QUE PERMITIRA UNA EXPLORACION SIN PRECEDENTES DE LOS FENOMENOS A NIVEL DE MESO-ESCALA DE LAS MOLECULAS ANTIMICROBIANAS Y DE SU INTERACCION CON LAS MEMBRANAS._x000D_ UTILIZANDO ESTE ENFOQUE SE ESTUDIARAN LOS MECANISMOS DE ACCION DE PEPTIDOS ANTIMICROBIANOS (AMPS) Y MOLECULAS AUTO-ENSAMBLADAS "INTELIGENTES" (CICLOPEPTIDOS, MOLECULAS ORGANICAS, CICLODEXTRINAS, POLIMEROS, CLUSTERES ATOMICOS-AQCS, ETC) CON EL OBJETIVO FINAL DE OBTENER INFORMACION QUE PUEDA SER USADA PARA EL DISEÑO DE NUEVOS AGENTES ANTIBACTERIANOS MEJORADOS QUE REDUZCAN TANTO LA TOXICIDAD COMO LA APARICION DE RESISTENCIAS. SE INVESTIGARAN TRES GRANDES BLOQUES DE DIFERENTES MOLECULAS ANTIMICROBIANAS:_x000D_ EN EL PRIMER BLOQUE NOS CENTRAREMOS EN ENTIDADES FORMADORAS DE POROS TRANSMEMBRANA, COMO NANOTUBOS/NANOEMBUDOS COMPUESTOS POR CICLOPEPTIDOS. ESTUDIAREMOS SU MECANISMO DE INTERACCION CON LA MEMBRANA Y EL TRANSPORTE A TRAVES DE SUS CAVIDADES. SE DESARROLLARAN PARAMETROS CG DE ESTOS PEPTIDOS Y SE UTILIZARAN COMO NANOPOROS BIOMIMETICOS, MODELOS DE CANALES BIOLOGICOS, LO QUE AYUDARA AL DISEÑO DE NUEVAS TERAPIAS PARA CANALOPATIAS, ENFERMEDADES PROVOCADAS POR UN FUNCIONAMIENTO INCORRECTO DE DETERMINADO TIPO DE PROTEINAS. LLEVAREMOS A CABO UNA COMPARATIVA DE METODOS COMPUTACIONALES PARA LA OBTENCION DE CONSTANTES CINETICAS EN EL TRANSPORTE TRANSMEMBRANA DE IONES (BXD Y ABAD-SANSOM)._x000D_ EL SEGUNDO BLOQUE SE ENFOCA EN MOLECULAS ANTIMICROBIANAS CON MECANISMOS DISRUPTIVOS DE LA MEMBRANA, COMO LOS NANOTUBOS PEPTIDICOS, CICLODEXTRINAS O ENTIDADES POLIMERICAS. DESARROLLAREMOS UNA BASE DE DATOS A PARTIR DE SIMULACIONES SISTEMATICAS DE MD DE PEPTIDOS ANTIMICROBIANOS, ANALIZANDO DISTINTOS CAMPOS DE FUERZA Y CONDICIONES DE MEMBRANA: UNA VERSION BASICA Y GRATUITA, PARA UN USUARIO ESTANDAR Y OTRA VERSION PROFESIONAL PARA UN USUARIO MAS ESPECIALIZADO QUE BUSQUE ANALISIS O SISTEMAS CONCRETOS._x000D_ EN EL ULTIMO BLOQUE CONSIDERAREMOS OTRAS MOLECULAS ANTIMICROBIANAS CON MECANISMOS DIFERENTES O DESCONOCIDOS, COMO LOS AQCS O HIDROFOBINAS, ACEITES ESENCIALES, COMPUESTOS NATURALES Y MOLECULAS SINTETICAS, EN EL MARCO DE INTERES INDUSTRIAL O UNA ETN EUROPEA, RESPECTIVAMENTE._x000D_ EL PRESENTE PROYECTO ESTA CONCEBIDO EN UN ESCENARIO TOTALMENTE INTERDISCIPLINAR EN DONDE SE TRATARA DE COMBINAR UN SOLIDO ENFOQUE COMPUTACIONAL, INNOVADOR EN EL CAMPO DE LOS AGENTES ANTIMICROBIANOS, CON DIFERENTES COLABORACIONES EXPERIMENTALES DE GRUPOS ESPECIALIZADOS EN EL DESARROLLO DE MOLECULAS ANTIMICROBIANAS A NIVEL NACIONAL E INTERNACIONAL. EL ENFOQUE PROPUESTO BASADO EN LA SINERGIA ENTRE METODOS IN-SILICO/IN-VITRO SE BENEFICIARA ENORMEMENTE DE UN ESCENARIO TAN INTERDISCIPLINAR POSIBILITANDO UN AVANCE SIGNIFICATIVO EN LA VALIDACION DE METODOS COMPUTACIONALES PARA PROBAR/VERIFICAR LAS PREDICCIONES IN-SILICO. ADEMAS, COMO PARTE DEL COMITE DE GESTION EN LA ACCION EUROPEA COST CM1306,SERA POSIBLE UN INTERCAMBIO DE INFORMACION EXCEPCIONAL Y COLABORATIVO ENTRE GRUPOS EXPERIMENTALES Y TEORICOS, MAXIMIZANDO ASI EL IMPACTO DE LAS ACTIVIDADES DE INVESTIGACION DE ESTA PROPUESTA. (Spanish)
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IN THIS PROJECT WE PROPOSE TO DEVELOP A STRATEGY FOR THE RATIONAL DESIGN OF ANTIMICROBIAL OLIGOMERS BASED ON THE UNDERSTANDING OF THEIR MECHANISM OF ACTION AT MEMBRANE LEVEL, FROM AN IN-SILIC/IN-VITRO SYNERGISTIC APPROACH. THE KEY FOR THIS APPROACH TO SUCCEED IS THE APPLICATION OF EMERGING METHODOLOGIES: Coarse GRAINED MOLECULAR DYNAMICS (CG-MD) and MD linked with GPUS to the nexus that would allow for an expansion without precisions of the meso-escalal phenomena of the ANTIMICROBIAN molecules and their interaction with the MEMBRANAS._x000D_ UTILIZANDO this focus will be studied ANTIMYROBIAN PEPTID MECHANISMES (AMPS) AND “INTELIGENTS” AUTO-ENSAMBLATE molecules (CYCLOPEPTIDs, ORGANIC molecules, CYCLODEXTRINES, polymers, atomic clusters-AQCS, (ETC) WITH THE FINAL OBJECTIVE OF OBJECTIVE INFORMATION THAT CAN BE USED FOR THE DESIGN OF NEW ANTIBACTERIAL AGENTS that reduce TOXICITY AS APARICTION OF RESISTANCE. Three GREAT BLOCKS OF DIFFERENT PRODUCTS ANTIMICROBIANs:_x000D_ will be investigated at the first block we will focus on TRANSMEMBRANE FORING ENTITIES, as NANOTUBOS/NANOEMBUDOS COMPUOSED BY CYCLOPEPTID. WE WILL STUDY ITS MECHANISM OF INTERACTION WITH THE MEMBRANE AND TRANSPORT THROUGH ITS CAVITIES. CG PARAMETERS OF THESE PEPTIDES WILL BE DEVELOPED AND USED AS BIOMIMETIC NANOPORES, MODELS OF BIOLOGICAL CHANNELS, WHICH WILL HELP THE DESIGN OF NEW THERAPIES FOR CANALOPATIAS, DISEASES CAUSED BY THE INCORRECT FUNCTIONING OF CERTAIN TYPES OF PROTEINS. We will bring a COMPARATIVE COMPARATIVE OF COMPUTATIONAL METHODS FOR THE OBTENTION OF CINETIC CONSTANTS IN THE TRANSMEMBRANE TRANSPORT OF IONES (BXD and ABAD-Sansom)._x000D_ The second BLOCKING BLOCLE focuses on ANTIMICROBIAN molecules with disruptive mechanisms, like peptic NANOTUBOS, CICLODEXTRINES or polymerica ENTITIES. WE WILL DEVELOP A DATABASE BASED ON MD SIMULATIONS OF ANTIMICROBIAL PEPTIDES, ANALYSING DIFFERENT FORCE FIELDS AND MEMBRANE CONDITIONS: A basic and free version, for a USER to stand and another professional version for a user more specific than searching Analyses or concret systems._x000D_ in the ULTIME BLOKING WITH OTHER ANTIMICROBIAN MORE MORE WITH DIFFERENT MECHANISHES or DISCOUNTS, as AQCS or HYDROPHOBINS, ESSENTIAL ACEITES, NATURAL COMPOSES AND SYINTETICAL PROCEDURES, IN THE FRAMEWORK OF INDUSTRIAL INTEREST OR A EUROPEAN ETN, RESPECTIVELY._x000D_ The present project is agreed upon in a fully interdisciplined ESCENARY IN WHERE WHERE will be an attempt to combine a COMPUTATIONAL focus, INNOVATOR IN THE CAMPO OF ANTIMICROBIAN AGENTS, WITH DIFFERENT EXPERIMENTAL COLABORATIONS OF SPECIALISED GROUPS IN THE DEVELOPMENT OF ANTIMICROBIAN molecules to NATIONAL and INTERNATIONAL LEVEL. THE PROPOSED APPROACH BASED ON SYNERGY BETWEEN IN-SILICO/IN-VITRO METHODS WILL GREATLY BENEFIT FROM SUCH AN INTERDISCIPLINARY SCENARIO ENABLING SIGNIFICANT PROGRESS IN THE VALIDATION OF COMPUTATIONAL METHODS TO TEST/VERIFY IN-SILIC PREDICTIONS. IN ADDITION, AS PART OF THE MANAGEMENT COMMITTEE ON THE EUROPEAN ACTION COST CM1306, IT WAS POSSIBLE TO EXCHANGE EXCEPTIONAL AND COLLABORATIVE INFORMATION BETWEEN EXPERIMENTAL AND THEORETICAL GROUPS, THUS MAXIMISING THE IMPACT OF THE RESEARCH ACTIVITIES OF THIS PROPOSAL. (English)
12 October 2021
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Santiago de Compostela
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Identifiers
CTQ2015-74621-JIN
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