Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network
The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary science...
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| Published in | International journal of molecular sciences Vol. 23; no. 17; p. 9746 |
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| Main Authors | , , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Basel
MDPI AG
01.09.2022
MDPI |
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| Abstract | The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: “What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?” From this forum, we propose that the scientific community think up new strategies to be followed for the discovery of new carbapenemase inhibitors, so that this process is efficient and capable of providing results in the shortest possible time and within acceptable time and economic costs. |
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| AbstractList | The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: "What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?" From this forum, we propose that the scientific community think up new strategies to be followed for the discovery of new carbapenemase inhibitors, so that this process is efficient and capable of providing results in the shortest possible time and within acceptable time and economic costs. |
| Author | Dahdouh, Elias Martínez-Martínez, Luis Rubin, Joseph E Falgenhauer, Linda Martin, Nathaniel I Spyrakis, Francesca Iorga, Bogdan I Allander, Lisa Naas, Thierry Lorenzetti, Stefano Mingorance, Jesús Gómez-Puertas, Paulino Tängdén, Thomas Marcos-Alcalde, Íñigo |
| AuthorAffiliation | 1 Clinical Microbiology and Parasitology Department, Instituto de Investigación Sanitaria del Hospital, Universitario La Paz (IdiPAZ), 28046 Madrid, Spain 7 Biological Chemistry Group, Institute of Biology Leiden (IBL), Leiden University, Sylviusweg 72, 2333 BE Leiden, The Netherlands 3 Institute of Hygiene and Environmental Medicine, Justus Liebig University Giessen, 35392 Giessen, Germany 11 Department of Veterinary Microbiology, University of Saskatchewan at Saskatoon, Saskatoon, SK S7N 5A2, Canada 6 Molecular Modeling Group, Centro de Biología Molecular Severo Ochoa (CBMSO, CSIC-UAM), 28049 Madrid, Spain 5 Department of Food Safety, Nutrition and Veterinary Public Health, Istituto Superiore di Sanità (ISS), 00161 Rome, Italy 8 Unit of Microbiology, University Hospital Reina Sofía, 14004 Córdoba, Spain 10 Department of Microbiology, Hôpital de Bicêtre, Université Paris-Saclay, 91190 Gif-sur-Yvette, France 9 Department of Agricultural Chemistry, Edaphology and Microbiology, Maimonides Biomed |
| AuthorAffiliation_xml | – name: 4 Institut de Chimie des Substances Naturelles (ICSN), CNRS UPR 2301, Université Paris-Saclay, 91190 Gif-sur-Yvette, France – name: 10 Department of Microbiology, Hôpital de Bicêtre, Université Paris-Saclay, 91190 Gif-sur-Yvette, France – name: 6 Molecular Modeling Group, Centro de Biología Molecular Severo Ochoa (CBMSO, CSIC-UAM), 28049 Madrid, Spain – name: 2 Department of Medical Sciences, Uppsala University, 752 36 Uppsala, Sweden – name: 11 Department of Veterinary Microbiology, University of Saskatchewan at Saskatoon, Saskatoon, SK S7N 5A2, Canada – name: 1 Clinical Microbiology and Parasitology Department, Instituto de Investigación Sanitaria del Hospital, Universitario La Paz (IdiPAZ), 28046 Madrid, Spain – name: 7 Biological Chemistry Group, Institute of Biology Leiden (IBL), Leiden University, Sylviusweg 72, 2333 BE Leiden, The Netherlands – name: 12 Department of Drug Science and Technology, University of Turin, 10125 Torino, Italy – name: 8 Unit of Microbiology, University Hospital Reina Sofía, 14004 Córdoba, Spain – name: 5 Department of Food Safety, Nutrition and Veterinary Public Health, Istituto Superiore di Sanità (ISS), 00161 Rome, Italy – name: 9 Department of Agricultural Chemistry, Edaphology and Microbiology, Maimonides Biomedical Research Institute of Cordoba (IMIBIC), 14004 Córdoba, Spain – name: 3 Institute of Hygiene and Environmental Medicine, Justus Liebig University Giessen, 35392 Giessen, Germany |
| Author_xml | – sequence: 1 givenname: Elias surname: Dahdouh fullname: Dahdouh, Elias – sequence: 2 givenname: Lisa surname: Allander fullname: Allander, Lisa – sequence: 3 givenname: Linda surname: Falgenhauer fullname: Falgenhauer, Linda – sequence: 4 givenname: Bogdan I. orcidid: 0000-0003-0392-1350 surname: Iorga fullname: Iorga, Bogdan I. – sequence: 5 givenname: Stefano orcidid: 0000-0001-5358-8002 surname: Lorenzetti fullname: Lorenzetti, Stefano – sequence: 6 givenname: Íñigo orcidid: 0000-0002-0674-6423 surname: Marcos-Alcalde fullname: Marcos-Alcalde, Íñigo – sequence: 7 givenname: Nathaniel I. surname: Martin fullname: Martin, Nathaniel I. – sequence: 8 givenname: Luis surname: Martínez-Martínez fullname: Martínez-Martínez, Luis – sequence: 9 givenname: Jesús surname: Mingorance fullname: Mingorance, Jesús – sequence: 10 givenname: Thierry orcidid: 0000-0001-9937-9572 surname: Naas fullname: Naas, Thierry – sequence: 11 givenname: Joseph E. surname: Rubin fullname: Rubin, Joseph E. – sequence: 12 givenname: Francesca orcidid: 0000-0002-4016-227X surname: Spyrakis fullname: Spyrakis, Francesca – sequence: 13 givenname: Thomas surname: Tängdén fullname: Tängdén, Thomas – sequence: 14 givenname: Paulino orcidid: 0000-0003-3131-729X surname: Gómez-Puertas fullname: Gómez-Puertas, Paulino |
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| Copyright | 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. Distributed under a Creative Commons Attribution 4.0 International License 2022 by the authors. 2022 |
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| SubjectTerms | Algorithms Antibiotics Antimicrobial agents approach rationalization Bacterial infections Bacteriology Binding sites Bioinformatics Biophysics Carbapenemase Computer applications Drug development Economic impact Enzymes Epidemiology Infections Infectious diseases Inhibitors inhibitors of carbapenemases Life Sciences Microbiology Microbiology and Parasitology Pharmacology Proteins Toxicology virtual screening |
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| Title | Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network |
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