Virtual screening in the design of ionic liquids as environmentally safe bactericides

Ewelina Wyrzykowska , Anna Rybińska-Fryca , Anita Sosnowska , Tomasz Puzyn

Abstract

Due to the excessive use of antibiotics in human and livestock treatments, growing antibiotic resistance has been observed. The high velocity of bacterial mutation impedes the healing process, especially for hospital patients with weak immune protection, often resulting in death. The World Health Organization (WHO) stressed the gravity of this issue and in 2017 published the first global priority pathogen list, which includes 20 bacteria, including Staphylococcus aureus. In the face of growing resistance to available antibiotics, new types of substances are under consideration as biocides, and moreover, increasing attention is given to ionic liquids (ILs). To this end, we performed computational high-throughput screening of 60 270 ionic liquids for agents active towards S. aureus. Moreover, in addition to the target properties, we analyzed the biodegradation process of prospective ILs to preliminarily estimate the environmental safety of the final biocide product. According to the U.S. Environmental Protection Agency (U.S. EPA) and the Organization for Economic Co-operation and Development (OECD) recommendations, we applied virtual screening via a classification QSAR model and a multimedia mass-balance model as a supporting tool in the design of safer ionic liquids. As a result, we explored the biocidal activity and prescreened the environmental safety of a large dataset of ionic liquids in a much shorter period of time and with less workload than required by the experimental research that could otherwise be performed. Finally, we listed 73 ILs with biocidal potential towards S. aureus that do not potentially exhibit environmentally adverse features.
Author Ewelina Wyrzykowska (FCh / DEChR / LECh)
Ewelina Wyrzykowska ,,
- Laboratory of Environmental Chemometrics
, Anna Rybińska-Fryca (FCh / DEChR / LECh)
Anna Rybińska-Fryca,,
- Laboratory of Environmental Chemometrics
, Anita Sosnowska (FCh / DEChR / LECh)
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesGreen Chemistry, ISSN 1463-9262, (A 45 pkt)
Issue year2019
Vol21
No8
Pages1965-1973
ASJC Classification2310 Pollution; 2304 Environmental Chemistry
DOIDOI:10.1039/C8GC03400A
URL https://pubs.rsc.org/en/content/articlepdf/2019/gc/c8gc03400a
Languageen angielski
Score (nominal)45
ScoreMinisterial score = 45.0, 24-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2017 = 1.847; WoS Impact Factor: 2017 = 8.586 (2) - 2017=8.717 (5)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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