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Open AccessArticle

Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface

1
Center for Bioinformatics (ZBH), Universität Hamburg, 20146 Hamburg, Germany
2
FQS-Fujitsu Poland, Parkowa 11, 33-332 Kraków, Poland
3
Department of Organic Chemistry, Faculty of Pharmacy, Medical University of Lublin, Chodźki 4a, 20-093 Lublin, Poland
4
Institute of Applied Radiation Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, Poland
5
International Center for Research on Innovative Biobased Materials (ICRI-BioM)—International Research Agenda, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, Poland
*
Author to whom correspondence should be addressed.
Academic Editor: Alla P. Toropova
Molecules 2020, 25(20), 4645; https://doi.org/10.3390/molecules25204645
Received: 11 September 2020 / Revised: 6 October 2020 / Accepted: 7 October 2020 / Published: 12 October 2020
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications II)
Docking of over 160 aminothiourea derivatives at the SARS-CoV-2 S-protein–human ACE2 receptor interface, whose structure became available recently, has been evaluated for its complex stabilizing potency and subsequently subjected to quantitative structure–activity relationship (QSAR) analysis. The structural variety of the studied compounds, that include 3 different forms of the N–N–C(S)–N skeleton and combinations of 13 different substituents alongside the extensive length of the interface, resulted in the failure of the QSAR analysis, since different molecules were binding to different parts of the interface. Subsequently, absorption, distribution, metabolism, and excretion (ADME) analysis on all studied compounds, followed by a toxicity analysis using statistical models for selected compounds, was carried out to evaluate their potential use as lead compounds for drug design. Combined, these studies highlighted two molecules among the studied compounds, i.e., 5-(pyrrol-2-yl)-2-(2-methoxyphenylamino)-1,3,4-thiadiazole and 1-(cyclopentanoyl)-4-(3-iodophenyl)-thiosemicarbazide, as the best candidates for the development of future drugs. View Full-Text
Keywords: SARS-CoV-2; aminothioureas; docking; QSAR; ADMET SARS-CoV-2; aminothioureas; docking; QSAR; ADMET
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MDPI and ACS Style

Płonka, W.; Paneth, A.; Paneth, P. Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface. Molecules 2020, 25, 4645.

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