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Conformations and three-dimensional structures of selected SARS-CoV-2 drug candidates

  • Quantum mechanical theories are used to search and optimized the conformations of proposed small molecule candidates for treatment of SARS-CoV-2. These candidate compounds are taken from what is reported in the news and in other pre-peer-reviewed literature (e.g. ChemRxiv, bioRxiv). The goal herein is to provided predicted structures and relative conformational stabilities for selected drug and ligand candidates, in the hopes that other research groups can make use of them for developing a treatment.

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Document Type:Working Paper
Author:Karl N. Kirschner, Javed Razzaq, Rudolf Berrendorf, Wolfgang Heiden
Parent Title (German):ChemRxiv
First Page:1
Last Page:7
Publisher:American Chemical Society ACS
Publishing Institution:Hochschule Bonn-Rhein-Sieg
Date of first publication:2020/04/04
Keyword:Chloroquine; Eriodictyol; Hydroxychloroquine; Relative Energies; SARS-CoV-2; Silmitasertib; Valproic acid; conformations; drugs; optimized geometries; small molecule
Departments, institutes and facilities:Fachbereich Informatik
Institut für funktionale Gen-Analytik (IFGA)
Dewey Decimal Classification (DDC):0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 005 Computerprogrammierung, Programme, Daten
Entry in this database:2020/04/15
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International