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Conformations and Three-Dimensional Structures of Selected SARS-CoV-2 Drug Candidates
preprintrevised on 03.06.2020, 18:59 and posted on 04.06.2020, 11:42 by Karl Kirschner, Javed Razzaq, Rudolf Berrendorf, Wolfgang Heiden
Quantum mechanical theories are used to search and optimize 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 provide predicted structures and relative conformational stabilities for selected drugs and ligands, in the hopes that other research groups can make use of them for developing a treatment. The following six compounds are investigated: chloroquine, hydroxychloroquine, eriodictyol, silmitasertib and valproic acid.
Initial exploration for conformations are performed at the HF/6-31G(d)//HF/6-31G(d) theory level, which are then further optimized at more rigorous theory levels (e.g. B97-D3BJ/cc-pVTZ//B97-D3BJ/cc-pVTZ). The resulting structures are made available via GitHub.