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An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

preprint
submitted on 08.05.2020, 22:38 and posted on 13.05.2020, 06:23 by Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman
SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drugs to combat the virus. COVID19_GIST_HSA is a freely available online repository to provide solvation thermodynamic maps of COVID-19-related protein small molecule drug targets. Grid Inhomogeneous Solvation Theory maps were generated using AmberTools cpptraj-GIST and Hydration Site Analysis maps were created using SSTmap code. The resultant data can be applied to drug design efforts: scoring solvent displacement for docking, rational lead modification, prioritization of ligand- and protein- based pharmacophore elements, and creation of water-based pharmacophores. Herein, we demonstrate the use of the solvation thermodynamic mapping data. It is hoped that this freely provided data will aid in small molecule drug discovery efforts to defeat SARS-CoV-2.

Funding

USA National Institutes of Health R01GM100946

History

Email Address of Submitting Author

simpleliquid@gmail.com

Institution

The Graduate Center, City University of New York

Country

USA

ORCID For Submitting Author

0000-0003-0900-772X

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Revision 1.0a

Exports