Crystallography helps to combat the SARS-CoV-2 virus

The crystal structure of a drug tested against Covid-19 was solved using Fox computer program, developed in the Laboratory of crystallography at the Department of quantum matter physics (DQMP), UNIGE.

© X. Ravinet – UNIGE

Recently, James Kaduk (Illinois Institute of Technology and North Central College) and collaborators Amy Gindhart and Thomas Blanton (International Centre for Diffraction Data, ICDD) have reported the room temperature crystal structure of Atazanavir, a commercially available drug that could act on virus proteins of SARS-CoV-2 causing COVID-19.

The structure has been solved using X-ray powder diffraction data measured at the Argonne synchrotron APS by combining Density Functional Theory (DFT) and computer program Fox developed in the Laboratory of Crystallography, DQMP, UNIGE, within the Swiss National Science Foundation project no. 21-53847.98.

This structure of Atazanavir gives the distances and angles between atoms with very high precision, enabling researchers to better understand how this molecule can attack the SARS-CoV-2 virus.

The relatively complex crystal structure of the Atazanavir drug solved from powder diffraction data is the great achievement on its own given the number of atoms in the molecule. This is amplified by its real and contextual importance.

The article ” Crystal structure of Atazanavir, C38H52N6O7” will be published in June 2020 in the Powder Diffraction Journal, but the preprint is being made available by ICDD so that it can be used to assist researchers working on a solution for treatment of COVID-19.

Figure 1: The asymmetric unit of Atazanavir. © X. Ravinet -UNIGE
Figure 2: The Rietveld plot for the refinement of Atazanavir. The blue crosses represent the observed data points, and the green line is the calculated powder pattern. The cyan curve is the normalized error plot. The vertical scale has been multiplied by a factor of 20 for 2θ > 11.5° (from the preprint of the article).

ICDD announcement

The computer program Fox

Contact: Radovan Cerny, radovan.cerny@unige.ch

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