Computational Analysis of SARS-CoV-2 Therapeutics Development

Samuel Biggerstaff, Jennifer L. Muzyka, and David Toth

Volume 14, Issue 1 (July 2023), pp. 55–59

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  author={Samuel Biggerstaff and Jennifer L. Muzyka and David Toth},
  title={Computational Analysis of SARS-CoV-2 Therapeutics Development},
  journal={The Journal of Computational Science Education},
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SARS-CoV-2 (also known as COVID-19) is a coronavirus that has recently emerged and impacted nearly every human on the planet. The nonstructural protein 12 (NSP 12) is an RNA-dependent RNA polymerase that replicates viral RNA in a cell to infect it. Interrupting this function should prohibit the virus from replicating within the body and would decrease the severity of the virus's effects in patients. The objective of this project is to identify potential inhibitors for NSP 12 that might be suitable as antiviral drugs. Thus, we obtained the structure of NSP 12 from RCSB's protein data bank. The protein structure was analyzed using computer software (Chimera and PyRx), and ligands obtained from the ZINC database and RCSB's protein data bank were docked to NSP 12. The resulting binding affinities were recorded, and binding geometries analyzed.