Sara T Al-Rashood

King Saud University, Saudi Arabia

Title: Identification of New Potential SARS-COV-2 RNA-Dependent RNA Polymerase Inhibitor via combining Fragment-Based Drug Design, Docking, Molecular dynamics and MM-PBSA calculations

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Biography

Sara Alrashood is Associate Professor of Drug Designing at King Saud University, Saudi Arabia. She is a Academic and Researcher in Medicinal Chemistry “Drug Designing” Passionate in building collaboration for high quality research in the career, have more than 35 research and I am looking forward to do more and learn more.

Abstract

Recently, the world is facing an outbreak SARS-Cov-2 pandemic, which people have never experienced. Infections are increasing without reaching a peak. WHO has reported more than 14 million infections and nearly 600,000 confirmed deaths. Safety measures are insufficient and still no approved drugs for the COVID-19 disease. Thus, it becomes an urgent necessity to develop a specific inhibitor for the COVID-19 infection. One of the most attractive targets in the virus life cycle is the polymerase enzyme responsible for the replication of virus genome. Here, we describe our Structure-Based Drug Design (SBDD) protocol for designing of a new potential inhibitor for SARS-COV-2 RNA-dependent RNA Polymerase. Firstly, the crystal structure of the enzyme was retrieved from the protein data bank PDB ID (7bv2). Then, Fragment-Based Drug Design (FBDD) strategy was implemented using Discovery Studio 2016. The best five generated fragments were linked together using suitable carbon linkers to yield compound MAW-22. Thereafter, the strength of binding between compound MAW-22 and the SARS-COV-2 RNA-dependent RNA Polymerase was predicted by docking strategy using docking software. MAW-22 achieved high docking score, even more than the score achieved by Remdesivir indicating a very strong binding between MAW-22 and its target. Finally, three molecular dynamic simulation experiments were performed for 150 ns to validate our concept of design. The three experiments revealed that MAW-22 has a great potentiality to inhibit the SARS-COV-2 RNA-dependent RNA Polymerase compared to Remdesivir. Also, it is thought that this study had proven SBDD to be the most suitable way that could open a new era in future drug development for COVID-19 infection.