Coronavirus disease 2019 drug discovery through molecular docking

Area of Science:

• Virology
• Pharmacology
• Computational Chemistry

Background:

• Coronavirus disease 2019 (COVID-19), caused by SARS-CoV-2, emerged in 2019 and rapidly spread globally.
• By April 30, 2020, over 3 million cases and 217,000 deaths were reported worldwide, highlighting the urgent need for therapeutic interventions.
• The pandemic necessitated the rapid identification of accessible therapeutic agents pending vaccine development.

Purpose of the Study:

• To identify potential therapeutic agents for COVID-19 through high-throughput virtual screening.
• To analyze the efficacy of known antivirals, antimalarials, and antiparasitic drugs against SARS-CoV-2.
• To investigate the potential of natural products as COVID-19 inhibitors.

Main Methods:

• Utilized molecular docking simulations to screen a library of compounds.
• Screened 129 existing drugs (antivirals, antimalarials, antiparasitics) and 992 natural products.
• Analyzed docking results to identify lead molecules with potential inhibitory activity against COVID-19 targets.

Main Results:

• Identified several promising lead molecules from the screening process.
• Key identified compounds include atovaquone, fexofenadine acetate, ethamidindole, baicalin, glycyrrhetic acid, justicidin D, euphol, and curine.
• These molecules demonstrated potential for effective binding and inhibition.

Conclusions:

• The identified molecules represent potential candidates for novel COVID-19 therapies.
• Further investigation and clinical trials are warranted to validate their efficacy.
• This study provides a foundation for developing new treatments against SARS-CoV-2.