Exploring the Therapeutic Potential of Cordyceps Mushroom on SARS-CoV-2 Using Virtual Screening against M pro and In Vitro Validation of Cordycepin

• Published in: Journal of microbiology and biotechnology Vol. 35; pp. e2411063 - 10
• Main Authors: Baig, Mohammad Hassan, Turk, Ayman, Vishwakarma, Preeti, Jo, Yun Seong, Dong, Jae-June, Lee, Dae Hee, Kim, Young Guk, Lee, Mi Kyeong, Cho, Jae-Yong
• Format: Journal Article
• Language: English
• Published: Korea (South) 한국미생물·생명공학회 26.03.2025
• Subjects: Animals; Antiviral Agents - chemistry; Antiviral Agents - pharmacology; Chlorocebus aethiops; Cordyceps - chemistry; COVID-19 - virology; COVID-19 Drug Treatment; Deoxyadenosines - chemistry; Deoxyadenosines - pharmacology; Humans; Molecular Docking Simulation; Molecular Dynamics Simulation; SARS-CoV-2 - drug effects; Structure-Activity Relationship; Vero Cells; 생물학; COVID-19; MD simulation; Mpro; Cordyceps militaris; cordycepin
• ISSN: 1017-7825; 1738-8872
• DOI: 10.4014/jmb.2411.11063

Pathogenic coronavirus, including COVID-19, threatens human health, and there have been strong demands for efficient therapeutics. is a medicinal mushroom that has long been used for immune enhancement, anticancer, and antiviral effects. Therefore, the inhibitory potentials of constituents of against COVID-19 were analyzed using various virtual screening analyses. Among ten constituents of , cordycepin, the major component, and 3'-deoxyuridine and 2'- -methyl-adenosine showed strong binding affinity to M , a potential target for COVID-19 therapeutics. Considering the structure-activity relationship, nucleosides having deoxyribose and methoxyribose moiety are important for the affinity to M . Cordycepin is also bound to M mutants, and the binding mechanisms between cordycepin and M were investigated further by MD simulation and MM/PBSA analysis. Principal component analysis also confirmed the conformational change of M by cordycepin, which inhibits the function of M . , the efficacy of cordycepin was measured using Vero cells infected with SARS-CoV-2, which showed excellent inhibition with an IC value of 29 μM. Conclusively, the constituents of are expected to inhibit SARS-CoV-2 replication through binding to M . Therefore, can be an essential therapeutic for coronavirus through the synergistic effect of its constituents.