Abstract
Background: The recent epidemic outbreak of a novel coronavirus called SARS-CoV-2 has caused suffering among many people in the form of respiratory tract infection. Currently, there are no targeted drugs, and effective treatment options remain limited. Objective: In order to rapidly discover new compounds for clinical purposes, in silico drug design and virtual drug screening have been initiated to identify new drug leads that target the main protease of the COVID-19 virus. Mpro is a key CoV enzyme, which plays a pivotal role in mediating viral replication and transcription, making it an attractive drug target for this virus. Methods: The present study was done to investigate the PubChem compounds of an ayurvedic herb Solanum torvum as an effective antiviral agent against COVID-19. The PubChem compounds like Torvoside H, Torvoside A, Torvoside E, Torvoside F, Torvonin A, 2,3,4-trimethyltriacontane, Torvanol A Q27134802, 5-hexatriacontanone, Jurubine, Tritriacontan-3-one, Torvanol A, Chlorogenone Spirostane-3,6-dione of Solanum torvum were downloaded from NCBI PubChem database acting as ligands for protein ligand docking. The 3D structure of the viral MPro (PDB ID: 6yb7) was retrieved from the RCSB PDB database. The active sites and binding sites were analyzed, and Docking molecular simulations were realized among a total of 12 ligands against COVID-19. Results: The PubChem compounds from the fruits of Solanum torvum showed good docking score and protein-ligand interaction, indicating that the PubChem compounds can cure the COVID-19 disease and act as an effective antiviral agent. Conclusion: Most of the PubChem compounds in the fruits of Solanum torvum showed better paramagnetic parameters.
Highlights
Towards the end of the year 2019, an outbreak of pneumonia of unknown cause emerged from the Hubei province of China, the city of Wuhan being the epicenter [1]
The PubChem compounds from the fruits of Solanum torvum showed good docking score and protein-ligand interaction, indicating that the PubChem compounds can cure the COVID-19 disease and act as an effective antiviral agent
Most of the PubChem compounds in the fruits of Solanum torvum showed better paramagnetic parameters
Summary
Towards the end of the year 2019, an outbreak of pneumonia of unknown cause emerged from the Hubei province of China, the city of Wuhan being the epicenter [1]. 236 The Open COVID Journal, 2021, Volume 1 characterized drug targets among coronaviruses is the main protease Studies done on Solanum torvum have shown that the plant possesses significant antimicrobial, anticancer, diuretic, anti-inflammatory, anti-influenza activity [10]. It is used in folk and traditional medicine for the treatment of diseases like asthma, diabetes, gastrointestinal diseases, etc. Asthma is a common long-term inflammatory disease of the airways of the lungs. It is characterized by recurring symptoms like wheezing, coughing, chest tightness, and shortness of breath. There are no targeted drugs, and effective treatment options remain limited
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