article · International Journal of Pathogen Research
Computational screening evaluated ten phytochemicals from sweet basil, Ocimum basilicum, to find potential inhibitors of the SARS-CoV-2 main protease, 3CLpro. Using molecular docking tools alongside pharmacokinetic webservers, three compounds emerged with strong binding scores: oleanolic acid, ursolic acid, and apigenin. The pharmacokinetic analyses indicated that these candidate molecules possess favourable drug-like qualities and safe profiles. In addition to their predicted enzymatic inhibition, these three compounds exhibit documented biological activities, particularly anti-inflammatory properties that could relate to excessive cytokine production in severe COVID-19 cases. While these computational findings present promising lead molecules derived from plant leaves, laboratory confirmation through in vitro and in vivo testing remains essential before any therapeutic application can be realised.
The search for COVID-19 treatments relies on discovering compounds that can block vital viral enzymes. Computational screening of common medicinal plants helps identify safe, naturally derived candidates rapidly. Pinpointing molecules with both predicted antiviral action and anti-inflammatory properties offers a foundation for developing accessible therapies capable of mitigating severe disease outcomes.
This work identifies early-stage candidate molecules that could inform antiviral drug discovery programmes targeting the SARS-CoV-2 main protease. The primary users would be pharmaceutical researchers and drug development teams investigating plant-derived therapeutics. Because the evidence is derived entirely from computational docking and in silico pharmacokinetic tools, the research remains at an early discovery stage, requiring extensive in vitro and in vivo testing before any commercial pathway can open.
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Aim: The present study aims at identifying potential inhibitors from a set of ten compounds from Ocimum basilicum against the SARS-CoV-2 main protease, the chymotrypsin-like protease (3CLpro). Materials and Methods: Computational studies by molecular docking (Autodock tool) were used to obtain the scoring function of ten phytochemicals in interaction with the SARS-CoV-2 main protease. The pharmacokinetic behavior of the high-docking score compounds was addressed by using SwissADME and pkCSM webservers. Results: Three high-docking score ligands were identified as hit compounds mainly the oleanolic acid (-8.55 kcal/mol), the ursolic acid (-8.21 kcal/mol) and apigenin (-7.52 kcal/mol). Their pharmacokinetic profile revealed that they have good therapeutic profile of druggability and safe. The biological activities of the three compounds especially their anti-inflammatory properties in relation with the excessive production of proinflammatory cytokines in the most severe form of the COVID-19 were also highlighted. Conclusion: COVID-19 outbreak is a serious public health threat that requires immediate action. In order to combat this pandemic, several strategies are used and the identification of potential inhibitors of the main protease of the virus is one of the widely used strategies. Here, three potential inhibitors from Ocimum basilicum plant (leaves) were pinpointed. Further in-vitro and in-vivo studies are needed that will clarify the role of Ocimum basilicum for the management of COVID-19 disease.
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DOI: 10.9734/ijpr/2021/v6i230156
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