ArticleProtein and peptide letters2025
Virtual Screening of Phytoconstituents in Indian Spices based on their Inhibitory Potential against SARS-CoV-2.
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Abstract
backgroundCOVID-19 is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a highly pathogenic human coronavirus (CoV). For the treatment of COVID-19, various drugs, ayurvedic formulations, used for other diseases, were repurposed. Ayurveda and yoga exhibited a pivotal role in the treatment of COVID-19. Various medicinal plants, including garlic, tulsi, clove, cinnamon, ginger, black pepper, and turmeric, are recommended for the prevention of COVID-19 as immunity boosters along with their antiviral property.
objectiveIn view of the drug repurposing approach, the present work has been initiated with the broader objectives of screening and identification of phytoconstituents of Indian spices against targets, namely furin, 3C-like protease (3CL-PRO), NSP-9 RNA binding protein, papain-like protease, RNA dependent RNA polymerase (RDRP), spike protein concerned with life cycle of SARS-CoV-2 using in-silico tools.
methodsThe phytoconstituents of Indian spices were screened for interaction with several targets using a molecular docking approach with the help of Discovery Studio 4.5 software. Furthermore, the pharmacokinetic analyses of selected ligands using ADMET and Lipinski's rule of five were also performed.
resultsIn the present study, a total of 37 active phytoconstituents of Indian spices were screened for interaction with several identified targets of COVID-19 using a molecular docking approach. The ligands, namely morin, gingerol, myristic acid, quercetin, gallic acid and alliin were found to be the top interacting ligands with the targets analyzed.
conclusionBased on the present
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