Protein and peptide letters · 2025
Virtual Screening of Phytoconstituents in Indian Spices based on their Inhibitory Potential against SARS-CoV-2.
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Singh Vaishali, Rabbani Aliza, Pandey Veda P
Аннотация
BACKGROUND: COVID-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.
OBJECTIVE: In 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.
METHODS: The 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.
RESULTS: In 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.
CONCLUSION: Based on the present in-silico finding, the active components of spices could be considered for drug-lead compounds against COVID-19.
OBJECTIVE: In 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.
METHODS: The 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.
RESULTS: In 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.
CONCLUSION: Based on the present in-silico finding, the active components of spices could be considered for drug-lead compounds against COVID-19.