Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins
Autor: | Pritish Kumar Varadwaj, Navajeet Chakravartty, A. V. S. Krishna Mohan Katta, Arjula R. Reddy, George Thomas, Vishal Singh, Saurabh Gupta, V. B. Reddy Lachagari, Sivarama Prasad Lekkala, Srinivasan Narasimhan |
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Rok vydání: | 2020 |
Předmět: |
Anupama
In silico Cafestol Pharmacology Antiviral Agents Hesperidin chemistry.chemical_compound Nutraceutical hesperidin Structural Biology Animals Humans Medicine Rats Wistar Spices Molecular Biology docking and simulation chemistry.chemical_classification SARS-CoV-2 business.industry Ribavirin Hydroxychloroquine epicatechin General Medicine murrayanine Rats COVID-19 Drug Treatment Molecular Docking Simulation Enzyme chemistry Docking (molecular) business Research Article medicine.drug |
Zdroj: | Journal of Biomolecular Structure and Dynamics Journal of Biomolecular Structure & Dynamics article-version (VoR) Version of Record |
ISSN: | 1538-0254 0739-1102 |
Popis: | Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened in silico, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma Graphical Abstract |
Databáze: | OpenAIRE |
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