Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation
| العنوان: | Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation |
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| المؤلفون: | Syed Musthapa Meeran, Priya Mondal, Saravanamuthu Thiyagarajan, Abdul Ajees Abdul Salam, Jagadish Natesh |
| المصدر: | Journal of Biomolecular Structure & Dynamics article-version (VoR) Version of Record Journal of Biomolecular Structure and Dynamics |
| بيانات النشر: | Taylor & Francis, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Coronavirus disease 2019 (COVID-19), Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), In silico, medicine.medical_treatment, Computational biology, Biology, Antiviral Agents, Structural Biology, medicine, Effective treatment, Medicinal plants, Molecular Biology, Pandemics, ADME, chemistry.chemical_classification, Protease, Plants, Medicinal, SARS-CoV-2, COVID-19, General Medicine, molecular docking, molecular dynamics, COVID-19 Drug Treatment, Molecular Docking Simulation, Enzyme, chemistry, Research Article, medicinal plants |
| الوصف: | COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blockers have got wider attention, in addition to S-protein and Mpro modulators as potential therapeutics for COVID-19. So far, no specific drugs have shown promising therapeutic potential against COVID-19. The current study was undertaken to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. The bioactives from the medicinal plants, along with standard drugs, were screened for their binding against S-protein, Mpro and ACE2 targets using molecular docking followed by molecular dynamics. Based on the higher binding affinity compared with standard drugs, bioactives were selected and further analyzed for their pharmacological properties such as drug-likeness, ADME/T-test, biological activities using in silico tools. The binding energies of several bioactives analyzed with target proteins were relatively comparable and even better than the standard drugs. Based on Lipinski factors and lower binding energies, seven bioactives were further analyzed for their pharmacological and biological characteristics. The selected bioactives were found to have lower toxicity with a higher GI absorption rate and potent anti-inflammatory and anti-viral activities against targets of COVID-19. Therefore, the bioactives from these medicinal plants can be further developed as phytopharmaceuticals for the effective treatment of COVID-19. Graphical Abstract Traditional medicinal plant bioactives can potentially inhibit SARS-CoV-2 protein targets. Computational investigation revealed that selected medicinal plant bioactives have the optimal pharmacological and biological activities against COVID-19. Communicated by Ramaswamy H. Sarma |
| اللغة: | English |
| تدمد: | 1538-0254 0739-1102 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f813177c62907352e7f3c0300384f8f http://europepmc.org/articles/PMC7651333 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....2f813177c62907352e7f3c0300384f8f |
| قاعدة البيانات: | OpenAIRE |
PDF full text from Publisher | تدمد: | 15380254 07391102 |
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