{"title":"In silico Evaluation of Anacyclus pyrethrum Composition for Inhibition of Spike RBD-ACE-2 Interaction to Treat COVID-19","authors":"Anand Kumar Pandey, Jayanti Awasthi, Kislay Chaturvedi, Ayush Mishra, Shivangi Yadav, Soumya Rathore, Preeti Birwal","doi":"10.2174/0126667975280881240102111455","DOIUrl":"https://doi.org/10.2174/0126667975280881240102111455","url":null,"abstract":"\u0000\u0000The spike glycoprotein of SARS-CoV-2, via its S1-subunit, binds with host\u0000angiotensin-converting enzyme 2 (ACE-2) receptors, and its S2-subunit mediates the fusion of the\u0000virus to the host cell. The entry of SARS-CoV-2 inside the host cell can be prevented by inhibition of\u0000the receptor binding domain (RBD) of S1-subunit of the spike. Anacyclus pyrethrum, a native herb\u0000of Algeria, Spain and Morocco has antidepressant, analgesic, antimicrobial, anesthetic, antioxidant,\u0000anti-inflammatory, aphrodisiac, antidiabetic and immunostimulant effects. Still, its antiviral effect\u0000has not been established yet.\u0000\u0000\u0000\u0000The present study deals with ADMET (Absorption, Distribution, Metabolism, Excretion\u0000and Toxicity), molecular docking and molecular dynamic simulation based investigation to\u0000evaluate the potential of Anacyclus pyrethrum constituents for effective spike RBD inhibition.\u0000\u0000\u0000\u0000ADMET analysis revealed that 10 out of 12 significant constituents belongs to toxicity class\u00004 to 6 proving least toxicity of the plant extract with high LD50 values. Molecular docking analysis\u0000of 10 considered compounds revealed that morphinan-6-one, 4,5.alpha.-epoxy-3-hydroxy-17-methyl,\u0000a derivative of morphine (well-known analgesic and anti-inflammatory compound) gave the maximum\u0000negative binding energy of -6.9Kcal/mol in best-docked conformation with spike RBD having\u00002 hydrogen bonds. Molecular dynamic simulation disclosed effective RMSD, RMSF, and Rg values\u0000over the simulation trajectory with significant hydrogen bonding proving stable interaction of the\u0000compound with that of the spike RBD.\u0000\u0000\u0000\u0000Hence, all these outcomes revealed the outstanding potential of the Anacyclus pyrethrum\u0000extract to inhibit the spike RBD of SARS-CoV-2. Therefore, further in-vitro investigation can\u0000develop natural and effective treatments against COVID-19 disease.\u0000","PeriodicalId":10815,"journal":{"name":"Coronaviruses","volume":"80 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140493392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CoronavirusesPub Date : 2024-01-26DOI: 10.2174/0126667975268518240111113733
Sandhya Rajbahadur Yadav, Pushpalata Chougule
{"title":"COVID-19 Vaccines: A Comprehensive Review of Development, Action\u0000Mechanisms, and Global Implications","authors":"Sandhya Rajbahadur Yadav, Pushpalata Chougule","doi":"10.2174/0126667975268518240111113733","DOIUrl":"https://doi.org/10.2174/0126667975268518240111113733","url":null,"abstract":"\u0000\u0000The fast spread of SARS-CoV-2, the coronavirus pandemic virus, across the world presents\u0000a significant population health dilemma. Various protective measures were adopted to address\u0000this worldwide health crisis, and among those, the production of vaccines is of paramount importance.\u0000This review focuses on the prominent vaccines developed against the pandemic virus during\u0000the ongoing worldwide outbreak. The mechanisms of action for each vaccine resemble that of\u0000Pfizer's comirnaty in the United States of America, Moderna vaccine in the United States of America,\u0000and AstraZeneca's adenovirus-based vaccine developed by the UK's Oxford-based university.\u0000The demand for vaccines to counter pandemic corona virus, the pathogen behind COVID-19, is imperative.\u0000These vaccines, including those from Pfizer-BioNTech, Moderna, and AstraZeneca, are\u0000poised to play a pivotal role in addressing the urgent global need. This review seeks to offer an allencompassing\u0000perspective of the COVID-19 pandemic, including its epidemiology, transmission,\u0000advancements in treatment, vaccines, as well as the genetic variability and life cycle of the pandemic\u0000coronavirus, relying on the latest research in conjunction with available data.\u0000","PeriodicalId":10815,"journal":{"name":"Coronaviruses","volume":"41 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140493783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}