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SARS-CoV-2 binds to the cell membrane through spike proteins on its surface and infects the cell. Furin, a host-cell enzyme, possesses a binding site for the spike protein. Thus, molecules that block furin could potentially be a therapeutic solution. Defensins are antimicrobial peptides that can hypothetically inhibit furin because of their arginine-rich structure. Theta-defensins, a subclass of defensins, have attracted attention as drug candidates due to their small size, unique structure, and involvement in several defense mechanisms. Theta-defensins could be a potential treatment for COVID-19 through furin inhibition and an anti-inflammatory mechanism. Note that inflammatory events are a significant and deadly condition that could happen at the later stages of COVID-19 infection. Here, the potential of theta-defensins against SARS-CoV-2 infection was investigated through in silico approaches. Based on docking analysis results, theta-defensins can function as furin inhibitors. Additionally, a novel candidate peptide against COVID-19 with optimal properties regarding antigenicity, stability, electrostatic potential, and binding strength was proposed. Further in vitro\/in vivo investigations could verify the efficiency of the designed novel peptide.<\/jats:p>","DOI":"10.1155\/2022\/9735626","type":"journal-article","created":{"date-parts":[[2022,2,9]],"date-time":"2022-02-09T23:05:16Z","timestamp":1644447916000},"page":"1-15","source":"Crossref","is-referenced-by-count":14,"title":["Theta-Defensins to Counter COVID-19 as Furin Inhibitors: In Silico Efficiency Prediction and Novel Compound Design"],"prefix":"10.1155","volume":"2022","author":[{"given":"Manica","family":"Negahdaripour","sequence":"first","affiliation":[{"name":"Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran"},{"name":"Department of Pharmaceutical Biotechnology, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Reza","family":"Rahbar","sequence":"additional","affiliation":[{"name":"Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahra","family":"Mosalanejad","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Biotechnology, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1851-159X","authenticated-orcid":true,"given":"Ahmad","family":"Gholami","sequence":"additional","affiliation":[{"name":"Biotechnology Research Center, Shiraz University of Medical Sciences, Shiraz, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","reference":[{"key":"1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bios.2020.112731"},{"key":"2"},{"key":"3","doi-asserted-by":"publisher","DOI":"10.30476\/ijms.2020.46689"},{"key":"4","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2021.173890"},{"key":"5","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2021.111232"},{"key":"6","doi-asserted-by":"publisher","DOI":"10.1080\/03602532.2020.1845201"},{"key":"7","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-virology-110615-042301"},{"key":"8","doi-asserted-by":"publisher","DOI":"10.1016\/j.intimp.2020.106924"},{"key":"9","doi-asserted-by":"publisher","DOI":"10.1039\/D1RA03299B"},{"key":"10","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3699"},{"key":"11","doi-asserted-by":"publisher","DOI":"10.1002\/cti2.1073"},{"key":"12","doi-asserted-by":"publisher","DOI":"10.1016\/j.mehy.2020.109893"},{"issue":"2","key":"13","first-page":"174","article-title":"SARS-CoV-2, SARS-CoV, and MERS-COV: a comparative overview","volume":"28","author":"A. 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