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Theta-Defensins to Counter COVID-19 as Furin Inhibitors: In Silico Efficiency Prediction and Novel Compound Design.
Negahdaripour, Manica; Rahbar, Mohammad Reza; Mosalanejad, Zahra; Gholami, Ahmad.
  • Negahdaripour M; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran.
  • Rahbar MR; Department of Pharmaceutical Biotechnology, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran.
  • Mosalanejad Z; Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran.
  • Gholami A; Department of Pharmaceutical Biotechnology, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran.
Comput Math Methods Med ; 2022: 9735626, 2022.
Article in English | MEDLINE | ID: covidwho-1677416
ABSTRACT
Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was characterized as a pandemic by the World Health Organization (WHO) in Dec. 2019. 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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Drug Design / Defensins / Furin / COVID-19 Type of study: Prognostic study / Reviews Limits: Animals / Humans Language: English Journal: Comput Math Methods Med Journal subject: Medical Informatics Year: 2022 Document Type: Article Affiliation country: 2022

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Drug Design / Defensins / Furin / COVID-19 Type of study: Prognostic study / Reviews Limits: Animals / Humans Language: English Journal: Comput Math Methods Med Journal subject: Medical Informatics Year: 2022 Document Type: Article Affiliation country: 2022