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Introduction: The receptor-binding domain (RBD) in SARS-CoV-2 binds strongly to angiotensin-converting enzyme 2 (ACE2) receptors and causes coronavirus disease 2019 (COVID-19) Antimicrobial photodynamic therapy (aPDT) is a well-established treatment option for the treatment of several viral infections This in silico study was conducted to target the RBD of SARS-CoV-2 as a target site for aPDT Methods: SARS-CoV-2-RBD was selected as a novel target for indocyanine green (ICG) as a photosensitizer during aPDT to exploit its molecular modeling, hierarchical nature of protein structure, and physico-chemical properties using several bioinformatic tools The binding mode of the RBD to ICG was assessed via protein-ligand docking Results: The results of a computational biology analysis revealed that SARS-CoV-2-RBD has 223 amino acids with a molecular weight of 25098 40 Da RBD is most similar to 6W41 with an E-value of 4e-167, identity of 100%, and query cover of 100% The aliphatic index of the RBD protein sequences was 71 61, suggesting that the protein is stable in a broad spectrum of temperatures The predicted structure of RBD showed that it is a protein with a positive charge and a random coil structure (69 51%) Four ligands were modeled in this entry, including one N-acetyl-D-glucosamine (NAG), one glycerol (GOL), and two sulfate ions (SO4), to which ICG desires to bind in the molecular docking analysis Conclusion: Molecular modeling and simulation analysis showed that SARS-CoV-2-RBD could be a substrate for binding to ICG during aPDT to control the spread of COVID-19 © 2020 Journal of Lasers in Medical Sciences All Rights Reserved
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Introduction: The receptor-binding domain (RBD) in SARS-CoV-2 binds strongly to angiotensinconverting enzyme 2 (ACE2) receptors and causes coronavirus disease 2019 (COVID-19) Antimicrobial photodynamic therapy (aPDT) is a well-established treatment option for the treatment of several viral infections This in silico study was conducted to target the RBD of SARS-CoV-2 as a target site for aPDT Methods: SARS-CoV-2-RBD was selected as a novel target for indocyanine green (ICG) as a photosensitizer during aPDT to exploit its molecular modeling, hierarchical nature of protein structure, and physico-chemical properties using several bioinformatic tools The binding mode of the RBD to ICG was assessed via protein-ligand docking Results: The results of a computational biology analysis revealed that SARS-CoV-2-RBD has 223 amino acids with a molecular weight of 25098 40 Da RBD is most similar to 6W41 with an E-value of 4e-167, identity of 100%, and query cover of 100% The aliphatic index of the RBD protein sequences was 71 61, suggesting that the protein is stable in a broad spectrum of temperatures The predicted structure of RBD showed that it is a protein with a positive charge and a random coil structure (69 51%) Four ligands were modeled in this entry, including one N-acetyl-D-glucosamine (NAG), one glycerol (GOL), and two sulfate ions (SO4), to which ICG desires to bind in the molecular docking analysis Conclusion: Molecular modeling and simulation analysis showed that SARS-CoV-2-RBD could be a substrate for binding to ICG during aPDT to control the spread of COVID-19 [ABSTRACT FROM AUTHOR] Copyright of Journal of Lasers in Medical Sciences is the property of Laser Application in Medical Sciences Research Center and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder\'s express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all Abstracts )
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