Lumateperone Interact with S-Protein of Ebola Virus and TIM-1 of Human Cell Membrane: Insights from Computational Studies
The Ebola virus outbreak in Africa is an unparalleled risk to society and to human health. Interventions that utilize the host cell receptor TIM-1 and the viral spike protein (S-protein) can be considered effective and suitable treatments. Initially, we identified Lumateperone as a candidate drug fo...
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Published in | Applied sciences Vol. 12; no. 17; p. 8820 |
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Main Authors | , , , , , |
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Language | English |
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Abstract | The Ebola virus outbreak in Africa is an unparalleled risk to society and to human health. Interventions that utilize the host cell receptor TIM-1 and the viral spike protein (S-protein) can be considered effective and suitable treatments. Initially, we identified Lumateperone as a candidate drug for the S-protein using the LEA3D tool; then using molecular modeling and docking, we investigated the binding efficiency of Lumateperone with the S-protein and its TIM-1 receptor. The present computational study shows that Lumateperone possesses a strong attraction to the S-protein and the TIM-1 receptor of the host as well as to their complex. It was observed that the binding energy of the S-protein/TIM-1 complex decreases in the presence of Lumateperone. A significant decrease of 395.75 kJ/mol (Lumateperone bound to the S-protein) and 517.19 kJ/mol (Lumateperone bound to the TIM-1 receptor) of binding energy was observed in the S-protein/TIM-1 complex in the presence of Lumateperone compared to their direct binding. We also noticed that Lumateperone was binding with the residues in the S-protein (Asn461) and the TIM-1 (Trp274 and Asn275) receptor that were involved in making the S-protein/TIM-1 complex. In the presence of Lumateperone, the simulation analysis also supports the above findings on the effectiveness of Lumateperone in delaying the establishment of the complex of the S-protein/TIM-1. In conclusion, this computational study predicts the possibility of Lumateperone as a therapeutic strategy against the Ebola virus. |
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AbstractList | Simple SummaryThe present computational study shows that Lumateperone possesses a strong attraction to the S-Protein and TIM-1 receptor of the host as well as to their complex. It was observed that the binding energy of the S-Protein/TIM-1 complex decreases in the presence of Lumateperone. In conclusion, this computational study predicts the possibility of using Lumateperone against the Ebola virus as a therapeutic strategy.AbstractThe Ebola virus outbreak in Africa is an unparalleled risk to society and to human health. Interventions that utilize the host cell receptor TIM-1 and the viral spike protein (S-protein) can be considered effective and suitable treatments. Initially, we identified Lumateperone as a candidate drug for the S-protein using the LEA3D tool; then using molecular modeling and docking, we investigated the binding efficiency of Lumateperone with the S-protein and its TIM-1 receptor. The present computational study shows that Lumateperone possesses a strong attraction to the S-protein and the TIM-1 receptor of the host as well as to their complex. It was observed that the binding energy of the S-protein/TIM-1 complex decreases in the presence of Lumateperone. A significant decrease of 395.75 kJ/mol (Lumateperone bound to the S-protein) and 517.19 kJ/mol (Lumateperone bound to the TIM-1 receptor) of binding energy was observed in the S-protein/TIM-1 complex in the presence of Lumateperone compared to their direct binding. We also noticed that Lumateperone was binding with the residues in the S-protein (Asn461) and the TIM-1 (Trp274 and Asn275) receptor that were involved in making the S-protein/TIM-1 complex. In the presence of Lumateperone, the simulation analysis also supports the above findings on the effectiveness of Lumateperone in delaying the establishment of the complex of the S-protein/TIM-1. In conclusion, this computational study predicts the possibility of Lumateperone as a therapeutic strategy against the Ebola virus. The Ebola virus outbreak in Africa is an unparalleled risk to society and to human health. Interventions that utilize the host cell receptor TIM-1 and the viral spike protein (S-protein) can be considered effective and suitable treatments. Initially, we identified Lumateperone as a candidate drug for the S-protein using the LEA3D tool; then using molecular modeling and docking, we investigated the binding efficiency of Lumateperone with the S-protein and its TIM-1 receptor. The present computational study shows that Lumateperone possesses a strong attraction to the S-protein and the TIM-1 receptor of the host as well as to their complex. It was observed that the binding energy of the S-protein/TIM-1 complex decreases in the presence of Lumateperone. A significant decrease of 395.75 kJ/mol (Lumateperone bound to the S-protein) and 517.19 kJ/mol (Lumateperone bound to the TIM-1 receptor) of binding energy was observed in the S-protein/TIM-1 complex in the presence of Lumateperone compared to their direct binding. We also noticed that Lumateperone was binding with the residues in the S-protein (Asn461) and the TIM-1 (Trp274 and Asn275) receptor that were involved in making the S-protein/TIM-1 complex. In the presence of Lumateperone, the simulation analysis also supports the above findings on the effectiveness of Lumateperone in delaying the establishment of the complex of the S-protein/TIM-1. In conclusion, this computational study predicts the possibility of Lumateperone as a therapeutic strategy against the Ebola virus. |
Author | Khan, Muzammil Ahmad Firoz, Ahmad Hakeem, Khalid Rehman Muzammal, Muhammad Ali, Hani Mohammed Farid, Arshad |
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Snippet | The Ebola virus outbreak in Africa is an unparalleled risk to society and to human health. Interventions that utilize the host cell receptor TIM-1 and the... Simple SummaryThe present computational study shows that Lumateperone possesses a strong attraction to the S-Protein and TIM-1 receptor of the host as well as... |
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SubjectTerms | Attraction Binding energy Cell membranes Computer applications Design Ebola virus Ebolavirus Energy Glycoproteins Immunoglobulins Ligands Lumateperone Molecular modelling Proteins S-protein/TIM-1 complex Simulation Simulation analysis Spike protein Strategy Thermodynamics Viral diseases Viruses |
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Title | Lumateperone Interact with S-Protein of Ebola Virus and TIM-1 of Human Cell Membrane: Insights from Computational Studies |
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