dc.contributor.author |
Muzammal, Muhammad |
|
dc.contributor.author |
Firoz, Ahmad |
|
dc.contributor.author |
Ali, Hani Mohammed |
|
dc.contributor.author |
Farid, Arshad |
|
dc.contributor.author |
Khan, Muzammil Ahmad |
|
dc.contributor.author |
Hakeem, Khalid Rehman |
|
dc.date.accessioned |
2023-09-24T06:38:26Z |
|
dc.date.available |
2023-09-24T06:38:26Z |
|
dc.date.issued |
22-09-02 |
|
dc.identifier.uri |
http://dspace.daffodilvarsity.edu.bd:8080/handle/123456789/11119 |
|
dc.description.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. |
en_US |
dc.language.iso |
en_US |
en_US |
dc.publisher |
Daffodil International University |
en_US |
dc.subject |
Ebola Virus |
en_US |
dc.subject |
Human health |
en_US |
dc.title |
Lumateperone Interact with S-Protein of Ebola Virus and Tim-1 of Human Cell Membrane |
en_US |
dc.title.alternative |
Insights From Computational Studies |
en_US |
dc.type |
Article |
en_US |