Lumateperone Interact with S-Protein of Ebola Virus and TIM-1 of Human Cell Membrane: Insights from Computational Studies | [Abstract Book on International Conference on Life Sciences (ICLS-23) 11-12 May 22-23 • 2023]

Author(s):

1. M. Muzammal: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

2. Muzammil Ahmad Khan: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

3. Arshad Farid: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

4. Hafiz Ullah: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

5. Sohail Ahmad: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

6. Sana Fatima: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

7. Shahzadi Raheela Anum: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

8. AmjadUllah Khan: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

9. Saqib Ali Rustam: Faculty of Veterinary & Animal Sciences, Gomal University, D. I. Khan, Pakistan

10. Qazi Abdullah: Gomal Centre of Biochemistry and Biotechnology, Gomal University, D. I. Khan, Pakistan

11. M. Umar Farooq Qureshi: Institute of Microbiology, Gomal University, D. I. Khan, Pakistan

12. M. Yaseen: Centre of Agricultural Biochemistry and Biotechnology, University of Agriculture, Faisalabad Pakistan

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 (Sprotein) 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 Sprotein (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.

Page(s): 18-18

DOI: DOI not available

Published: Journal: Abstract Book on International Conference on Life Sciences (ICLS-23) 11-12 May 22-23, Volume: 0, Issue: 0, Year: 2023

Keywords:

Ebola virus , Lumateperone , binding energy , SproteinTIM1 complex

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