The Promising Barrier: Theoretical Investigation

Abstract

Oday A. Al-Owaedi, Talat Tariq Khalil, Sadiq A. Karim, Mohammed Hamid Said, Ehssan Al-Bermany, Dakhil N. Taha

Abstract
Virus has become a global pandemic because of the rapid spread and imaginative numbers of cases and deaths. It becomes the most important issue that brings the attention of not only scientists but also the press, international and publishing houses, etc. All the countries involved all researches and centres efforts to find a vaccine or treatment to control it to no avail. This study not only investigates and explores the interaction between three types of medicine (Hydroxychloroquine, Favipiravir, and Remdesivir), and the angiotensin-converting enzyme (ACE2) receptors but also comparing the results with the interaction between the active part of the virus (Spike protein (S1)) and the cell. All interactions and properties of all molecules have been studied theoretically using theoretical calculations and computational methods based on the density functional theory.
The results indicate that one of the drugs, which is Remdesivir could be an effective barrier inhibits the bind of the S1 with the human cell. This result could be interpreted in terms of the binding energy, since the binding energy of the Remdesivir molecule with the ACE2 equals -8.564 eV, while the binding energy of S1 is -5.666 eV.
This research also founds that the electrons transfer from the drug to the ACE2 is 10.873 e, which is higher than that of S1 (5.155e). In addition, the results exhibit the Hydroxychloroquine does not have enough capability to inhibit the binding process between the virus and the cell since its binding energy (-2.948 eV) and the number of electrons transfer (0.7670) are the lowest. Finally, the Fermi energies values of Remdesivir (-3.5 eV) and ACE2 (-3.4 eV) molecules are convergent. In the context of the elastic transport, this predication is an important result since it interprets the large number of electrons that have been transferred from Remdesivir to ACE2 molecule, as shown in Figure 3 and Table 2, and this introduces the Remdesivir as a promising drug.