## 3 Results
### Molecular Docking  
#### 3.3.1 Protein-Protein Docking  
In the case of protein-protein docking, we first performed docking of the S-protein and the TIM-1 receptor. Residues involved in interactions in both the S-protein and the TIM-1 receptor are summarized in Table 2, while the 2D schematic representation of interactions is shown in Figure 3a. The lowest docking energy among all the predicted models of the S-protein and the TIM-1 receptor complex was about 900 kJ/mol in the absence of Lumateperone. A 3D representation of the viral protein and the TIM-1 receptor with respective energy is shown in Figure 4.  
\begin{table}
\begin{tabular}{c c c c} \hline \hline \multicolumn{2}{c}{**Physiochemical Properties**} & \multicolumn{2}{c}{**Lipophilicity**} \\ \hline Formula & C\({}_{24}\)H\({}_{25}\)FN\({}_{3}\)O & Log \(P\) o/w (LOGP value) & 3.68 \\ \hline Molecular weight & 393.5 g/mol & Log \(P\) o/w (XLOGP3 value) & 3.77 \\ \hline Number of heavy metal & 29 & Log \(P\) o/w (WLOGP value) & 3.19 \\ \hline Number of aromatic heavy metal & 12 & Log \(P\) o/w (MLOCGP value) & 3.43 \\ \hline Fraction Csp3 & 0.46 & Log \(P\) o/w & 3.71 \\  & & (SILICOS-IT value) & \\ \hline Number of rotatable bonds & 5 & Consensus Log \(P\) o/w & 3.56 \\ \hline Number H bond decepters & 3 & Pharmacokinetics & \\ \hline Number H bond donors & 0 & CYP2C19 inhibitor (Cytochrome P450 2C19 inhibitor) & No \\ \hline Molar refractivity & 124.38 & CYP2C9 inhibitor (Cytochrome P450 2C9 inhibitor) & No \\ \hline TPSA (topological polar surface area) & 26.79 A\({}^{2}\) & CYP2D6 inhibitor (Cytochrome P450 2D6 inhibitor) & Yes \\ \hline Consensus Log \(P\) o/w & 3.56 & CYP3A4 inhibitor (Cytochrome P450 3A4 inhibitor) & Yes \\ \hline Water Solubility & \multicolumn{2}{c}{Log K\({}_{\text{p}}\) (skin permeation)} & \(-6.02\) cm/s \\ \hline Log S (ESOL) & \(-4.63\) & CYP1A2 inhibitor (Cytochrome P450 1A2 inhibitor) & No \\ \hline Solubility & \(9.20\times 10^{-3}\) mg/mL; & \multicolumn{2}{c}{P-glycoprotein substrate} & Yes \\ \(2.34\times 10^{-5}\) mol/L & \multicolumn{2}{c}{P-glycoprotein substrate} & \\ \hline Class & Moderately soluble & Blood–Brain barrier permeant & Yes \\ \hline Log S (Ali) & \(-4.03\) & \multicolumn{2}{c}{} \\ \hline Solubility & \(3.71\times 10^{-2}\) mg/mL; & \multicolumn{2}{c}{} \\ \(9.42\times 10^{-5}\) mol/L & \multicolumn{2}{c}{} \\ \hline Class & Moderately soluble & Gastrointestinal absorption & High \\ \hline Log S (SILICOS-IT) & \(-6.15\) & \multicolumn{2}{c}{} \\ \hline Solubility & \(2.78\times 10^{-4}\) mg/mL; & \multicolumn{2}{c}{} \\ \(7.06\times 10^{-7}\) mol/L & \multicolumn{2}{c}{} \\ \hline Class & Poorly soluble & \\ \hline \hline \end{tabular}
\end{table}
Table 1: Physiochemical properties of Lumateperone.  
It was observed that in presence of Lumateperone, the binding energy of the S-protein/TIM-1 decreases during protein-protein interaction. A significant decrease of 395.75 kJ/mol (Lumateperone initially binds to the S-protein) and 517.19 kJ/mol (Lumateperone initially binds to the TIM-1 receptor) of binding energy was detected in the presence of Lumateperone during the binding of the S-protein/TIM-1 compared with their (S-protein/TIM-1) direct binding (in the absence of Lumateperone) as shown in Figure 5. The site of the interaction of the S-protein and the TIM-1 receptors before and after the docking of Lumateperone, i.e., the interaction of the S-protein and the TIM-1 receptor when Lumateperone initially docked with the TIM-1 protein and vice versa, is shown in Table 3. Thus, it can be assumed that the binding of the S-protein and the TIM-1 receptor can be hindered by Lumateperone and vice versa. Furthermore, we can conjecture that Lumateperone would definitely make it easier to repurpose/design effective treatment to prevent the virus from entering cells.