# Prioritization of Drugs for Fungal Keratitis Eye Infections: An In-Silico Analysis
## 2 Result and Discussion
### Docking Interactions of Anti-Fungal Agents against Aspergillus Flavus  
Theoretically, all eight anti-fungal agents exhibited better binding efficiency with the modeled structure of RNAP from _A. flavus_ (Table 3). The binding interactions supported by the formation of Hbond and the non-bonded interactions between the anti-fungal compounds and the predicted binding sites of RNAP are given in table along with their binding energies. \begin{table}
\begin{tabular}{c c c c c c c} \hline
**5281099** & **456201** & **71616** & **55283** & **4189** & **3365** & **3198** & **2812** \\ \hline - & - & - & \#Ala76 & - & - & - & - \\ \hline - & - & - & \#His77 & - & - & - & - \\ \hline \#Val79 & - & \#Val79 & \#Val79 & - & - & - & \#Val79 \\ \hline - & - & - & \#Asn80 & - & - & - & - \\ \hline - & - & - & \#Thr81 & - & - & - & - \\ \hline Gln83* & - & \#Gln83* & - & - & - & \#Gln83 & Gln83* \\ \hline - & \#Arg87* & \#Arg87* & \#Arg87* & \#Arg87* & - & \#Arg87* & - \\ \hline - & \#Asn80 & & - & - & - & - & - \\ \hline \#Leu97 & - & \#Leu97 & - & - & - & - & \#Leu97 \\ \hline \#Arg99* & - & \#Arg99 & - & - & \#Arg99* & - & \#Arg99* \\ \hline - & - & - & - & - & \#Asp100* & - & - \\ \hline \#Ile101 & - & - & - & - & \#Ile101* & - & \#Ile101 \\ \hline - & - & - & - & - & \#Arg102* & - & - \\ \hline - & - & - & - & - & Glu103* & - & - \\ \hline - & \#Ile122 & \#Ile122 & \#Ile122* & \#Ile122 & - & \#Ile122* & - \\ \hline - & \#Asp123 & - & \#Asp123* & \#Asp123 & - & \#Asp123* & - \\ \hline - & \#Asn124* & Asn124* & - & \#Asn124* & - & - & - \\ \hline - & \#Asp125 & - & - & - & - & - & - \\ \hline Glu182* & - & - & - & - & - & - & Glu182* \\ \hline - & - & - & - & - & \#Glu184 & - & - \\ \hline \end{tabular}
\end{table} 
Table 3: Docking interactions of the anti-fungal agents within the binding pocket of the modeled RNAP from _Aspergillus flavus_. It is observed that Itraconazole (CID_55283) exhibited the best binding interactions with a binding energy of \(-\)22.0427 kJ/mol, followed by Ketoconazole (\(-\)20.2194 kJ/mol) and Natamycin (\(-\)18.8855 kJ/mol), and lastly, by the RNA from _A. flavus_ (Figure 4a-c). The Itraconazole interaction is favored by the formation of Hbond with Arg87, Ile122, and Asp123, and hydrophobic interactions with Ala76, His77, Val79, Asn80, Thr81, Arg87, Ile122, Asp123, and His231. Whereas, the lowest dock score of \(-\)10.3426 kJ/mol is exhibited by Clotrimazole (2812) through the formation of Hbonds with Gln83, Arg99, Glu182, and non-bonded interactions with Val79, Leu97, Arg99, Ile 101, Thr185, Ile 186, Met187, and Gly226. In the binding pocket of the modeled RNAP from _A. flavus_, the amino acids Arg87 and Ile122 were observed to play a vital role in establishing the Hbond and hydrophobic interactions with the compounds. The differences observed in the binding energies of the anti-fungal agents could significantly imply their in-vitro and in-vivo inhibition strategies. \begin{table}
\begin{tabular}{c c c c c c c} \hline
**5281099** & **456201** & **71616** & **55283** & **4189** & **3365** & **3198** & **2812** \\ \hline \#Thr185 & - & \#Thr185 & - & - & \#Thr185 & - & \#Thr185 \\ \hline \#Ile186 & - & \#Ile186 & - & - & - & \#Ile186 & \#Ile186 \\ \hline \#Met187 & - & - & - & - & - & - & \#Met187 \\ \hline \#Gly226 & - & - & - & - & - & - & \#Gly226 \\ \hline - & \#Thr228\({}^{*}\) & - & - & \#Thr228 & - & - & - \\ \hline - & \#Trp229 & - & - & \#Trp229 & - & - & - \\ \hline - & \#Thr230 & - & - & \#Thr230 & - & - & - \\ \hline - & - & \#His231 & \#His231 & \#His231 & - & \#His231 & - \\ \hline \(-\)18.8855 & \(-\)20.2194 & \(-\)14.1059 & \(-\)22.0427 & \(-\)12.4553 & \(-\)13.1749 & \(-\)10.8053 & \(-\)10.3426 \\ \hline \end{tabular} \({}^{*}\) Residues involved in H-bond interactions; \(\#\) Residues involved in H-bond and non-bonded interactions. \(\#\) Residues involved in non-bonded interactions. Binding energies (kJ/mol) are provided in the last row.  
\end{table} 
Table 3: _Cont._Figure 4: The docking complex and interactions of the best docked compounds with RNAP from _A. flavus_.