# Identification of Some Glutamic Acid Derivatives with Biological Potential by Computational Methods
## 2 Results and Discussion
### Characterisation of the \"Lead\" Compounds
\begin{table}
\begin{tabular}{c c c c c c c} \hline \hline \multirow{2}{*}{**No.**} & \multirow{2}{*}{**ID Code**} & \multicolumn{4}{c}{**Mechanism of Action**} & \multicolumn{2}{c}{**Toxic Effects**} \\ \cline{2-7}  & & **Pa** & **Pi** & **Activity** & **Pa** & **Pi** & **Activity** \\ \hline \multirow{4}{*}{1} & \multirow{4}{*}{1 Aa7} & 0.965 & 0.001 & Argin 2-monooxygenase & \multirow{4}{*}{0.982} & 0.004 & Respiratory toxicity \\  & & 0.962 & 0.002 & Protein-disulphide reductase & \multirow{4}{*}{0.952} & 0.004 & Euphoria \\  & & 0.961 & 0.002 & Methylenetetrahydrofolate & \multirow{4}{*}{0.904} & \multirow{4}{*}{0.008} & \multirow{4}{*}{Weakness} \\  & & 0.952 & 0.001 & Levanase inhibitor & \multirow{4}{*}{0.892} & 0.007 & Pure red cellplasia \\  & & 0.951 & 0.002 & Acylcarnitinehe hydrolase & \multirow{4}{*}{0.885} & 0.007 & Muscle weakness \\  & & & & inhibitor & & \\ \hline \multirow{4}{*}{2} & \multirow{4}{*}{1 Aa8} & 0.969 & 0.001 & Protein-disulphide reductase & \multirow{4}{*}{0.976} & \multirow{4}{*}{0.005} & Toxic, respiratory failure \\  & & 0.961 & 0.002 & Methylenetetrahydrofolate & \multirow{4}{*}{0.932} & \multirow{4}{*}{0.005} & Euphoria \\  & & 0.956 & 0.001 & Argin 2-monooxygenase & \multirow{4}{*}{0.900} & \multirow{4}{*}{0.004} & \multirow{4}{*}{Apnoea} \\  & & 0.953 & 0.001 & Levanase inhibitor & \multirow{4}{*}{0.900} & \multirow{4}{*}{0.008} & \multirow{4}{*}{Weakness} \\  & & 0.949 & 0.001 & Aspartate kinase inhibitor & \multirow{4}{*}{0.871} & \multirow{4}{*}{0.009} & \multirow{4}{*}{Neurotoxic} \\ \hline \multirow{4}{*}{3} & \multirow{4}{*}{2 Ba2} & 0.956 & 0.001 & Methylamine-glutamate & \multirow{4}{*}{0.925} & \multirow{4}{*}{0.006} & \multirow{4}{*}{Euphoria} \\  & & 0.952 & 0.002 & Acylcarnitinehe hydrolase & \multirow{4}{*}{0.919} & \multirow{4}{*}{0.015} & Toxic, respiratory failure \\  & & 0.952 & 0.002 & inhibitor & \multirow{4}{*}{0.870} & \multirow{4}{*}{0.011} & Pure red cellplasia \\  & & 0.955 & 0.003 & NADPH peroxidase inhibitor & \multirow{4}{*}{0.860} & \multirow{4}{*}{0.003} & Skin irritation, \\  & & 0.906 & 0.004 & Anaphylotoxin receptor & \multirow{4}{*}{0.851} & \multirow{4}{*}{0.019} & \multirow{4}{*}{Shivering} \\  & & 0.906 & 0.006 & Methylenetetrahydrofolate & \multirow{4}{*}{0.888} & \multirow{4}{*}{0.003} & \multirow{4}{*}{Shivering} \\  & & 0.945 & 0.002 & Acylcarnitinehe hydrolase & \multirow{4}{*}{0.958} & \multirow{4}{*}{0.009} & Toxic, respiratory failure \\  & & 0.941 & 0.001 & Methylamine-glutamate & \multirow{4}{*}{0.935} & \multirow{4}{*}{0.005} & \multirow{4}{*}{Euphoria} \\  & & 0.920 & 0.002 & Dimethylarginineinase inhibitor & \multirow{4}{*}{0.920} & \multirow{4}{*}{0.004} & Pure red cellplasia \\  & & 0.909 & 0.002 & Aminoacyylase inhibitor & \multirow{4}{*}{0.901} & \multirow{4}{*}{0.006} & \multirow{4}{*}{Shivering} \\  & & 0.905 & 0.004 & Gluconate 2-dehydrogenase & \multirow{4}{*}{0.888} & \multirow{4}{*}{0.003} & \multirow{4}{*}{Skin irritation, \\  & & 0.946 & 0.002 & Acylcarnitinehe hydrolase & \multirow{4}{*}{0.962} & \multirow{4}{*}{0.009} & Toxic, respiratory failure \\  & & 0.943 & 0.001 & Methylamine-glutamate & \multirow{4}{*}{0.954} & \multirow{4}{*}{0.004} & Euphoria \\
5 & 2 Ba6 & 0.900 & 0.001 & Flavin-containing & \multirow{4}{*}{0.918} & \multirow{4}{*}{0.002} & Skin irritation, \\  & & 0.889 & 0.007 & monooxygenase & inhibitor & \multirow{4}{*}{0.907} & \multirow{4}{*}{Pure red cellplasia} \\  & & 0.884 & 0.003 & Dimethylarginineinase inhibitor & \multirow{4}{*}{0.876} & \multirow{4}{*}{0.006} & \multirow{4}{*}{Pure red cellplasia} \\  & & 0.866 & 0.003 & & & \\  & & 0.853 & 0.005 & & & \\  & & 0.885 & 0.005 & & & \\  & & 0.800 & 0.009 & & & \\  & & 0.803 & 0.018 & & & \\  & & 0.793 & 0.013 & & & \\ \hline \hline \end{tabular}
\end{table} 
Table 9: Mechanisms of action and adverse/toxic effects (Pa \(>\) Pi) [137]. The molecular dynamics simulation study was carried out using the UCSF Chimera 1.15 software [144; 145].