# 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
**No.** & **ID Code** & **Target** & **Common Name** & **Uniprot ID** & **Target Class** & **Probability** \\ \hline
1 & 1 Aa7 & Kynureinase & KYNU & Q16719 & Enzyme & 0.141787 \\ \hline
2 & \multirow{4}{*}{1 Aa8} & Aminopeptidase A & ENPEP & Q07075 & Protease & 0.125076 \\  & & Kynureine & KMO & O15229 & Oxidoreductase & 0.125076 \\  & & Glutamate receptor & GRIA1 & P42261 & Ligand-gated ion & 0.125076 \\  & & ionotropic, AMPA 1 & GRM3 & Q14832 & Family C G & 0.150098 \\ \hline
3 & \multirow{4}{*}{2 Ba2} & Metabotropic & GRM6 & O15303 & Family C G & 0.150098 \\  & & glutamate receptor 6 & GRM2 & Q14416 & Foreign-coupled receptor & 0.150098 \\  & & Metabotropic & GRM2 & Q14416 & Foreign-coupled receptor & 0.150098 \\  & & glutamate receptor 2 & GRIK1 & P39086 & Ligand-gated ion & 0.031227 \\ \hline
4 & \multirow{4}{*}{2 Ba5} & Glutamate receptor & GRIA1 & P42261 & Ligand-gated ion & 0.031227 \\  & & diontropic AMPA 1 & GRIA1 & P42261 & Ligand-gated ion & 0.031227 \\  & & Adenosine A3 & ADORA3 & P0 DMS8 & Family A G & 0.031227 \\  & & receptor & ADORA3 & P0 DMS8 & protein-coupled receptor & 0.031227 \\ \hline
5 & \multirow{4}{*}{2 Ba6} & Glutamate receptor & GRIK1 & P39086 & Ligand-gated ion & 0.08057 \\  & & diontropic kainate 1 & GRIA1 & P42261 & Ligand-gated ion & 0.08057 \\ \cline{1-1}  & & Adenosine A3 & ADORA3 & P0 DMS8 & Family A G & 0.08057 \\ \cline{1-1}  & & & 3-monooxygenase & KMO & O15229 & Oxidoreductase & 0.04147 \\ \cline{1-1}  & & Kynureinase & KYNU & Q16719 & Enzyme & 0.04147 \\ \hline
7 & \multirow{4}{*}{3 Aa5} & Caspase-3 & CASP3 & P42574 & Protease & 0.031227 \\ \cline{1-1}  & & Lysine-specific & KDM2A & Q9Y2K7 & Eraser & 0.031227 \\ \cline{1-1}  & & Histone lysine & PHF8 & Q9 UPP1 & Eraser & 0.031227 \\ \cline{1-1} \cline{2-11}  & & & & & & \\ \end{tabular}
\end{table} 
Table 7: Bioactivity assessed using the SWISSTarget predictor (most probable molecular targets and their identification data) [133]. Regarding the interpretation of the results from Table 6, a larger score value correlates with a higher probability for the particular molecule to be active. More explicitly, if the bioactivity score is more than 0.0, the compound is considered active; if the score is between \(-0.5\) and 0.0, it exhibits moderate activity; if the bioactivity score is less than \(-0.5\), then it is inactive [134]. The anticarcinogenic effect of the nine compounds was assessed using CLC-Pred software [135], predicting the most probable cell lines for which compounds exhibit cytotoxicity (Table 8). Possible mechanisms of action and adverse/toxic effects, lethal doses (LD50) in acute toxicity determined in rodents (intraperitoneal, intravenous, oral, and subcutaneous administration), and the classification of chemical compounds according to the OECD Project were also determined by in silico methods (Tables 9-11) [135; 136; 137; 138]. Based on the results of the bioactivity assessment by [PERSON] [134] (Table 6), molecular dynamics and docking studies were performed on compound 4 Db6 and the bacterial GS enzyme from _Salmonella typhimurium_ (Figure S1; Supplementary Materials) [43; 66; 139; 140; 141]. The Protein Data Bank (PDB) code for GS is 1 lgr [142; 143].