Table 2 Binding energy values of compounds N-acylhydrazone derivatives
From: Evaluation of antiplasmodial activity in silico and in vitro of N-acylhydrazone derivatives
Binding energy (kcal/mol) | |||||||||
|---|---|---|---|---|---|---|---|---|---|
Target | AH1 | AH2 | AH3 | AH4 | AH5 | AH6 | AH7 | Crystallographic ligand | Enzymatic class |
1LF3 | − 6.6 | − 6.6 | − 6.7 | 7.0 | − 8.0 | − 7.7 | − 6.2 | − 9.6 | Hydrolase |
1LYX | – 6.2 | – 5.6 | – 5.9 | – 6.3 | – 6.0 | – 7.6 | – 5.7 | − 5.6 | Isomerase |
1NHW | – 7.3 | – 7.7 | – 7.7 | – 7.5 | – 9.1 | – 8.9 | – 7.1 | − 8.3 | Oxidoreductase |
1O5X | − 5.1 | − 5.3 | − 5.5 | − 5.6 | − 6.3 | − 5.9 | − 5.1 | − 1.0 | Isomerase |
1QNG | − 5.9 | − 6.0 | − 6.0 | − 6.2 | − 8.1 | − 7.6 | − 5.8 | − 7.7 | Isomerase |
1RL4 | − 6.1 | − 6.1 | − 6.1 | − 6.3 | − 6.8 | − 6.9 | − 5.8 | − 8.0 | Hydrolase |
1TV5 | − 9.2 | − 8.3 | − 8.1 | − 8.6 | − 7.1 | − 7.9 | − 7.9 | − 9.3 | Oxidoreductase |
1U4O | − 6.2 | − 6.5 | − 7.0 | − 6.6 | − 7.4 | − 6.8 | − 6.2 | − 8.1 | Oxidoreductase |
1YWG | − 7.0 | − 7.1 | − 7.3 | − 7.3 | − 7.6 | − 7.1 | − 6.7 | − 10.7 | Oxidoreductase |
2AAW | − 6.2 | − 6.4 | − 6.2 | − 6.3 | − 7.0 | − 7.0 | − 5.7 | − 9.1 | Transferase |
2ANL | − 6.9 | − 7.2 | − 7.3 | − 6.9 | − 7.8 | − 7.4 | − 6.6 | − 9.3 | Hydrolase |
2OK8 | − 4.7 | − 4.7 | − 5.3 | − 4.9 | − 5.6 | − 5.8 | − 4.6 | − 2.0 | Oxidoreductase |
2PML | − 7.8 | − 8.1 | − 8.5 | − 8.1 | − 8.6 | − 8.6 | − 7.7 | − 6.9 | Transferase |
2Q8Z | − 7.0 | − 6.8 | − 6.9 | − 7.6 | − 5.9 | − 5.3 | − 7.3 | − 9.7 | Lyase |
2VFA | − 5.9 | − 5.9 | − 6.5 | − 5.9 | − 6.5 | − 6.6 | − 5.7 | − 1.0 | Transferase |
2VN1 | − 7.8 | − 8.0 | − 7.9 | − 7.7 | − 9.7 | − 9.2 | − 7.5 | − 14.6 | Isomerase |
2YOG | − 8.5 | − 7.7 | − 7.8 | − 8.8 | − 8.9 | − 8.5 | − 7.8 | − 8.4 | Lyase |
3AZB | − 0.2 | − 0.3 | − 0.3 | − 0.3 | − 0.3 | − 0.2 | − 0.3 | − 1.0 | Hydrolase |
3BPF | − 6.3 | − 5.9 | − 6.2 | − 5.8 | − 7.0 | − 7.4 | − 5.8 | − 6.3 | Signaling Protein |
3CLV | − 8.1 | − 8.2 | − 8.2 | − 8.0 | − 8.2 | − 8.7 | − 8.2 | − 11.7 | Hydrolase |
3FNU | − 6.7 | − 7.1 | − 7.1 | − 6.8 | − 7.9 | − 7.9 | − 6.4 | − 9.2 | Transferase |
3K7Y | − 7.5 | − 7.7 | − 7.4 | − 7.6 | − 8.5 | − 7.8 | − 7.4 | − 7.7 | Lyase |
3N3M | − 7.4 | − 6.7 | − 8.0 | − 8.7 | − 5.7 | − 6.0 | − 7.8 | − 9.6 | Transferase |
3PHC | − 9.4 | − 9.1 | − 8.6 | − 9.7 | − 8.2 | − 7.7 | − 8.8 | − 8.3 | Hydrolase |
3QS1 | − 7.5 | − 7.7 | − 7.2 | − 7.2 | − 9.0 | − 8.1 | − 6. 7 | − 10.4 | Hydrolase |
3T64 | − 7.0 | − 7.4 | − 7.4 | − 7.0 | − 8.4 | − 7.8 | − 6.6 | − 8.1 | Transferase |
4B1B | − 7.7 | − 7.4 | − 7.4 | − 7.9 | − 9.7 | − 9.1 | − 7.7 | − 12.3 | Oxidoreductase |
4C81 | − 5.6 | − 5.7 | − 5.6 | − 5.9 | − 6.9 | − 6.6 | − 5.5 | − 1.0 | Lyase |
4J56 | − 7.7 | − 7.6 | − 7.4 | − 7.9 | − 9.5 | − 9.5 | − 7.8 | − 13.0 | Oxidoreductase |
4N0Z | − 5.5 | − 5.5 | − 5.4 | − 5.3 | − 6.1 | − 5.7 | − 5.3 | − 1.0 | Oxidoreductase |
4P7S | − 5.7 | − 5.6 | − 6.0 | − 6.0 | − 6.9 | − 6.0 | − 5.4 | − 6.0 | Cytokine Inhibitor |
4QOX | − 8.0 | − 8.1 | − 7.7 | − 7.8 | − 9.3 | − 8.3 | − 7.8 | − 8.9 | Transferase |
PfATP6 | − 7.8 | − 7.4 | − 7.4 | − 7.7 | − 8.4 | − 7.4 | − 7.4 | − 7.2 | Transporter |
PfHT | − 7.3 | − 7.2 | − 7.5 | − 7.4 | − 8.4 | − 8.8 | − 7.2 | − 5.7 | Transporter |