Table 3.
DFT results for compounds showing binding affinity ≥ threshold value against Methyltransferase.
| Compound | ELUMO (kcal/mol) | EHOMO (kcal/mol) | Band energy gap (ΔE) (kcal/mol) |
|---|---|---|---|
| Comp13 | −0.274 | −0.389 | 0.114 |
| Comp17 | −0.280 | −0.395 | 0.116 |
| Comp9 | −0.262 | −0.380 | 0.118 |
| Comp14 | −0.275 | −0.395 | 0.120 |
| Comp16 | −0.266 | −0.390 | 0.124 |
| Comp2 | −0.293 | −0.418 | 0.125 |
| Comp12 | −0.303 | −0.428 | 0.125 |
| Comp18 | −0.237 | −0.369 | 0.132 |
| Comp5 | −0.242 | −0.375 | 0.133 |
| Comp15 | −0.273 | −0.417 | 0.144 |
| Comp1 | −0.302 | −0.449 | 0.148 |
| Comp10 | −0.235 | −0.386 | 0.151 |
| Comp8 | −0.281 | −0.432 | 0.151 |
| Comp11 | −0.258 | −0.409 | 0.151 |
| Comp19 | −0.256 | −0.415 | 0.159 |