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HOMO, LUMO, and band gap of the Hits and the reference compounds computed employing the DFT approach.
| Name | HOMO (eV) |
LUMO (eV) |
Band gap (eV) |
|---|---|---|---|
| Reference | −0.163 | −0.0547 | 0.108 |
| Hit 1 | −0.154 | −0.095 | 0.058 |
| Hit 2 | −0.179 | −0.1149 | 0.064 |
| Lonafarnib | −0.182 | −0.0766 | 0.105 |
