Table 1 The profiling of density functional theory (DFT) with eleven conventional anti-cancer drugs and Nordeoxyharringtonine
No | Anti-cancer drugs and Nordeoxyharringtonine | LUMO | HOMO | EGAP (eV) | ɳ (eV) | S (eV) | χ (eV) |
|---|---|---|---|---|---|---|---|
1 | Aromendrane (*) | 0.07927 | − 0.24213 | − 0.32140 | 0.16070 | 6.22278 | − 0.16070 |
2 | Anastrozole (*) | − 0.03977 | − 0.26822 | − 0.22845 | 0.11423 | 8.75465 | − 0.11423 |
3 | Cytarabine (*) | − 0.02924 | − 0.22639 | − 0.19715 | 0.09858 | 10.14456 | − 0.09858 |
4 | Nordeoxyharringtonine | − 0.01390 | − 0.19621 | − 0.18231 | 0.09116 | 10.97033 | − 0.09116 |
5 | Altretamine (*) | − 0.02441 | − 0.20323 | − 0.17882 | 0.08941 | 11.18443 | − 0.08941 |
6 | Coronaridine (*) | − 0.01691 | − 0.18728 | − 0.17037 | 0.08519 | 11.73916 | − 0.08519 |
7 | Vinblastine (*) | − 0.02317 | − 0.16658 | − 0.14341 | 0.07171 | 13.94603 | − 0.07171 |
8 | Imatinib (*) | − 0.05644 | − 0.20030 | − 0.14386 | 0.07193 | 13.90241 | − 0.07193 |
9 | Vactosertib (*) | − 0.06249 | − 0.20357 | − 0.14108 | 0.07054 | 14.17635 | − 0.07054 |
10 | Camptothecin (*) | − 0.08968 | − 0.22492 | − 0.13524 | 0.06762 | 14.78852 | − 0.06762 |
11 | Acalabrutinib (*) | − 0.06068 | − 0.19402 | − 0.13334 | 0.06667 | 14.99925 | − 0.06667 |
12 | Vincristine (*) | − 0.04618 | − 0.17294 | − 0.12676 | 0.06338 | 15.77785 | − 0.06338 |