Research Article
Comparative DFT Study of Phytochemical Constituents of the Fruits of Cucumis trigonus Roxb. and Cucumis sativus Linn.
Table 1
Global chemical reactivity indices of phytochemical constituents of the ethanolic extract of the fruits of Cucumis trigonus Roxb.
| Serial number | Compounds | HOMO (eV) | LUMO (eV) | Energy Gap | Ionization potential (IP) (eV) | Electron affinity (EA) (eV) | Electronegativity () (eV) | Electrochemical potential () (eV) | Hardness () (eV) | Softness () (eV) | Electrophilicity () (eV) | Total energy (A.U) | Dipole moment (Debye) |
| 1 | Demeclocycline | −0.2016 | −0.0763 | 0.1253 | 0.2016 | 0.0763 | 0.1389 | −0.1389 | 0.0626 | 15.9630 | 0.1540 | −1973.77 | 3.4142 | 2 | Glycodeoxycholic acid | −0.0827 | −0.0578 | 0.0249 | 0.0827 | 0.0578 | 0.0703 | −0.0703 | 0.0125 | 80.3213 | 0.1982 | −2054.06 | 9.7149 | 3 | 3,7,12-Trihydroxycoprostanic acid | −0.2252 | −0.0118 | 0.2134 | 0.2252 | 0.0118 | 0.1185 | −0.1185 | 0.1067 | 9.3721 | 0.0658 | −1424.71 | 2.8593 | 4 | Chlortetracycline | −0.1069 | −0.0681 | 0.0388 | 0.1069 | 0.0681 | 0.0875 | −0.0875 | 0.0194 | 51.5464 | 0.1973 | −1796.74 | 4.4521 | 5 | Azafrin methyl ester | −0.2032 | −0.0606 | 0.1426 | 0.2032 | 0.0606 | 0.1319 | −0.1319 | 0.0713 | 14.0252 | 0.1220 | −1384.08 | 3.3121 | 6 | Giganteumgenin N | −0.2324 | −0.0047 | 0.2277 | 0.2324 | 0.0047 | 0.1186 | −0.1186 | 0.1139 | 8.7835 | 0.0617 | −1439.54 | 3.6557 | 7 | Phorbol 12,13-dihexanoate | −0.0718 | −0.1406 | −0.0688 | 0.0718 | 0.1406 | 0.1062 | −0.1062 | −0.0344 | −29.0698 | −0.1639 | −1837.52 | 4.6762 | 8 | Astaxanthin | −0.1916 | −0.0667 | 0.1249 | 0.1916 | 0.0667 | 0.1292 | −0.1292 | 0.0625 | 16.0128 | 0.1335 | −1845.98 | 3.1631 | 9 | Tetrahydrospirilloxanthin | −0.1801 | −0.0509 | 0.1292 | 0.1801 | 0.0509 | 0.1155 | −0.1155 | 0.0646 | 15.4799 | 0.1033 | −1779.20 | 2.5202 | 10 | Silymarin (std.) | −4.9624 | −1.6207 | 3.3417 | 4.9624 | 1.6207 | 3.2915 | −3.2916 | 1.6708 | 0.5985 | 3.2422 | −1717.58 | 8.4093 |
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