Table 3.
List of phytochemicals selected for the docking studies (MW: molecular weight; cLogP: octanol–water partition coefficient; cLogS: aqueous solubility at 25° and pH = 7.5; HBA: hydrogen bond acceptor; HBD: hydrogen bond donor; TPSA (Å2): Topological polar surface area; RB: rotatable bonds).
| Molecule Name | CASID/CHEMSPIDER/CID | Class | MW | cLogP | cLogS | HBA | HBD | TPSA | RB | Druglikeness |
|---|---|---|---|---|---|---|---|---|---|---|
| Heterophylloidine | 78174–97-7 | Prenol lipids | 383.486 | 2.2205 | −3.41 | 5 | 0 | 63.68 | 2 | 2.7882 |
| Arjunolone | 82178–34-5 | Flavonoids | 284.266 | 2.6114 | −3.17 | 5 | 2 | 75.99 | 2 | 0.40331 |
| Rosicine | 95690–65-6 | Indoles and derivatives | 324.379 | 0.8137 | −3.091 | 5 | 1 | 54.1 | 2 | 2.2389 |
| Asparagamine A | 156798–15-1 | Organooxygen compounds | 385.458 | 2.1085 | −3.634 | 6 | 0 | 57.23 | 3 | 0.7051 |
| Piscrocin B | 752225–57-3 | Heteroaromatic compounds | 198.173 | −0.1119 | −1.262 | 5 | 3 | 90.9 | 2 | 0.20569 |
| 6-Acetylheteratisine | 10,246,449 | Quinolidines | 433.543 | 1.1579 | −3.186 | 7 | 1 | 85.3 | 4 | 4.6497 |
| Gummadiol | 10,308,017 | Furanoid lignans | 386.355 | 2.0507 | −3.752 | 8 | 2 | 95.84 | 2 | 0.1606 |
| Vidolicine | 28,288,759 | Indoles and derivatives | 352.433 | 1.5661 | −3.47 | 5 | 1 | 54.1 | 3 | 2.5754 |
| 19-Hydroxy-11-methoxytabersonine | 57,619,488 | Plumeran-type alkaloids | 382.458 | 1.3822 | −3.246 | 6 | 2 | 71.03 | 4 | 0.90699 |
| Boldine | 10,154 | Aporphines | 327.379 | 2.7882 | −3.129 | 5 | 2 | 62.16 | 2 | 4.6712 |
| Indoline | 10,328 | Indoles and derivatives | 119.166 | 1.3351 | −2.025 | 1 | 1 | 12.03 | 0 | 0.19917 |
| Tubotaiwine | 100,004 | Strychnos alkaloids | 324.423 | 2.3452 | −3.568 | 4 | 1 | 41.57 | 3 | 1.5804 |
| Cinchonidine | 101,744 | Cinchona alkaloids | 294.397 | 2.6804 | −3.079 | 3 | 1 | 36.36 | 3 | 0.88095 |
| Tryptoline | 107,838 | Indoles and derivatives | 172.23 | 1.2188 | −2.39 | 2 | 2 | 27.82 | 0 | 1.1795 |
| Alloyohimbine | 120,716 | Yohimbine alkaloids | 354.448 | 2.3512 | −3.065 | 5 | 2 | 65.56 | 2 | 1.5035 |
| Cuscohygrine | 1,201,543 | Alkaloids and derivatives | 224.347 | 1.2932 | −1.22 | 3 | 0 | 23.55 | 4 | 4.2839 |
| Sebiferine | 10,405,046 | Phenanthrenes and derivatives | 341.406 | 1.9462 | −2.753 | 5 | 0 | 48 | 3 | 5.7459 |
| Condylocarpine | 10,914,255 | Strychnos alkaloids | 322.407 | 2.2523 | −3.304 | 4 | 1 | 41.57 | 2 | 0.29114 |
| 19,20-Dihydroakuammicine | 11,023,792 | Alkaloids and derivatives | 324.423 | 2.3452 | −3.568 | 4 | 1 | 41.57 | 3 | 2.1615 |
| Lochnericine | 11,382,599 | Aspidospermatan-type alkaloids | 352.433 | 1.5996 | −3.538 | 5 | 1 | 54.1 | 3 | 2.3885 |
| 3-Isoajmalicine | 11,416,867 | Yohimbine alkaloids | 352.433 | 2.2674 | −3.141 | 5 | 1 | 54.56 | 2 | 2.6043 |
| Vindolidin | 11,618,751 | Plumeran-type alkaloids | 426.511 | 1.3936 | −3.098 | 7 | 1 | 79.31 | 5 | 3.2845 |
| Vincapusine | 11,646,359 | Alkaloids and derivatives | 368.432 | 2.6409 | −2.695 | 6 | 1 | 63.93 | 3 | 2.2856 |
| Epibubbialine | 11,830,997 | Azaspirodecane derivatives | 221.255 | −0.1874 | −1.424 | 4 | 1 | 49.77 | 0 | 1.6204 |
| Vindoline | 11,953,805 | Plumeran-type alkaloids | 456.537 | 1.3236 | −3.116 | 8 | 1 | 88.54 | 6 | 3.2845 |
| 1,2-Dihydrovomilenine | 11,953,964 | Ajmaline-sarpagine alkaloids | 352.433 | 1.8244 | −3.654 | 5 | 2 | 61.8 | 2 | 1.1872 |
| Pericyclivine | 11,969,544 | Macroline alkaloids | 322.407 | 2.8635 | −3.038 | 4 | 1 | 45.33 | 2 | 0.20237 |
| Lycoctonine | 11,972,492 | Prenol lipids | 467.601 | −0.1645 | −1.824 | 8 | 3 | 100.85 | 6 | 0.56009 |
| Cathanneine | 12,302,545 | Aspidospermatan-type alkaloids | 426.511 | 1.3713 | −3.408 | 7 | 0 | 68.31 | 5 | 2.5051 |
| Anahygrine | 12,306,778 | Alkaloids and derivatives | 224.347 | 1.3823 | −1.852 | 3 | 1 | 32.34 | 4 | 3.0573 |
| Tabernaemontanin | 12,309,360 | Vobasan alkaloids | 354.448 | 2.6197 | −3.678 | 5 | 1 | 62.4 | 3 | 3.1533 |
| 4-Methoxynorsecurinine | 101,091,319 | Pyrrolizidines | 233.266 | −0.0349 | −1.324 | 4 | 0 | 38.77 | 1 | 1.5563 |
| Akuammicine | 101,281,350 | Strychnos alkaloids | 322.407 | 2.2523 | −3.304 | 4 | 1 | 41.57 | 2 | 0.87991 |
| Heterophyllisine | 101,289,617 | Quinolidines | 375.507 | 1.5254 | −3.175 | 5 | 1 | 59 | 2 | 4.4531 |
| Germacranolide | 101,616,641 | Prenol lipids | 266.336 | 2.1659 | −2.371 | 4 | 2 | 66.76 | 0 | 1.5629 |
| Isoajmaline | 101,624,670 | Ajmaline-sarpagine alkaloids | 326.438 | 1.791 | −3.484 | 4 | 2 | 46.94 | 1 | 3.4513 |
| Hetidine | 101,685,340 | Prenol lipids | 357.448 | 0.8838 | −2.601 | 5 | 2 | 77.84 | 0 | 2.8009 |
| Catharosine | 101,686,461 | Plumeran-type alkaloids | 384.474 | 0.909 | −2.688 | 6 | 2 | 73.24 | 3 | 3.3742 |
| Fluorocarpamine | 101,688,177 | Carboxylic acids and derivatives | 339.414 | 1.8706 | −3.095 | 5 | 1 | 58.64 | 2 | 0.97774 |
| Ajmalicidine | 101,927,009 | Indoles and derivatives | 370.447 | 3.0403 | −3.438 | 6 | 1 | 63.93 | 2 | 2.2403 |
| Hetisinone | 101,930,090 | Prenol lipids | 327.423 | 1.0959 | −2.903 | 4 | 2 | 60.77 | 0 | 0.86256 |
| Rhazimol | 101,986,486 | Corynanthean-type alkaloids | 338.406 | 0.2205 | −2.55 | 5 | 2 | 73.13 | 2 | 2.6104 |
| 18-Hydroxy-3-epi-alpha-yohimbine | 102,004,710 | Yohimbine alkaloids | 370.447 | 1.4991 | −2.666 | 6 | 3 | 85.79 | 2 | 2.3334 |
| Sarpagine | 102,090,391 | Macroline alkaloids | 310.396 | 2.4395 | −2.632 | 4 | 3 | 59.49 | 1 | 2.0345 |
| Velbanamine | 102,399,433 | Indoles and derivatives | 298.428 | 3.3453 | −3.206 | 3 | 2 | 39.26 | 1 | 3.5116 |
| Catharosine | 2564–23-0 | Plumeran-type alkaloids | 384.474 | 0.909 | −2.688 | 6 | 2 | 73.24 | 3 | 3.3742 |