Table 3.
Molecular interactions between the selected natural products with targets of their structurally similar chemical drugs expressed as docking energies along with their structure similarity score. The table also details the number of hydrogen bonds formed between the Natural product and the amino acid residues from the target molecule.
| Target protein | Synthetic drug and the identified NPs | Docking Energya | H-bonds | Receptor residues involved in H-bond formation |
|---|---|---|---|---|
| SARS-CoV NSP12 POLYMERASE | Remdesivir | −7.2 | 03 | ILE23, LEU126, GLY48 |
| 12,28-Oxa-8-Hydroxy-Manzamine A | −10.4 | 02 | GLY130, ALA38 | |
| Marineosin A | −7.9 | 00 | – | |
| Bis(Gorgiacerol)Amine | −7.8 | 02 | ILE23, GLY130 | |
| Methylstemofoline | −7.7 | 02 | SER128, ALA129 | |
| Chetracin B | −7.5 | 01 | PHE156 | |
| Oxyprotostemonine | −7.5 | 02 | SER128, ALA129 | |
| Stemocurtisine | −7.5 | 01 | GLY48 | |
| Munroniamide | −6.9 | 05 | VAL49, ILE131, GLY48, GLY130, LEU126 | |
| Alstolobine A | −6.8 | 03 | PHE156, ASP157, ALA154 | |
| Discorhabdin H | −6.7 | 02 | GLY48, ASP22 | |
| INFLUENZA VIRUS HEMAGGLUTININ | Arbidol | −7.1 | 01 | GLU64 |
| Phellibaumin A | −9.4 | 04 | ASP280, SER290, LYS58, ILE288 | |
| Difloxacin | −8.4 | 03 | LYS58, LEU292, PRO293 | |
| Lamellarin D | −8.4 | 02 | LYS58, CYS305 | |
| Lamellarin Gamma Acetate | −7.8 | 01 | GLU57 | |
| Hydroxy-6-Methylpyran-2-One Derivative | −7.6 | 03 | THR59, GLU57, THR59 | |
| Cyathuscavin C | −7.5 | 02 | GLU57, PRO306 | |
| Cyathusal B | −7.4 | 02 | GLU57, PRO306 | |
| Clausarin | −7.3 | 02 | GLU64, ARG85 | |
| Cyathuscavin B | −7.3 | 00 | – | |
| Pulvinatal | −7.3 | 01 | THR59 | |
| HIV-1 PROTEASE I50V ISOLATE | Lopinavir | −6.5 | 03 | GLY49, GLY51, GLY52 |
| Hexahydrodipyrrolo trione derivative | −8.4 | 03 | PRO81, ASP25, GLY48 | |
| Beauvericin | −7.2 | 01 | GLY49 | |
| Chaetocin | −7.1 | 06 | THR74, ASN88, GLN92, ASP30, ILE72, GLY73 | |
| Mollenine A | −7.1 | 00 | – | |
| Chetracin B | −6.9 | 00 | – | |
| Beauvericin H1 | −6.6 | VAL50, GLY51, THR80 | ||
| Dragonamide A | −6.3 | 02 | ASP30, VAL50 | |
| Chetracin D | −6.2 | 04 | THR74, ARG87, ASP29, GLY73 | |
| Dimethyl-3-Oxodecanamide derivative | −5.6 | 03 | VAL50, GLY51, PHE53 | |
| Symplocamide A | −4.6 | 00 | – | |
| HIV-1 PROTEASE A02 ISOLATE | Ritonavir | −7.7 | 04 | ASP29, ASP30, GLY48, GLY49 |
| Bionectin B | −8.1 | 03 | ILE50, THR82, GLY51 | |
| Luteoalbusin A | −8.0 | 04 | GLY51, GLY52, PRO81, PRO79 | |
| Bionectin A | −7.7 | 02 | THR96, ASN98 | |
| Oidioperazine A | −7.7 | 02 | ILE50, ASP25 | |
| Holstiine | −7.1 | 00 | – | |
| Chetracin B | −7.0 | 02 | ARG87, LUE97 | |
| Mollenine A | −6.9 | 00 | – | |
| Methaniminium derivative | −6.6 | 01 | PRO81 | |
| Verticillin E | −6.6 | 02 | THR74, ASN88 | |
| Chaetocin | −6.4 | 02 | ARG08, THR26 |
a
kcal/mol.