Table 1.
Binding affinity score between receptors (InhA, EthR) and fifty ligands, along with control drugs.
| Drug Identifier | Drug Name | Binding Affinity (kcal/mol) |
|
|---|---|---|---|
| InhA (3fng) | EthR (3g1m) | ||
| Control 1 | Isoniazid (INH) | −5.50 | – |
| Control 2 | Ethionamide (ETH) | – | −6.20 |
| C1 | 1,2-Benzisothiazol-3(2H)-one | −7.55 | −7.52 |
| C2 | Tetrathiafulvalene | −8.10 | −6.68 |
| C3 | 5-Chloroindoline | −7.79 | −8.49 |
| C4 | N-Tert-butyl-2-phenylacetamide | −7.82 | −7.35 |
| C5 | 5-Oxo-2,3,5,9b-tetrahydro-thiazolo[2,3-a]isoindole-3-carboxylic acid | −6.48 | −6.54 |
| C6 | Bis(4-hydroxyphenyl)disulfide | −7.57 | −7.18 |
| C7 | 5-(4-Methoxyphenyl)-2H-tetrazole | −7.83 | −8.51 |
| C8 | 7-Bromo-6-hydroxy-2,3-dihydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one | −9.19 | −7.43 |
| C9 | 4-Benzoylphthalic acid | −8.62 | −6.80 |
| C10 | 1,1′-Ethanediyl-bis-cyclopentanol | −8.06 | −7.00 |
| C11 | 3-(3-Chlorophenyl)-1,1-diethylurea | −8.78 | −7.67 |
| C12 | (3,4-Dimethoxy-benzyl)-thiazol-2-yl-amine | −8.52 | −7.13 |
| C13 | 3-(Diisopropyl-phosphinoyl)-benzoic acid | −6.38 | −6.33 |
| C14 | N-[2-(4-Fluoro-benzoyl)-benzofuran-3-yl]-acetamide | −9.22 | −8.03 |
| C15 | 1-Adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone | −8.64 | −8.13 |
| C16 | N-(Furan-2-ylmethyl)-4-phenacylthieno[3,2-b]pyrrole-5-carboxamide | −9.09 | −8.25 |
| C17 | Carbenicillin | −6.90 | −6.31 |
| C18 | N-[1-(Furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide | −8.72 | −7.54 |
| C19 | 4,6-Bis(propan-2-ylamino)-1,3,5-triazine-2-carboxamide | −6.58 | −6.25 |
| C20 | 3-Phenyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide | −7.28 | −7.09 |
| C21 | 3-Methyl-benzofuran-2-carboxylic acid pyridin-4-ylamide | −9.16 | −8.17 |
| C22 | 3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide | −9.62 | −8.51 |
| C23 | 2-(Piperazin-1-yl)-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine | −8.14 | −6.87 |
| C24 | 2-[2-(4-Methoxy-phenyl)-thiophen-3-yl]-propionic acid | −8.84 | −6.88 |
| C25 | 1-Phenylmethanesulfonyl-piperidine-3-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide | −7.10 | −7.59 |
| C26 | 4-Cyclohexylaminomethyl-1H-quinolin-2-one | −8.15 | −7.50 |
| C27 | (Naphthalen-1-ylcarbamoylmethylsulfanyl)-acetic acid | −8.22 | −6.87 |
| C28 | 2-Propylamino-nicotinamide | −7.30 | −6.73 |
| C29 | 5-(4-Ethyl-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole | −8.56 | −6.88 |
| C30 | Methyl 2-[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-ylthio]acetate | −7.85 | −7.02 |
| C31 | Oxostephanine | −9.42 | −7.73 |
| C32 | Ergosterol peroxide | −7.95 | −7.58 |
| C33 | Sanguinarine | −9.46 | −8.97 |
| C34 | Micromeline | −9.33 | −6.87 |
| C35 | Oleanolic acid | −6.79 | −7.21 |
| C36 | Ursolic acid | −7.48 | −7.83 |
| C37 | Plumbagin | −7.90 | −7.56 |
| C38 | Maritinone | −8.43 | −7.27 |
| C39 | Rutin | −7.71 | −7.18 |
| C40 | Aloe emodin | −8.29 | −7.08 |
| C41 | Epigallocatechin | −9.06 | −6.63 |
| C42 | Umckalin | −8.61 | −7.13 |
| C43 | Butein | −8.40 | −6.69 |
| C44 | Luteolin | −9.15 | −6.69 |
| C45 | 2-Hydroxy-4-methoxybenzaldehyde | −7.63 | −6.41 |
| C46 | Isoliquiritigenin | −8.34 | −6.78 |
| C47 | Piperine | −9.18 | −8.41 |
| C48 | Tiliacorinine | −8.33 | −7.66 |
| C49 | Isobavachalcone | −9.36 | −7.04 |
| C50 | Turgorin | −6.49 | −6.86 |