Table 2.
Molecular docking results and Hydrogen bond interaction between receptors (InhA, EthR) and fifty ligands, along with control drugs by Autodock Vina.
| InhA (3FNG) |
EthR (3G1M) |
|||||
|---|---|---|---|---|---|---|
| Drug identifier | Binding energy (kcal/mol) | Number of hydrogen bonds | Interacting hydrogen bonds with receptor (H-bonds lowest distance (A˚) | Binding energy (kcal/mol) | Number of hydrogen bonds | Interacting hydrogen bonds with receptor (H-bonds lowest distance (A˚) |
| Control 1 | −5.50 | Four | ILE21 (1.98) SER94 SER94 SER94 |
– | – | – |
| Control 2 | – | – | – | −6.30 | Two | ASN179 (2.22) TRP145 |
| C1 | −6.20 | None | None | −5.20 | None | None |
| C2 | −6.90 | Two | TYR158(1.98) LYS165 |
−7.20 | Two | ASN179 (2.58) ASN176 |
| C3 | −6.40 | One | LEU63(2.55) | −6.70 | One | ASN176 (2.79) |
| C4 | −7.30 | One | GLY96 (2.40) | −5.20 | None | None |
| C5 | −8.10 | Two | GLY96 (2.21) GLY14 |
−5.90 | Two | TYR148 (2.12) ASN93 |
| C6 | −7.00 | One | ASP64(2.40) | −5.40 | None | None |
| C7 | −7.50 | None | None | −7.70 | None | None |
| C8 | −7.40 | Two | THR162 MET155 (2.13) |
−6.60 | Two | GLU180 (2.20) GLN125 |
| C9 | −9.20 | One | ILE194 (2.17) | −7.10 | Five | GLN125 ARG128 ARG181 (2.08) ARG181 ARG181 |
| C10 | −6.60 | One | ILE194 (2.54) | −8.60 | One | ASN176 (2.04) |
| C11 | −6.30 | Four | GLY96 (2.19) GLY96 ILE95 GLY14 |
−6.60 | Two | MET102 (2.92) MET102 |
| C12 | −6.60 | One | ILE194 (3.44) | −5.30 | One | ASN93 (2.20) |
| C13 | −7.30 | Four | VAL 65 (2.27) ASP 64 GLY14 PHE41 |
−5.70 | One | PHE184 (2.75) |
| C14 | −9.50 | Two | PHE41 (2.45) GLY14 |
−7.40 | Two | TYR148 (2.35) LEU90 |
| C15 | −8.40 | One | ASP64 (3.52) | −7.80 | Three | TYR148 (1.72) TRP103 TRP103 |
| C16 | −6.80 | Four | ASN159(2.45) ASN159 ASN159 ASN106 |
−6.20 | Four | TYR148 (2.35) ALA91 ASN93 TYR148 |
| C17 | −8.70 | Three | LYS165(2.22) ILE194 ILE95 |
−7.00 | Four | TYR148 ARG159 GLU156 LEU90 (2.44) |
| C18 | −9.30 | Eight | ILE21 ALA22 (2.16) SER94 GLY96 GLY96 GLY96 GLY14 SER94 |
−8.20 | Three | TYR148 (1.96) PRO94 PRO94 |
| C19 | −6.20 | Four | ILE21(2.08) GLY96 GLY14 SER94 |
−6.00 | Four | TYR148 (2.11) ALA91 PRO94 PRO94 |
| C20 | −8.70 | One | PHE149 (2.60) | −8.20 | One | ASN93 (2.76) |
| C21 | −8.70 | One | GLY14 (3.55) | −10.10 | Three | ASN179 (2.24) ASN176 ILE107 |
| C22 | −10.40 | One | LYS164 (2.63) | −7.50 | Three | ALA91 TRP103 GLY106 (3.06) |
| C23 | −7.20 | Four | GLY14 (3.41) SER94 SER94 GLY96 |
−6.50 | One | MET102 (3.12) |
| C24 | −6.40 | Two | GLY96 (2.14) GLY96 |
−5.90 | None | None |
| C25 | −9.80 | Three | TYR158 (1.92) LYS165 GLU219 |
−6.50 | Three | TYR148 (1.77) ALA91 THR97 |
| C26 | −9.30 | Three | GLY14 LEU63 (2.19) SER13 |
−6.70 | Three | MET102 (2.20) PRO94 ALA91 |
| C27 | −8.40 | Four | ALA22 (2.16) SER94 THR196 SER20 |
−5.90 | Two | LEU42 (2.33) ALA43 |
| C28 | −6.00 | None | None | −5.40 | Three | TYR148 ASN93 (2.12) ALA91 |
| C29 | −8.90 | Three | LYS165 ASP148 (2.24) PRO193 |
−9.70 | Two | MET102 (2.67) TRP103 |
| C30 | −6.50 | Three | ALA22 (2.24) SER94 ASP148 |
−5.70 | One | MET102 (3.78) |
| C31 | −7.90 | None | None | −7.50 | Four | GLN125 (2.22) GLN125 ARG128 GLU180 |
| C32 | −9.30 | None | None | −7.10 | None | None |
| C33 | −9.20 | Two | ASN159 MET155 (3.23) |
−8.00 | One | ARG122 (3.04) |
| C34 | −8.60 | None | None | −6.10 | Seven | TYR148 (1.97) LEU90 ASN93 PRO94 ALA151 ALA91 ALA91 |
| C35 | −8.70 | One | ALA154 (2.26) | −6.70 | Two | THR97 (2.16) PRO94 |
| C36 | −8.60 | None | None | −7.30 | None | None |
| C37 | −8.30 | Two | VAL65 (2.03) LEU63 |
−7.90 | None | None |
| C38 | −10.40 | Two | THR39 (2.78) ALA198 |
−6.10 | Two | ASN93 GLU156 (2.24) |
| C39 | −9.60 | Four | LYS165 ASP64 GLY14 (1.83) SER94 |
−6.90 | Five | TYR148 ARG159 GLU156 (2.08) MET102 PRO94 |
| C40 | −8.80 | Two | GLY14 (2.48) ILE15 |
−6.90 | Two | TYR148 (2.11) TYR148 |
| C41 | −8.30 | One | ILE194 (2.83) | −7.20 | Four | GLN125 (2.08) ARG128 ARG181 GLU190 |
| C42 | −6.70 | Three | TYR158 (2.02) LYS165 PRO193 |
−6.80 | Two | GLU190 (1.98) ARG122 |
| C43 | −8.70 | Two | ALA191 PRO156 (2.49) |
−7.80 | Three | ASN179 (2.14) ASN176 GLY106 |
| C44 | −9.20 | Two | ILE194 (2.76) GLU219 |
−4.80 | Two | GLY106 LEU90 (3.49) |
| C45 | −5.50 | Three | ILE194 ILE194 (2.05) ILE194 |
−6.10 | Six | TYR148 ALA91 LEU90 PRO94 (1.80) MET102 THR97 |
| C46 | −8.80 | One | PRO156 (2.22) | −6.80 | Four | GLN125 (2.12) ARG181 ARG181 ARG181 |
| C47 | −9.20 | One | LYS165 (2.30) | −6.10 | Three | ARG159 (2.51) LEU90 LEU87 |
| C48 | −9.30 | One | GLY14 (3.69) | −8.20 | Four | GLN125 GLU180 (2.03) ARG181 GLU180 |
| C49 | −8.60 | One | ALA22 (2.32) | −9.30 | One | GLY14 (3.69) |
| C50 | −8.30 | Five | GLY14 ILE21 ALA22 (1.92) SER94 SER94 |
−5.60 | Six | TYR148 (2.07) TYR148 ARG159 GLU156 ALA91 PRO94 |