Table 1. Molecular Docking Results and Interaction Analysis for Identified putative anti-mycobacterium Inhibitors against MtbDnaE2.
| S.No | ChEMBL/ Assay IDs | Compound Name | Hydrogen Bonds | Lipophilic Interactions | Non-bonded Interactions | GOLD Fitness Score | X-Score (kcal/mol) | IC50Ref |
|---|---|---|---|---|---|---|---|---|
| C1 | CHEMBL119236 | 1-[[ethoxy(tetradecyl)phosphoryl] oxymethyl]-3-phenoxybenzene | 1; Tyr 799 | 8; Glu 361,Arg 362, Arg 403, Ile 407, Cys 409, Gly 425, Ala 428, His 602 | 29 | 84.62 | -8.86 | 862.29μM42 |
| SID 103345338 | ||||||||
| AID 38730 | ||||||||
| C2 | CHEMBL326268 | 2-(1,3-dioxoisoindol-2-yl)ethoxy-heptylphosphinic acid | 4; Cys 402, Arg 403, Asn 405, Lys 605 | 9; Asp 406, Leu 408, Arg 412, Leu 598, Ser 599, His 602, Leu 618, Ser 792, Leu 796 | 21 | 81.13 | -8 | 1.47μM42 |
| SID 104036885 | ||||||||
| AID38730 | ||||||||
| C3 | CHEMBL325149 | 1-[[ethoxy(nonyl)phosphoryl]oxymethyl]-3-phenoxybenzene | NIL | 13; Arg 403, Ile 407, Leu 408, Cys 409, Arg 412, Thr 427, Ala 428, Val 429, Leu 598, His 602, Ser 792, Ser 795, Leu 796 | 30 | 80.22 | -9.12 | 14.83μM42 |
| SID 103346167 | ||||||||
| AID 38730 | ||||||||
| C4 | CHEMBL175147 | 1-cyclopropyl-6-fluoro-7-[4-[2-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid | 7; Ile 407, Ser 599, His 602, Lys 605, Asp 606, Ser 795, Tyr 799 | 9; Cys 402, Asp 406, Gln 410, Arg 412, Ala 428, Tyr 603, Leu 618, Ser 792, Leu 796, | 38 | 79.27 | -9.7 | 6.25μg/ml43 |
| SID 103437119 | ||||||||
| AID 143439 | ||||||||
| C5 | CHEMBL332399 | 2-[[ethoxy(nonyl)phosphoryl]oxymethyl]isoindole-1,3-dione | 2; Arg 403, His 602 | 8; Asp 406, Ile 407, Leu 408, Arg 412, Leu 598, Ser 792, Leu 796, Tyr 799 | 27 | 78.93 | -8.54 | 87.09μM42 |
| SID 103345226 | ||||||||
| AID 38730 | ||||||||
| C6 | CHEMBL118269 | 2-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]isoindole-1,3-dione | 1; Tyr 799 | 11; Arg 403, Leu 408, Arg 412, Gly 425, Ala 428, Glu 457, Gln 460, Leu 598, His 602, Ala 619, Leu 796 | 31 | 77.87 | -8.52 | 40.990μM42 |
| SID 103345259 | ||||||||
| AID 38730 | ||||||||
| C7 | CHEMBL177774 | benzyl 2-(6-decylsulfanylpurin-9-yl)acetate | 2; His 602, Tyr 799 | 14; Arg 403, Asp 406, Ile 407, Leu 408, Cys 409, Arg 412, Ala 428, Val 429, Gly 594, Leu 595, Leu 598, Ser 792, Ser 795, Leu 796 | 34 | 77.74 | -8.59 | Not determined44 |
| SID 103438626 | ||||||||
| AID 143119 | ||||||||
| C8 | CHEMBL418868 | 2-(1,3-dioxoisoindol-2-yl)ethoxy-hexylphosphinic acid | 3; Arg 403, Ile 407, Lys 605 | 7; Cys 402, Asp 406, Leu 408, Arg 412, Leu 598, His 602, Leu 796 | 18 | 77.62 | -7.9 | 4.39μM42 |
| SID 103345288 | ||||||||
| AID 38730 |
ChemBL compound ID (CHEMBLID); PubChem Substance accession identifier (SID), Assay ID (AID) for the identified compounds namely C1-C8 are given.