Table 8 Docking analysis of selected phytocompounds against with the antimicrobial target proteins of S. aureus DNA gyrase B (GyrB) and E. coli dihydrofolate reductase (DHFR).
S. aureus | E. coli | ||||||
|---|---|---|---|---|---|---|---|
Hits | Phytocompounds | Exhaustive score (kcal/mol) | Conventional H-bonds and Carbon hydrogen bonds | Other interactions | Exhaustive score (kcal/mol) | Conventional H-bonds and Carbon hydrogen bonds | Other interactions |
1 | 2-BUTENOIC ACID, 4-OXO- | −3.82 | Asp53, Arg198 | VD: His46, Trp49, Glu50, Lys163, Leu202 | −4.38 | His45, Thr46, Gly96 | VD: Gly43, Arg44, Gly95, Arg98, Val99 |
2 | 2(5 H)-FURANONE, 5-HYDROXY- | − 3.72 | Arg198 | VD: Trp49, Lys163, Leu202 | −4.28 | His45, Thr46, Asn18 | VD: Gly43, Arg44, Gly96, Gly97; Alkyl bond: Arg98, Val99 |
3 | 2-PENTENOIC ACID | −4.18 | Asp53, Arg198 | VD: trp49, Glu50, Lys163, Leu202 | −4.81 | Arg44, Leu62 | VD: Gly43, Thr46, Ser63, Gly96, Arg98; Alkyl bond: His45, Val99 |
4 | 2-BUTENOIC ACID, 2-METHYL- | −4.15 | Asp53, Arg193 | VD: Trp49, Glu50, Lys163 | −5.01 | Glu101 | VD: Arg12, Gly97, Arg98, Tyr100, His124, Phe125; Alkyl bond: Pro126 |
5 | 2-BUTENOIC ACID, 2-METHYL-, (Z)- | −3.75 | Asp53, Arg198 | VD: Lys163, Leu202; Alkyl bond: His46, Trp49 | −4.94 | Arg98, Thr123 | VD: Arg12, Gly97, Tyr100, His124, Phe125, Pro126, Asp127; Alkyl bond: Glu101 |
6 | 1-METHYLCYCLO PROPANE CARBOXYLIC ACID | −3.69 | Asp53, Arg198 | VD: Lys163, Leu202; Alkyl bond: Trp49 | −4.75 | Glu101 | VD: Gly97, Arg98, Tyr100, Thr123, His124; Alkyl bond: Pro126 |
7 | 1,2-CYCLO BUTANE DICARBONITRILE, TRANS- | −4.4 | His46, Arg198 | VD: Arg42, Lys163, Leu202; Alkyl bond: Trp49 | −6.77 | His45, Thr46, Asn18 | VD: Gly43, Arg44, Gly96, Gly97; Alkyl bond: Arg98, Val99 |
8 | 2(5 H)-FURANONE, 3-CHLORO-5-((DIMETHYLAMINO)METHYL)−4,5-DIMETHYL- | −5.21 | Glu164 | VD: Asp53, Leu162; Alkyl bond: Leu60, Lys163 | −8.38 | His45 | VD: Gly43, Ser63, Ser64, Gly96, Gly97, Gln102; Alkyl bond: Arg44, Leu62, Arg98, Val99 |
9 | PIPERAZINE, 1-METHYL- | −6.85 | Glu50 | VD: Asp53, Asn54, Asp57 | −4.94 | Thr46 | VD: Gly43, Arg44, His45, Gly96, Gly97, Arg98, Val99 |
10 | 3-PIPERIDINOL, 1,4-DIMETHYL-, TRANS- | −5.25 | Asp53 | VD: Glu50, Asn54; Alkyl bond: Lys163 | −6.55 | Thr46 | VD: Gly43, Arg44, Trp47, Gly96, Gly97, Thr123; Alkyl bond: His45, Arg98, Val99 |
11 | N-(2,2-DICHLORO-1-HYDROXY-ETHYL)−2,2-DIMETHYL-PROPIONAMIDE | −4.39 | Asp53, Lys163, Arg198 | VD: Trp49, Glu164, Leu205; Alkyl bond: Ile56, Leu202 | −8.75 | Asn18, His45, Thr46 | VD: Gly15, Gly43, Arg44, Ser49, Gly96, Gly97, Thr123; Alkyl bond: Arg98, Val99 |
Reference 1 | 2,5-DIMETHYLBENZENE-1,4-DIYL) DIMETHANEDIYL BIS (N-CARBAMIMIDOYLCARBAMIMIDOTHIOATE | −13.27 | Thr46, Leu62, Ile94, Gly96, Tyr100 | VD: Ala6, Ile14, Gly15, Asn18, Met20, Gly43, His 45, Ser49, Ser63, Gly95, Gly97, Val99 Gln102, Thr123; Alkyl bond: Arg98, Val99 | - | - | - |
Reference 2 | 4-BROMO 5-METHYL-N-(1-(3-NITROPYRIDIN-2-YL) PIPERIDIN-4-YL)−1 H-PYRROLE-2-CARBOXAMIDE | - | - | - | −6.3 | Tyr141, Lys163, Arg198, Glu50 | VD: Trp49, His150, Phe160, Val165, Leu202, Leu205; Alkyl bond: His46 |
