In Silico Determination of Binding Free Energy and Bonding Interactions between Monosubstituted Cefovecin and Pseudomonas Aeruginosa LipaseJournal: International Journal of Advanced engineering, Management and Science (Vol.3, No. 3)
Publication Date: 2017-03-08
Authors : O.V.Ikpeazu; K.K. Igwe; I. E. Otuokere;
Page : 233-237
Keywords : Binding energy; cefovecin; docking; Pseudomonas aeruginosa lipase; scoring function;
7-([(2Z)- 2-(2-amino- 1,3-thiazol- 4-yl)- 2-methoxyiminoacetyl]amino)- 8-oxo- 3[(2S)-oxolan- 2-yl]- 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (cefovecin) is an antibiotic of the cephalosporin class . In silico binding free energy of six analogous structurally diverse cefovecin with Pseudomonas aeruginosa lipase were determined using Patchdock and Firedock softwares. The bonding interactions were also studied. The binding energy of cefovecin was -44.30 kcal/mol. The free binding energies of COOH, COCH3, CH3, NO2, CF3 and NH2 analogues were -44.30, -43.55, -39.49, -43.40, -30.25 and -44.18 Kcal/mol respectively. All the monosubstituted analogues showed lower negative values than the non substituted cefovecin. These lower negative values indicate that that the reactions are feasible. Their inhibition is lower compared to cefovecin against Pseudomonas aeruginosa lipase. The modes of bonding of six analogous structurally diverse cefovecin with Pseudomonas aeruginosa lipase were attributed to hydrogen bonding and steric interaction.
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