Document Type : Original Research Article


Computational and Organic Chemistry group, Department of Science Laboratory Technology, The Oke-Ogun Polytechnic Saki, P.M.B 021, Saki, Oyo State, Nigeria


Inhibitory activities of five derivatives of 1,2,3-triazole and isoxazole-linked pyrazole hybrids (A,B,C,D and D) were investigated on two bacteria cell lines E.coli (5R1R) and S.aureous (2XCT) to predict their potency and their use as antibacterial agents. Spartan’14 was used to optimized the compounds via Density functional theory to calculate the molecular descriptors of the studied ligands and a standard drug (Amoxicillin). All the ligands obey Lipinski rule except ligand E with higher molecular weight greater than 500g/mol. The band gap which explained the stability of the ligand-protein complex formed were observed to be lower than the standard with outstanding lower band gap from Ligand B and E, hence this two ligand is expected to have higher stability as compared to other ligands and the standard drug. The predicted affinities via docking studies for E.coli were -7.3kcal/mol, -8.5kcal/mol, -7.5kcal/mol, -7.9kcal/mol, -8.9 kcal/mol and S.aureous were -6.9kcal/mol, -7.8kcal/mol, -7.0kcal/mol, -7.5kcal/mol. -7.3kcal/mol for Ligand A, B, C, D and E respectively. Also a standard drug (Amoxicillin) was also subjected to docking studies with the two receptor. However, the two ligands gave better inhibition at the active site of the two protein as compared to the standard drug with higher affinities from Ligand B, D and E. In addition, ADMET properties of the ligands displayed that all the ligands could be better absorbed from the intestinal tract when administered orally with no toxicity and they are not easily undergo biodegradation. Therefore, the ligands are good drug candidate which could be considered for clinical trials.

Graphical Abstract

Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory


Main Subjects

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