Molecular Docking of Some Monoazaphenothiazine Derivatives as Antimicrobial Agents

Abstract

Egbujor MC, Okoro UC, Okafor SN, Egwuatu PI, Amasiatu IS and Amadi UB

Purpose: This study was carried out to determine the antibacterial activities and molecular docking interactions of some aniline derivatives of monoazaphenothiazine earlier reported.

Methods: The antimicrobial activities were determined by agar well diffusion method on Bacillus SPP, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli. The 3D crystal structures of cryptogein complexed with cholesterol molecule, (PDB Code: 1LRI) and glucosamine 6-phosphate synthase (2VF5) complexed with glucosamine 6 phosphate (PDB Code: 2VF5) used for the present molecular docking studies were retrieved from the Protein Data Bank (PDB).

Results: Compound 21 was most sensitive to Staphylococcus aureus with an MIC of 0.0625 mg/ml while compound 19 was most sensitive to Bacillus spp (MIC = 0.0625 mg/ml). Compound 22 gave the highest binding affinity with 2VF5 (11.51 kcal/ mol). Compounds 21 and 23 showed significant binding affinity for 1LRI comparable to the standard drug fluconazole.

Conclusion: The aniline derivatives of monoazaphenothiazines were found to possess interesting antimicrobial activities. The in silico studies showed that the compounds had strong binding interactions with the drug receptors.

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