Molecular Docking: An Important Computational Tool in Virtual Screening of Some Imidazole Phenanthroline Derivatives
Abstract
Purpose: To evaluate the antimicrobial potential of few newly synthesized imidazole phenanthroline derivatives using molecular docking simulation approach.
Method: The novel 1H-imidazo [4,5-f] [1,10] phenanthroline compounds developed from the commercially available 1,10-phenanthroline (starting compound) via a series of reactions, were subjected to the molecular docking studies. Using the software program Autodock Vina, all compounds were positioned in the active location of the target enzyme DNA gyrase (receptor) B subunit. The software generates different conformations and calculates a docking score.
Results: The binding interactions and properties of four synthetic compounds (4a–4d) with DNA gyrase were assessed. Compound 4d has the highest docking score of all (-5.286), indicating that it binds to the target DNA gyrase more efficiently than the others. With the most favourable free energy (-55.46), compound 4c appears to have a robust contact with the receptor. Compound 4b (-15.99) makes a significant positive contribution, indicating strong electrostatic interactions. The maximum positive value (6.15), displayed by compound 4a, suggests that whereas covalent contacts may have advantages, they also put more pressure on binding. Compound 4c appears to have strong hydrophobic interactions since it has the largest negative lipophilic contribution (-16.50). Strong van der Waals contributions are seen in compound 4c (-45.03). Compound 4c is structurally favourable for binding since it has the lowest strain energy (3.46).
Conclusion: The synthesized compounds were found to possess good antimicrobial action in the inhibition of enzyme DNA gyrase, which are essential for the survival of the microorganisms.
Keywords: 1,10-phenanthroline, 1H-imidazo [4,5-f] [1,10] phenanthroline, molecular docking, DNA gyrase.
Keywords:
1,10-phenanthroline, 1H-imidazo [4,5-f] [1,10] phenanthroline, phenanthroline, molecular docking, DNA gyraseDOI
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