ABSTRACT

Pyrazoles are biologically important derivatives for various pharmacological activities. The study aims to evaluate the potency of designed pyrazole derivatives for theiranti-bacterial activity against the active site of bacterial DNA gyrase using autodock4.2.6. The threedimensional crystal structure of the DNA gyrase (PDB Id: 4URM) was retrieved from the RCSB Protein Data Bank (PDB), the amino acid residues interacting with co-crystallized ligand were used as active site. The compounds 1c and 3c with respective binding energy of - 9.12kcal/mol (Ki 948.07nM) and 8.12 kcal/mol (Ki 706.03nM) were ranked top as bacterial DNA gyrase inhibitors. The interacting amino acid residues were visualized using Discovery Studio 3.5 to elucidate the 2-dimensional and 3-dimensional interactions. The study was validated by i) re-docking the designed ligands with DNA gyrase ii) docking decoy ligands to DNA gyrase. The ligands that showed low binding energy were further predicted for and pharmacokinetic properties and Lipinski’s rule of 5 and the results are tabulated and discussed. Keywords: Molecular Docking, Validation, Pharmacokinetic Prediction Pyrazole Derivatives, Dna Gyrase
Publication date: 01/07/2022

https://ijbpas.com/pdf/2022/July/MS_IJBPAS_2022_6251.pdf

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https://doi.org/10.31032/IJBPAS/2022/11.7.6251