Molecular Docking Study of Novel Nitrofuran Derivatives As Urinary Tract Anti Infectives

  • Shivanand Kolageri Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109
  • Siddaling Kamble Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109
  • Viswanath S Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109
  • Meganathan G Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109
  • Khursid Alom Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109
  • Rajasekaran S Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Abstract

Modern drug design commonly uses molecular docking to understand drug-receptor interaction. For docking tests against 1YLU, an E. coli nitro-reductase, substituted furan derivatives were used in the current work. The study's primary goal is to dock the chosen nitrofuran derivatives onto the protein and compare the results to those of nitrofurantoin as a standard drug. PyRx and the discovery studio visualizer (DSV) application were used to carry out the molecular docking analysis, and E. coli nitro-reductase (1YLU) was retrieved from the protein data bank (PDB) website. All seven of the nitrofuran compounds docking scores were discovered to range between -5.9 and -8.8 Kcal/mol. Compound 2a received the highest binding score, with a score of -8.80 Kcal/mol.At the protein active site, compound 2a interacts with amino acids such as glutamic acid (GLU 165), arginine (ARG 10 & 207), serine (SER 39 & 12), glutamine (GLN 142), and lysine (LYS205).Numerous nitrofuran substituted compounds have been identified for the activity and the nitrofuran derivatives have been discovered to exhibit urinary tract anti-infective activities.


 

Keywords: Rosella flower, extract, gel, disclosing solution

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Author Biographies

Shivanand Kolageri, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Siddaling Kamble, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Viswanath S, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Meganathan G, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Khursid Alom, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Rajasekaran S, Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

Department of Pharmaceutical Chemistry, Ikon Pharmacy College, Bheemanahalli, Bidadi, Bengaluru, Karnataka, India-562109

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How to Cite
Kolageri, S., Kamble, S., S, V., G, M., Alom, K., & S, R. (2022). Molecular Docking Study of Novel Nitrofuran Derivatives As Urinary Tract Anti Infectives. Asian Journal of Pharmaceutical Research and Development, 10(5), 38-44. https://doi.org/https://doi.org/10.22270/ajprd.v10i5.1178