Reach Us +441904929220


In-Silico Identification and Molecular docking studies of Quinolone resistance determining region (QRDR) of e.coli DNA Gyrase-a with nsubstituted Piperazinyl Schiff bases of Gatifloxacin

A series of N-substituted piperazinyl Schiff bases of gatifloxacin were designed and were docked within the “Quinolone Resistance Determining Region” (QRDR) of E. coli DNA Gyrase-A (EcGyr-A) chain (QRDR-A), to evaluate the possible relationship between docking scores and their contribution to biological activity, along with the interaction with target residues. The obtained docking scores of analogues were compared with score of reference ligand gatifloxacin, under identical experimental sets. The analogue with 2-(pyridin-4-ylcarbonyl) hydrazinylidene substituents, 1h showed highest docking score (-167.66 kcal.mol-1). Compounds with substituents 2-hydroxyimino, 1b and 2-carbamothioylhydrazinylidene, 1d showed moderate docking score (-161.32 kcal.mol-1 and -158.64 kcal.mol-1 respectively) against QRDR-A. Among the eight analogues selected for docking studies, a moderate correlation was also observed between docking scores and experimental biological activity reported in our previous work. Further structural analysis of docking studies on our compounds suggests attractive starting point to find new lead compounds with potential improvements.

Author(s): Sahu Susanta Kumar, Pandeya Surendra Nath, Pathak Ashish Kumar

Abstract | PDF

Share this  Facebook  Twitter  LinkedIn  Google+
Flyer image

Abstracted/Indexed in

  • Chemical Abstracts Service (CAS)
  • Index Copernicus
  • Google Scholar
  • Genamics JournalSeek
  • China National Knowledge Infrastructure (CNKI)
  • CiteFactor
  • Scimago
  • Directory of Research Journal Indexing (DRJI)
  • WorldCat
  • Publons
  • MIAR
  • ResearchGate
  • University Grants Commission
  • Secret Search Engine Labs