Tautomeric Origin Of Dual Effects Of N1-Nicotinoyl-3-(4′-Hydroxy-3′-Methyl Phenyl)-5-[(Sub)Phenyl]-2-Pyrazolines on Bacterial And Viral Strains: POM Analyses as New Efficient Bioinformatics’ Platform to Predict and Optimize Bioactivity of Drugs
Publication Type
Original research
  • Taibi Ben Hadda
  • Mohamed A. Ali
  • Vijay Masand
  • Said Gharby
  • Teffaha Fergoug
  • Ismail Warad
In this study, we have amalgamated computational methodologies, viz. Petra, Osiris and Molinspiration (POM) to identify pharmacophores and antipharmacophores for antibacterial/antiviral activities of some 2-pyrazolines derivatives. Lipophilicity and the presence of tautomerism process are the major factors that govern the orientation to antibacterial and/or antiviral activity. On other hand, it was observed that these compounds have two different active sites and can inhibit both antiviral and antibacterial strains. Further, we have carried out receptor-based electrostatic analysis to confirm the electronic, steric and hydrophobic requirements for future modifications. The analyses provide substantial idea about the structural features responsible for their combined antibacterial/antiviral activity and provide guidelines for further modifications, with the aim of improving the activity and selectivity of designed drugs targeting HIV and tuberculosis microorganisms.
Medicinal Chemistry Research March 2013, Volume 22, Issue 3, pp 1438-1449
Publisher Country
Publication Type
Both (Printed and Online)