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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

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Wed, 2013-03-13 15:34 — Ismail Warad
Journal Title, Volume, Page: 
Medicinal Chemistry Research March 2013, Volume 22, Issue 3, pp 1438-1449
Year of Publication: 
2013
Link: 
http://link.springer.com/article/10.1007/s00044-012-0143-6
Authors: 
Taibi Ben Hadda
Laboratoire Chimie Matériaux, Faculté des Sciences, Mohammed First University, 60000, Oujda, Morocco
[email protected]
Mohamed A. Ali
New Drug Discovery Research, Department of Medicinal Chemistry, Sunrise University, Alwar, 301030, Rajasthan, India
Vijay Masand
Department of Chemistry, Vidya Bharati College, Amravati, 444602, Maharashtra, India
Said Gharby
Laboratoire Chimie Plantes Synthèse Organique et Bioorganique, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco
Teffaha Fergoug
Laboratoire de Chimie Physique des Biomolécules et Interfaces Biologiques, Faculté des Sciences de la Nature et de la Vie, Université de Mascara, 29000, Mascara, Algeria
Ismail Warad
Department of Chemistry, King Saud University, Riyadh, 11451, Saudi Arabia
Current Affiliation: 
Department of Chemistry, Faculty of Science, An-Najah National University, Nablus, Palestine
[email protected]
Preferred Abstract (Original): 
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.