Sci. Adv. Today 2 (2016) 25239  
  Research Article  
   
   
         
Synthesis, spectroscopic investigations, quantum chemical studies, molecular docking and antiviral activity of 5-chloro-N-(2-chlorophenyl)pyrazine-2-carboxamide  
  S. H. Rosline Sebastiana,b, Monirah A. Al-Alshaikhc, Ali A. El-Emamd, Sheena Mary Ye, C. Yohannan Panickere, P. J. Jojoe, Jan Zitkof, Martin Dolesalf  
     
a Department of Physics, Karpagam University, Eachanari, Coimbatore, Tamilnadu, India
b Christhu Jyothi Public School, Rajakkad, Idukki, Kerala, India
c Department of Chemistry, College of Sciences, King Saud University, Riyadh 11451, Saudi Arabia
d Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
e Department of Physics, Fatima Mata National College, Kollam, Kerala, India
f Faculty of Pharmacy in Hradec Kralove, Charles University in Prague, Heyrovskeho 1203, Hradec Kralove 500 05, Czech Republic

   
  Abstract  
  The FT-IR and FT-Raman spectra of 5-chloro-N-(2-chlorophenyl)pyrazine-2-carboxamide were recorded and the vibrational wavenumbers are computed using DFT method. On the basis of potential energy distribution the complete vibrational assignments were performed. From the molecular electrostatic potential study the negative potential regions are mainly localized over the carbonyl group and phenyl ring and are possible sites for electrophilic attack. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. The geometrical parameters of the title compound are in agreement with that of similar compounds. The calculated first hyperpolarizability value is comparabel with that of similar derivatives and the study of second hyperpolarizability reveals that the title compound is an attractive object for future studies in nonlinear optics. From the molecular docking study, the docked ligand title compound forms a stable complex with glucosamine 6-phosphate deaminase from E.coli and gives a binding affinity value of -6.4kcal/mol. The results suggest that the compound might exhibit inhibitory activity against glucosamine 6-phosphate deaminase. The title compound was tested for in vitro activity against various DNA and RNA viruses, but no activity was observed.  
     
   
  Cite this article as:  
  S. H. Rosline Sebastian, Monirah A. Al-Alshaikh, Ali A. El-Emam, Sheena Mary Y, C. Yohannan Panicker, P. J. Jojo, Jan Zitko, Martin Dolesal, Synthesis, spectroscopic investigations, quantum chemical studies, molecular docking and antiviral activity of 5-chloro-N-(2-chlorophenyl)pyrazine-2-carboxamide , Sci. Adv. Today 2 (2016) 25239.