V.N. MISHRA^*#, D.V. SHUKLA^**, V.K.  SINGH^***, R. UPADHYAY^****, P. SINGH^*****, A.K. PANDEY^***, A. DWIVEDI^*****

^*Department of Physics, S.R.M.G.P.C., Lucknow (UP), India, ^#e-mail: vnvictorious@gmail.com

^**Department of Physics, GLA University, Mathura (UP), India

^***Department of Physics,“K.S. Saket” PG College, Ayodhya (UP), India

^****Department of Physics, Government Naveen College, Hasoud, Janjgir Champa (CG), India

^*****Department of Physics “Rajendra” College, Chapara (Bihar), India

^******Department of Physics, “Seth Vishambhar Nath” Engineering College, Barabanki (UP), India

In the present communication we have done theoretical study on molecular structure vibrational analysis electronic study and biological activity of pyrido (2,3-b)pyrazine-2,3-diol. The geometry optimization of title molecule was done by using combination of density functional theory (DFT) /B3LYP and 6-311G(d,p) basis set. The calculated spectra were interpreted with the help of normal mode analysis subsequent optimized structure of title molecule. The correlation factor R² = 0.999 shows that experimental frequencies are well matched with calculated frequencies. Electronic property of title molecule is calculated with help of Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO), Molecular electronic surface plot (MESP). The docking of title molecule with 1FP1 protein suggests that title molecule have good medicinal potential.

Key words: Density functional theory, HOMO, LUMO, molecular docking, 1FP1 (protein)

Corresponding author’s e-mail: vnvictorious@gmail.com