Studies on the DFT calculations and molecular docking of versatile molecular sensor 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea

Abstract

ABSTRACT: The chemical 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea abbreviated as (APNU) were synthesized by using diamino pyridine and 4-nitrophenylisocyanate, the synthesized crystal crystallizes in Triclinic system with Pī Space group, with parameters as a = 7.138 (4), b = 7.626 (5), c = 15.261 (10), α=80. 040° (12) β = 89.480° (14), γ=86. 653° (13) and volume V = 816.79 (13) Å3. Single crystal XRD reveals that the versatile sensor having N-H ... O and N ... O interactions which imparts more stabilization to the molecule, that was proved by FT-IR, Raman, NMR and mass spectral studies. The optimized molecular structure, vibrational analysis, electronic properties of title compound was calculated by using density functional theory (DFT) Method. The structure of the synthesized compound resembles with active NAMPT (Nicotinamide Phosphoribosyl transferase) protein to investigate the bio molecular interactions. This resemblance is helpful in calculating the activities of newly designed inhibitors on the basis of docking scores through Molecular docking studies.

Keywords

• Single crystal XRD
• DFT calculations
• NBO analysis
• Vibrational assignments
• Molecular docking