Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative

Formamide (HCONH2), a formic acid amide, has its versatile properties as an intermediate in the agrochemical and pharmaceutical industries and for the production of vitamins and pyrimidines. N-(4-Bromo-Phenyl)-Formamide is a novel derivative of formamide with bromo-phenyl moiety substituted at nitrogen. The title molecule is a moderate antimicrobial agent. The synthesized compound, C7H6BrNO has been confirmed by single crystal X-ray diffraction studies. This molecule crystallizes in centric orthorhombic crystal system and space-group Pbca with crystal parameters a=10.8560(19) Ǻ, b=9.8166(17) Ǻ, c=13.912(40) Ǻ and Z=8. The number of weak but significant C–H…O, N–H…O and π–π interactions take part in the stability of crystal packing. Qualitative and quantitative contributions of intermolecular interactions in molecular structure are investigated by Hirshfeld surface analysis and 2D fingerprint plots. In order to study the structure-function relationship of the ligand with different receptors and to determine the lowest free energy structures for the receptor ligand complex, docking study has been carried out. The different receptors are docked with title compound and the energy value calculated.