Self-assembly, virtual screening of a new cobalt complex: Synthesis, empirical, DFT calculations, biological activity investigations and identification of inhibitory activity on the main protease of COVID-19 and SARS-CoV2 by molecular docking strategy of (C6H6NF)2[Co(SCN)2]

[Display omitted] •A high luminescent property is observed for the compound.•The NLO properties of the Co-complex have a high stabilization energy from metal to ligand which confirm the NLO activity.•The antibacterial activity of the compound was cross validated by molecular docking and it highlights an effective biological property.•The enzyme revealed several key active site residues to form short distance hydrophilic and hydrophobic contacts with the compound. The present work undertakes the study of a new thiocyanic complex (C6H6NF)2[Co(SCN)2], a synergy between the two experimental and theoretical approach allows us to characterize and evaluate our crystal. (C6H6NF)2[Co(SCN)2] has been successfully synthesized at room temperature by slow evaporation and crystallized in monoclinic system with P21/c space group, in addition the X-ray powder diffraction to punctuate the obtention of a pure phase of the desired complex. Infrared spectrum was registered to revel the vibrational modes of the coordination compound. To highlight the optical properties, the UV–visible analysis was performed using a polar solvent. Thermal analyses were carried out to account for the thermal decomposition of complex. In order to gain insights into the role of weak molecular interactions in the complex that influence the self-assembly process and crystal packing, Hirshfeld surface analysis and DFT calculation were also performed. Furthermore, molecular docking and molecular dynamic simulations were performed for the compounds against different antibacterial targets to identify to which target the compounds show the best binding affinity. The MurF enzyme, which catalyzed the last cytoplasmic step of bacterial peptidoglycan synthesis, among the target was revealed to show better interactions with the enzyme and formed strong and stable intermolecular complex. Molecular docking analysis reveals that 1EPBN might display the inhibitory activity against coronavirus proteins (COVID-19 and SARS-CoV2).