Spectroscopic investigation, fungicidal activity and molecular dynamics simulation on benzimidazol-2-yl carbamate derivatives

Abstract

Spectral analysis of commercially available benzimidazol-2-yl carbamate fungicide benomyl was performed by experimental and theoretical IR, Raman, UV–Vis and NMR techniques. The optimized geometrical parameters were computationally obtained at DFT/B3LYP level of theory. The distribution of the vibrational bands were carried out with the help of normal coordinate analysis(NCA). The resulting harmonic wavenumbers were scaled by using wavenumber-linear scaling(WLS) method. Natural population analysis had been analyzed. NBO analysis was made to study the stability of the molecules arising from hyper conjugative interactions and charge delocalization. The evaluated HOMO and LUMO energies indicated the chemical stability of the molecules. The most stable conformer of title compound was determined from PES analysis. Docking studies were performed for all three compounds using the molecular docking software with 5 fungicidal active PDB's. The stability of the title compound has been investigated via molecular dynamics simulations(MDS). In-vitro analysis had done with two fungal pathogens, Aspergillus niger and Candida albicans.