Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques.

The main objective of the study is to analyze the structural behaviour and fungicidal activity of clotrimazole by experimental and theoretical spectroscopic techniques. Its computational results are correlated with three triphenyl imidazole derivative compounds. The clotrimazole-water complexes formed by hydrogen bonding interactions are investigated at the B3LYP/6-311G(d,p) level. The distributions of the vibrational bands are carried out with the help of normal coordinate analysis (NCA). Hirshfeld surface analysis of clotrimazole is done and the obtained finger print plots reveal the interactions within the compound. The stability of the compounds in water has been investigated by using molecular dynamics simulation (MDS). Molecular docking is done on the compounds in comparison with the native ligand (Lanosterol 14α-demethylase) and standard drug (fluconazole) to study the hydrogen bond energy interaction. The antifungal activity of clotrimazole is analyzed by using two fungal pathogens.