In–silico approach of effect of protein on complexation of cucurbit[7]uril with N- (ferrocenylmethyl) aniline

Abstract

Numerous studies of medicinal and biological application of cucurbit[7]uril, CB[7] through host–guest formation intrigued to examine interaction of CB[7] host–guest complexes against various proteins. The complex formed between CB[7] and ferrocene derivatives are proved a stable one in solid state environment and supported such phenomenon in the theoretical calculations. However protein also had a strong interaction with CB[7] in many aspects that include bovine insulin and ubiquitin with CB[7] which confirms that protein interaction plays an important role in solution phase and gaseous phase and displayed exceptional binding stability. Thus the present work is focused to study the interaction of ternary system where Protein, CB[7] and N-(Ferrocenylmethyl) aniline (FMA) involved using In-Silico approach and the docking studies offered a different picture from the theoretical data so far obtained for the CB[7] – ferrocene derivatives.