Mechanism And Biological Effect Study Of Interactions Between Nanomaterials And Significant Biomolecules

Goal:Since the original discovery of nano-fullerene C₆₀by Kroto et.al in 1985,nanomaterials have been widely applied in many scientific communities.However,the nanomaterials,which come into the environment,can finally enter into human body through direct skin contact,eating,and inhalation approaches and thus effect human health.Moreover,in biomedical applications,the nanomaterials,which should access the human body,may also have some influence towards human health.Those namomaterials entering into human body can bind to many components,interact through various modes and finally effect the biological components and even the life entity?i.e.,nanotoxicity?.It is well known that the most significant components of the life entity are proteins,nucleic acids and membranes.Therefore,probing the interaction of nanomaterials and these biomolecules can basically discover the nanotoxicity and potential mechanisms,which could be expanding to the cell,the tissue and the life entity.Meanwhile,it is of great important to understand the interaction among these ultra-small molecules from molecular and even atomic levels.Methods:Hence,by utilizing molecular dynamics simulations,we explore the interactions between some novel carbon-based nanomaterials/their derivations/transition metal dichalcogenides and three types of biomolecules under nanoscale and nanosecond levels.In addition,we illustrate the interaction thermodynamics and kinetics processes,corresponding interaction forces/energies?including hydrophobic,van der Waals and electrostatic interactions?,interface influence and subsequent secondary/tertiary structural and functional changes of biomolecules.Results:Ultimately,we find that different nanomaterials have discrepant impact to biomolecules,such as unfolding,uncoiling,functional inhibition and so on.Due to the diversity of biomolecules?proteins have different secondary and tertiary structures,nucleic acids have different helical conformations,membraneshavedifferentlipidcomponents?,the nanomaterials-biomolecules interactions also cause disparate processes and consequences.Moreover,some factors regarding the composition,structure,dimension and morphology of nanomaterials can effect the biological toxicity.Conclusion:The knowledge provides a important guidance in the safe usage of nanomaterials,nanomaterial engineering and prediction and control of combination of nanomaterials with biomolecules.