Molecular simulations explain the exceptional thermal stability, solvent tolerance and solubility of protein–polymer surfactant bioconjugates in ionic liquids

Abstract

Proteins complexed electrostatically with polymer surfactants constitute a viscous liquid by themselves, called solvent-free protein liquids (SFPL). A solution of SFPL in a room temperature ionic liquid (PS-IL), offers the...

Do Ionic Liquids Exhibit the Required Characteristics to Dissolve, Extract, Stabilize, and Purify Proteins? Past-Present-Future Assessment

“…Using atomistic MD simulations, Balasubramanian et al 396 reported that the polymer surfactant functionalized lipase A, lysozyme, and myoglobin dissolved in [C 2 mim][NTf 2 ] exhibits higher intraprotein hydrogen bonding, in addition to the greater thermal stability and IL tolerance due to the screening of protein-IL interactions. 396 IL-based protein-polymer conjugates are mainly comprised of imidazolium-based ILs combined with chloride, bromide, acetate, Dicyandiamide, and tetrafluoroborate anions. Very few studies emphasized the potential of biocompatible and biodegradable cholinium-based ILs as prospective alternatives to imidazolium ones.…”

“…395 This is an important advancement on grounds of the poor temperature-dependent stability of therapeutic proteins for long-term storage and must be more deeply investigated. Using atomistic MD simulations, Balasubramanian et al 396 reported that the polymer surfactant functionalized lipase A, lysozyme, and myoglobin dissolved in [C 2 mim][NTf 2 ] exhibits higher intraprotein hydrogen bonding, in addition to the greater thermal stability and IL tolerance due to the screening of protein-IL interactions. 396 IL-based protein-polymer conjugates are mainly comprised of imidazolium-based ILs combined with chloride, bromide, acetate, Dicyandiamide, and tetrafluoroborate anions.…”

Polymerized and Colloidal Ionic Liquids─Syntheses and Applications

“…72 Liquid PILs and CILs are fundamentally soft objects with dramatically different interparticle potentials at close range than hard spheres, and such objects, therefore, represent fertile ground for more advanced statistical thermodynamical characterizations. Simulations 344,345 will increasingly be used to guide theoretical and experimental development of solvent-free nanofluids as well as for more "traditional" PILs. Such studies will greatly aid our ability to understand how various intermolecular interactions impact interparticle potentials and affect observable of physical properties.…”

Lipase A from Bacillus subtilis: Substrate Binding, Conformational Dynamics, and Signatures of a Lid

“…subtilis Lipase A (also known as Lipase A and LipA) is one of the smallest known lipases, consisting of just 181 amino acid residues . LipA, with an α–β hydrolase fold (Figure A), has been a subject of many experimental and computational studies with an aim to enhance its thermostability, − catalytic activity, − and solvent resistance. − The catalytic triad consists of Ser77, Asp133, and His156. It is characterized as a lidless lipase because of the lack of interfacial activation (for the triacetyl glycerol substrate) and the absence of any conventional lid structure (usually a loop or α-helix covering the active site) in the crystal structures (CS). , However, exchanging the loop Ala39-Gly52 with an existing lid sequence has been reported to reduce the catalytic activity of LipA in an aqueous solution, which raised the question if this particular loop can be considered as a lid for LipA .…”