Self-assembly of doxorubicin and a drug-binding peptide studied by molecular dynamics

A doxorubicin–peptide–gold nanoparticle conjugate as a functionalized drug delivery system: exploring the limits

“…Adsorption state (a) prevails in the first 70 ns of the trajectory, but at t = 70 ns DOX 2 leaves its stacking partner W8 and intercalates non-specifically between the backbone of the peptide and the caps of the Au-NP within configuration (b). Hence, DOX 2 is closer in space to DOX 1 , but dimer formation of the DOX residues, observed in previous studies of Gocheva et al for the conjugate DBP–DOX without the NP, 11 does not take place. As discussed in our previous contribution, 12 the presence of the Au-NP increases the degrees of freedom and provides an additional option to interact with.…”

“…Computational studies on the anthracycline antibiotic doxorubicin 10 and DDS components 11 for its transport increased in recent years. In these contributions, the geometry of DOX in the gas phase and its structural and dynamic parameters in aqueous solution under ambient and physiological conditions were resolved, 10 or the interactions of DOX with a carrying unit were quantified by molecular simulations.…”

“…In these contributions, the geometry of DOX in the gas phase and its structural and dynamic parameters in aqueous solution under ambient and physiological conditions were resolved, 10 or the interactions of DOX with a carrying unit were quantified by molecular simulations. 11 Further molecular-level details of the interaction of DOX with the different building blocks of a DDS constituent are ultimately required to fine-tune components within the construction of a complex functionalized DDS. In a recent theoretical study, we investigated a DDS component consisting of a gold nanoparticle (Au-NP) and a drug-binding peptide (DBP) with one adsorbed DOX molecule by a combination of atomistic molecular dynamics (MD) simulations and density functional theory (DFT) calculations.…”

Method to Construct Volcano Relations by Multiscale Modeling: Building Bridges between the Catalysis and Biosimulation Communities

“…Therein, the drug (DOX) is stabilized by a prototypical drug-binding peptide (DBP) and a gold nanoparticle (Au-NP) . The major advantages of this construct are as follows: (i) it has been demonstrated by Gocheva et al that, in the absence of the Au-NP, DOX is stacked by or intercalated in-between different tryptophan residues of the DBP and does not leave the surface of the peptide, thereby reaching an intermolecular interaction energy of the order of a weak covalent bond (up to 75 kcal/mol). , This is sufficient for the transport of the drug. (ii) Au-NPs have been shown to overcome multidrug resistance in cancer cells and, hence, are frequently applied for DOX delivery, mainly with a modified surface configuration to enhance their stability or add the targeting functionality. , Therefore, the combination of the DBP and the Au-NP as carrier moieties may unite the respective advantages in a more complex DDS component for DOX.…”

Synthesis of antibacterial flower‐like silver nanostructures by self‐assembly of diphenylalanine peptide on graphite

“…Using biomolecules to fabricate nanostructured materials has proven effective for a wider range of applicability due to facile and versatile chemical modifications along with biocompatible benefits [2]. Molecular self‐assembly is a phenomenal example of newly found geometrically ordered nanostructures [3].…”