Identifying a gold nanoparticle as a proactive carrier for transport of a doxorubicin-peptide complex

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

“…A synopsis of the results from the MD trajectories is given in Section 3 of the SI (Tables S2 and S3). They are also discussed in detail in our recent work . The analysis shows that the separation between the drug and the nanoparticle may be used as a fairly sensitive quantitative structural indicator of the change of the adsorption configuration of DOX (Tables S2 and S3).…”

“…We would like to emphasize that we analyzed two independent MD trajectories generated with different initial velocities. As outlined in our recent publication, this is done to ensure that the phase space has been more comprehensively sampled and no important adsorption configuration of the drug has been missed . The cluster analysis of the two production trajectories of the NP–DBP–DOX associate is performed with the method of Jarvis and Patrick .…”

“…In this contribution, a multiscale modeling approach as the one described above is applied on the example of a drug-delivery system (DDS) component, consisting of the drug doxorubicin (DOX) and a gold nanoparticle (Au-NP) as well as a drug-binding peptide (DBP) as carrier moieties . DOX is a widely used anthracycline antibiotic because of its diverse activity against a wide range of tumors. − For more efficient delivery of DOX to neoplastic cells, though, the application of drug-delivery systems (DDSs), consisting of several building blocks, is a prospective option.…”

“…The development of DDS components for anthracycline antibiotics is an active research field, in which various compositions, ranging from polymers, peptides, nanotubes, or gold nanoparticles, are suggested as potential building blocks. − Most of the DDS components that are investigated by means of model experiments or computer simulations in the literature comprise two building blocks only, that is, the drug and a carrier unit. Recently, we reported an advanced DDS component, consisting of three constituents . Therein, the drug (DOX) is stabilized by a prototypical drug-binding peptide (DBP) and a gold nanoparticle (Au-NP) .…”

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

“…(1) behavior of the nanoparticle in the bloodstream and the protective polymer corona, (2) drug loading and release and (3) nanoparticle interaction with lipid membranes and entry into the cell. We would like to here alert the reader to the fact that there are other reviews of aspects of the use of computational Drugs, theirs applications, and references 5-flouracil -anti-cancer drug (Barraza et al, 2015;Kacar, 2019) Albendazole -anti-worm drug (Rodríguez-Hidalgo et al, 2011) Amphotercin B -antifungal drugs (Mobasheri et al, 2016) Anakinra -used in arthritis therapy (Liebner et al, 2014) Camptothecin -chemotherapy agent (Ansari et al, 2018;Alinejad et al, 2020) Carmustine -chemotherapy agent (Wolski et al, 2017a;Mortazavifar et al, 2019) Chlortetracycline -antibiotic (Dowlatabadi et al, 2019) Cisplatin -chemotherapy agent (Panczyk et al, 2013) Curcurbitacin drug families (Patel et al, 2010a) Cyclosporine -immunosuppressant (Tokarský et al, 2011) Dicolofenac -anti-inflammatory agents (Karjiban et al, 2012) Doxorubicin -chemotherapy agent (Guo et al, 2010(Guo et al, , 2012bYang et al, 2012;Yang C. et al, 2019;Yang Y.-L. et al, 2019;Zhang et al, 2012Zhang et al, , 2014Zhang et al, , 2018Nie et al, 2013;Shan et al, 2014;Izadyar et al, 2016;Rungrotmongkol and Poo-arporn, 2016;Wolski et al, 2017bWolski et al, , 2018Wolski et al, , 2019Hu et al, 2017;Mousavi et al, 2018;Kordzadeh et al, 2019;Alinejad et al, 2020;Exner and Ivanova, 2020;…”