Molecular Dynamics Investigation of the Interactions Between RNA Aptamer and Graphene-Monoxide/Boron-Nitride Surfaces: Applications to Novel Drug Delivery Systems

Improved delivery and competitive adsorption of paclitaxel and mitomycin C anticancer drugs on boron nitride nanoparticles: a molecular dynamics insight

“…12–14 Recently, scientists have reported excellent nontoxicity and biocompatibility for boron nitride nanotubes and nanosheets. 15–19 A molecular dynamics simulation on boron nitride nanosheet interaction with the membranes of cells was performed by Hilder et al 20 Additionally, Mateti et al 21 examined the possible biological applications of BNNSs. They suggested that the size and structure of the nanosheet changes the BNNS biocompatibility.…”

Interaction of Lithium with a Monolayer of Graphene Monoxide

“…1,3 This novel material attracted the attention of multiple researchers for potential use in different applications ranging from nanoelectronics 4 to drug delivery systems. 5 The fully relaxed structure of monolayer GmO has a lattice constant of a lat = 3.13 Å and an opening angle of α = 130°c ompared to graphene, which has a lat = 2.46 Å and α = 120°, that is, GmO has a unit cell ∼20% larger than graphene. GmO monolayers are predicted to be soft (especially compared to graphene), and because the band gap depends sensitively on α and a lat , 3,6,7 GmO can undergo a semiconductor-to-metal transition under externally applied pressure.…”

“…Graphene monoxide (GmO) is a new two-dimensional material with semiconducting properties, consisting of a quasi-hexagonal network of carbon atoms with one of the C–C bonds bridge-bonded by O atoms above and below, c.f., Figure . Although not found in nature, it can be artificially created in the laboratory , and first-principles calculations predict it to be stable. , This novel material attracted the attention of multiple researchers for potential use in different applications ranging from nanoelectronics to drug delivery systems …”

A Molecular Dynamics Study of the Inhibition of Monomeric HIV‐1 Protease as An Alternative to Overcome Drug Resistance by RNA Aptamers as A Therapeutic Tool

“…[8,18] There is, however, relatively little information regarding the mechanisms of the ligand binding to aptamers; further research is, therefore, essential for the full utilization of aptamers as a therapeutic tool [19] and other applications. More recently, the potential application of RNA anticancer aptamers for the treatment of the colorectal cancer therapy has been studied by Mashatooki et al; [20] in that study, the RNA aptamer interaction with a receptor was performed in the presence and absence of nanosheet and with the help of the molecular dynamics simulation. In the present work, we investigated the orientation and interaction between several aptamers (AP1, AP2 and AP3) and HIV-1 PR by using the molecular dynamics (MD) simulation.…”

“…More recently, the potential application of RNA anticancer aptamers for the treatment of the colorectal cancer therapy has been studied by Mashatooki et al . ; in that study, the RNA aptamer interaction with a receptor was performed in the presence and absence of nanosheet and with the help of the molecular dynamics simulation. In the present work, we investigated the orientation and interaction between several aptamers (AP1, AP2 and AP3) and HIV‐1 PR by using the molecular dynamics (MD) simulation.…”