Spherical PEG/SiO2 promising agents for Lamivudine antiviral drug delivery, a molecular dynamics simulation study

Abstract

Spherical nanocarriers can lead to a bright future to lessen problems of virus infected people. Spherical polyethylene glycol (PEG) and spherical silica (SiO2) are novel attractive nanocarriers as drug delivery agents, especially they are recently noticed to be reliable for antiviral drugs like anti-HIV, anti-covid-19, etc. Lamivudine (3TC) is used as a first line drug for antiviral therapy and the atomic view of 3TC-PEG/SiO2 complexes enable scientist to help improve treatment of patients with viral diseases. This study investigates the interactions of 3TC with Spherical PEG/SiO2, using molecular dynamics simulations. The mechanism of adsorption, the stability of systems and the drug concentration effect are evaluated by analyzing the root mean square deviation, the solvent accessible surface area, the radius of gyration, the number of hydrogen bonds, the radial distribution function, and Van der Waals energy. Analyzed data show that the compression of 3TC is less on PEG and so the stability is higher than SiO2; the position and intensity of the RDF peaks approve this stronger binding of 3TC to PEG as well. Our studies show that PEG and also SiO2 are suitable for loading high drug concentrations and maintaining their stability; therefore, spherical PEG/SiO2 can reduce drug dosage efficiently.

Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil

“…In recent years, targeted drug delivery based on nanotechnology has received considerable attention from researchers in different elds including chemistry, physics, medicine, pharmaceutics, and multidisciplinary sciences. [1][2][3] Nanostructures are capable of dealing with the limitations associated with traditional therapeutics including poor solubility in aqueous medium, low half-life, toxicity, abrupt release, bioavailability, and biocompatibility while preserving their essential pharmacophoric features. 4 This avoids the exorbitant costs associated with the design and synthesis of new drugs.…”