Prescription Design of Sinomenine Gel Based on Molecular Dynamics Simulations.

ABSTRACT: Sinomenine (SIN) is a drug for the treatment of rheumatoid arthritis, most of which is administered orally, but it is prone to adverse gastrointestinal effects. Gel can overcome the gastrointestinal adverse effects caused by oral administration. In this paper, a multiscale computational pharmaceutics strategy was developed to guide the systematic study of formulation factors of a SIN gel and, further, to guide the formulation design. A molecular dynamics (MD) simulations method was utilized to successfully screen the optimal prescription of SIN gel and to elucidate the molecular mechanisms affecting the quality of SIN gel. The optimal prescription was 3.0% of SIN, 1.0% of Carbopol (Cp), 30% of Ethanol (Eth), 5.0% of Glycerine (Gly) and 10.0% of Menthol (Men). The influence mechanism can be

SUBMITTER: Kang Y 

PROVIDER: S-EPMC11640992 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature