Drug Repurposing for Identification of S1P1 Agonists with Potential Application in Multiple Sclerosis Using In Silico Drug Design Approaches.

ABSTRACT: Purpose: Drug repurposing is an approach successfully used for discovery of new therapeutic applications for the existing drugs. The current study was aimed to use the combination of in silico methods to identify FDA-approved drugs with possible S1P₁ agonistic activity useful in multiple sclerosis (MS). Methods: For this, a 3D-QSAR model for the known 21 S1P₁ agonists were generated based on 3D-QSAR approach and used to predict the possible S1P₁ agonistic activity of FDA-approved drugs. Then, the selected compounds were screened by docking into S1P₁ and S1P₃ receptors to select the S1P₁ potent and selective compounds. Further evaluation was carried out by molecular dynamics (MD) simulation studies

SUBMITTER: Alizadeh AA 

PROVIDER: S-EPMC9871275 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature