In silico-based approach to investigate the ability of PEGylated rapamycin to inhibit Galectin-3.

In this study, we have investigated the ability of modified rapamycin (RP) to bind to the carbohydrate recognition domain of Gal-3. Briefly, various molecular weights of methoxy polyethylene glycols (MPEG) were conjugated with RP to obtain RP-MPEG compounds with molecular weights of 1002.29, 1090.40, 1178.51, 1266.6 and 1354.72 g/mol. Furthermore, the molecules were docked with Gal-3 using MOE.2014 software. According to the results obtained from the molecular modeling algorithm based on shape complementarity principles, RP-MPEG with the molecular weight of 1178.51 g/mol and a logP value of 3.79 has the best affinity for a non-carbohydrate-based Gal-3 inhibitor. Moreover, in vitro hemagglutination assay results revealed that RP analog, everolimus, has possessed potent agglutination inhibition with a minimum inhibitory concentration of 160.77 ± 2.52 μg/mL, which suggested that RP derivatives are potential Gal-3 inhibitors. PMID: 31969105 [PubMed - as supplied by publisher]
Source: Current Drug Discovery Technologies - Category: Drugs & Pharmacology Authors: Tags: Curr Drug Discov Technol Source Type: research