Molecular docking for rationalizing the use of linkers in polymer drug conjugates design for pegylated anti-inflammatory drug delivery

Abstract

A smart linker is a crucial element throughout the creation of polymer-drug conjugates. It binds different portions or subunits altogether and may be freed by a suitable trigger, resulting in localized drug distribution and enhanced bioavailability. PEG (Polyethylene Glycol) linkers can be synthesized chemically by specifically adding functionalized groups with chemical reactivity at certain structural ends of PEG. Because they may integrate a diverse range of groups, PEG linkers are frequently utilized in molecular biology experiments due to increased water solubility, excellent biocompatibility, and non-immunogenicity. In present work, we have included various linkers which are incorporated in design of PDC’s (polymer drug conjugates) of pegylated NSAIDs (nonsteroidal anti-inflammatory drugs) through PEGylation. The main focus was to investigate the pharmacodynamic changes brought about by these linker’s conjugated to model drug Ibuprofen (IB1-IB7). The tools used for the analysis are Argus Lab 4.0 for molecular docking and pkCMS as ADMET prediction tool. The outcome of this work was, establishment of a method for choosing suitable linker for designing PDC’s for various NSAIDs and other bioactive agents.