In Silico Molecular Docking Study by Using Bio-informatics Database to Fabricate M-Cell Targeting Nanocarrier System for Oral Delivery of Macromolecules

Abstract

Safe and effective drug delivery is a prime objective of the formulation and drug development process. The carbohydrate-binding receptor, such as lectin, has a carbohydrate recognition site and multiple domains for binding carbohydrates, such as mannose, fucose, maltose, glucose, and mannopyranosyl phenyl isothiocyanate. This receptor is a target for carbohydrate-conjugated systems to improve their bioavailability—the in silico study explores the different bioactive carbohydrate molecules that selectively interact with carbohydrate-binding receptors. Carbohydrate-binding receptors are generally expressed in gut-associated lymphoid tissue (GALT), which favors the cellular uptake of peptides and other bioactive molecules, such as nucleic acids, proteins, and phytoconstituents. Furthermore, it increases the bioavailability of proteins, peptides, and herbal drugs by preventing first-pass metabolism. The ligand–receptor interaction explores a new approach to designing ligand-conjugated nanocarrier systems. The proposed work is the in silico finding of a bioactive ligand that selectively binds with the carbohydrate-binding receptor (CBRs). In this work, the drug-likeness parameters of Lipinski's rule select the ligands. The selected carbohydrate ligands dock with the CBRs. The selected carbohydrate ligands dock with the CBRs and Determine the pharmacokinetic parameters of the minimum binding energy ligands. This study is also involved in determining ADME and bioavailability radar analysis to predict the bioactive molecule for designing a novel carrier system for receptor-mediated drug targeting. The polymer surface was modified using a selected ligand, and the surface-modified polymer docked with the protein to find the ligand–receptor interaction. The proposed nanocarrier will be used to design the targeted oral delivery system.