Bioinformatics and Cheminformatics Tools Applied to Chitosan and Derivatives with Biomedical Applicability

Natalia Guma,Andreea Nastase,Marilena Motoc,Speranta Avram,Ramona Buzatu

doi:10.37358/rc.20.5.8124

Abstract

Chitosan (CS) and its derivatives are important particles for the administration of nanomedicine and drugs. Using bioinformatics and cheminformatics tools, the molecular descriptors of chitosan and other new derivatives were quantified and compared using the nano-SAR method.

Highlights

Chitosan presents two major properties such as degree of acetylation and molecular weight that affect its use as a matrix for drug delivery
We calculated the energies of LUMO, which are very important in medicinal chemistry, and strongly recommended for analysis [14]
This allows us to make a detailed analysis of similarities and differences of molecular descriptors described by the most active chitosan derivative as compared to chitosan

Summary

Introduction

Chitosan presents two major properties such as degree of acetylation and molecular weight that affect its use as a matrix for drug delivery. These properties affect chitosan hydrophobicity and water solubility and, alter the efficiency of drug encapsulation. Chitosan is somewhat soluble in aqueous solvents. Its solubility increases in an acidic environment, due to the protonation of amino groups. Chitosan presents a diversity of features that improve its usefulness as a drug delivery system. An important property of chitosan with implications in drug delivery is its mucoadhesivity and its ability to open epithelial junctions [1]

Methods

Results

Conclusion