title: Virtual screening of molecular properties of chitosan and derivatives in search for druggable molecules.
abstract: Druggability of chitosan monomer and Schiff bases as well as reduced Schiff base derivatives of chitosan were examined. Oral bioavailability and bioactivity of all these molecules against selected drug targets as well as ADME/Tox studies were conducted. All the molecules satisfied Lipinski's rule of five confirming their oral bioavailability. They also show good bioactivity score for protease and enzyme inhibition. ADME/Tox studies conducted shows that almost all the derivatives are free from toxicity risks. It is observed that these molecules exhibit fairly good drug score and are orally viable molecules. Chelation of chitosan and its derivatives with essential metal ions might be the mechanism driving their bioactivity. Thus chitosan monomer and the derivatives studied, can serve as good lead molecules for further research.
authors.affiliation: Department of Chemistry, University of Calicut, Malappuram 673635, India.
authors.forename: Basila
authors.initials: B
authors.lastname: Hassan
authors.affiliation: Department of Chemistry, University of Calicut, Malappuram 673635, India.
authors.forename: Ajmala
authors.initials: A
authors.lastname: Shireen
authors.affiliation: Department of Chemistry, University of Calicut, Malappuram 673635, India. Electronic address: kmuralika@gmail.com.
authors.forename: K
authors.initials: K
authors.lastname: Muraleedharan
authors.affiliation: Department of Chemistry, University of Calicut, Malappuram 673635, India.
authors.forename: V M Abdul
authors.initials: VM
authors.lastname: Mujeeb
mesh_terms: D048271:Chitosan / Q000031:analogs & derivatives* / Q000737:chemistry*; D003198:Computer Simulation; D015195:Drug Design; D055808:Drug Discovery; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012545:Schiff Bases
chemical_list: D012545:Schiff Bases; D048271:Chitosan
keywords: Chitosan Schiff base; Druggability; Lipinski's rule of five