title: Integration of in silico modeling, prediction by binding energy and experimental approach to study the amorphous chitin nanocarriers for cancer drug delivery.
abstract: In silico modeling of the polymer-drug nanocarriers have now days became a powerful virtual screening tool for the optimization of new drug delivery systems. The interactions between amorphous chitin nanoparticles (AC-NPs) with three different types of anti-cancer drugs such as curcumin, docetaxel and 5-flurouracil were studied by integration of computational and experimental techniques. The drug entrapment and drug loading efficiency of these three drugs with AC-NPs were (98±1%), (77±2%), and (47±12%), respectively. Further, cytotoxicity and cellular uptake studies of drug loaded AC-NPs on Gastric adenocarcinoma (AGS) cells showed enhanced drug uptake and cancer cell death. In silico binding energy (BE) between AC-NPs with these anti-cancer drugs were studied by molecular docking technique. Computational drug's BEs are in excellent agreement with experimental AC-NPs drug loading (R(2)=0.9323) and drug entrapment (R(2)=0.9741) efficiencies. Thus, present integrated study revealed significant insight on chemical nature, strength, and putative interacting sites of anti-cancer drugs with AC-NPs.
authors.affiliation: Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India.
authors.forename: P
authors.initials: P
authors.lastname: Geetha
authors.affiliation: Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India.
authors.forename: Amal J
authors.initials: AJ
authors.lastname: Sivaram
authors.affiliation: Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India. Electronic address: rjayakumar@aims.amrita.edu.
authors.forename: R
authors.initials: R
authors.lastname: Jayakumar
authors.affiliation: Amrita Centre for Nanosciences and Molecular Medicine, Amrita Institute of Medical Sciences and Research Centre, Amrita Vishwa Vidyapeetham University, Kochi 682 041, India. Electronic address: cgmohan@aims.amrita.edu.
authors.forename: C
authors.initials: C
authors.lastname: Gopi Mohan
mesh_terms: D000230:Adenocarcinoma / Q000188:drug therapy / Q000473:pathology; D000970:Antineoplastic Agents / Q000008:administration & dosage* / Q000494:pharmacology; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D002686:Chitin / Q000737:chemistry*; D003474:Curcumin / Q000008:administration & dosage* / Q000494:pharmacology; D000077143:Docetaxel; D004337:Drug Carriers / Q000737:chemistry*; D005472:Fluorouracil / Q000008:administration & dosage* / Q000494:pharmacology; D006801:Humans; D062105:Molecular Docking Simulation; D053758:Nanoparticles / Q000737:chemistry; D013270:Stomach / Q000187:drug effects / Q000473:pathology; D013274:Stomach Neoplasms / Q000188:drug therapy / Q000473:pathology; D043823:Taxoids / Q000008:administration & dosage* / Q000494:pharmacology; D013816:Thermodynamics
chemical_list: D000970:Antineoplastic Agents; D004337:Drug Carriers; D043823:Taxoids; D002686:Chitin; D000077143:Docetaxel; D003474:Curcumin; D005472:Fluorouracil
keywords: Binding energy; Chitin nanoparticles; Curcumin/5-fluorouracil/docetaxel; Drug-delivery; Polymer–drug interactions