title: Computational modeling of environmentally responsive hydrogels (ERH) for drug delivery system.
abstract: The present work aims at computational analysis of environmentally responsive hydrogels with enormous prospective in the formulation aspect of drug delivery systems. The drug delivery potential of hydrogels to the targets is owing to the specific stimuli responsive nature of the hydrogels. The environmental factors looked upon in the study are changes in pH, alteration of temperature and glucose concentration rise originated in the body as a result of various disease conditions. Polymers, synthetic polypeptides and dendrimers have been used in the present work to study the feasibility of drug delivery. The computational methods have been used to formulate polymer properties, pharmacokinetics and toxicity studies. Diverse interactions approximating electrostatic, hydrophobic and hydrogen bond interactions acquire place during incorporation of drugs within the polymer and dendrimers. The covalent and electrostatic interactions between a drug and the surface of polymer and dendrimer have been analyzed. The docking interaction studies have been performed and the best polymer and dendrimer complex have been selected based on the docking score, binding energy and interaction energy with the drugs. G5 generation of poly amidoamine dendrimers and poly N-Ndiethyl acrylamide (PDEAAM) have been identified as most suitable stimuli-responsive effective drug carriers for anti diabetic drugs and diuretics. Favorable results have been obtained while using poly acrylic acid (PAA) for corticosteroids and polylysine for diabetic drugs. ConA protein along with poly aspartic acid also showed good results.
authors.affiliation: Computational Chemistry Group, Computational Engineering and Networking, AMRITA Vishwa Vidyapeetham University, Amritanagar, Coimbatore, India. n_krishnan@cb.amrita.edu
authors.forename: P K Krishnan
authors.initials: PK
authors.lastname: Namboori
authors.forename: U P
authors.initials: UP
authors.lastname: Ranjini
authors.forename: Asha A
authors.initials: AA
authors.lastname: Manakadan
authors.forename: Anila
authors.initials: A
authors.lastname: Jose
authors.forename: K S
authors.initials: KS
authors.lastname: Silvipriya
authors.forename: N
authors.initials: N
authors.lastname: Belzik
authors.forename: O M
authors.initials: OM
authors.lastname: Deepak
mesh_terms: D000180:Acrylic Resins / Q000737:chemistry; D000305:Adrenal Cortex Hormones / Q000008:administration & dosage; D003198:Computer Simulation; D017076:Computer-Aided Design; D003208:Concanavalin A / Q000737:chemistry; D003692:Delayed-Action Preparations / Q000737:chemistry*; D050091:Dendrimers / Q000737:chemistry; D004232:Diuretics / Q000008:administration & dosage; D016503:Drug Delivery Systems; D020100:Hydrogels / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D007004:Hypoglycemic Agents / Q000008:administration & dosage; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D013696:Temperature
chemical_list: D000180:Acrylic Resins; D000305:Adrenal Cortex Hormones; D003692:Delayed-Action Preparations; D050091:Dendrimers; D004232:Diuretics; D020100:Hydrogels; D007004:Hypoglycemic Agents; D011108:Polymers; D003208:Concanavalin A; C006903:carbopol 940