Preparation, characterization, drug release and computational modelling studies of antibiotics loaded amorphous chitin nanoparticles

Preparation, characterization, drug release and computational modelling studies of antibiotics loaded amorphous chitin nanoparticles

•Antibiotics loaded amorphous chitin nanoparticles (AC-NPs) was prepared.•Hydrophobic drug showed as best carrier for AC-NPs.•Computational binding energy (BE) between AC-NPs and antibiotics were studied.•BEs correlates well with experimental drug loading and entrapment efficiencies. We present a co...

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Bibliographic Details
Published in:Carbohydrate polymers Vol. 177; pp. 67 - 76
Main Authors: Gayathri, N.K., Aparna, V., Maya, S., Biswas, Raja, Jayakumar, R., Mohan, C. Gopi
Format: Journal Article
Language:English
Published: England Elsevier Ltd 01-12-2017
Subjects:
Anti-bacterial
Anti-Bacterial Agents - chemistry
Chitin - chemistry
Chitin nanoparticles
Drug Carriers - chemistry
Drug Delivery Systems
Drug Liberation
Drug loading
Ethionamide
Methacycline
Models, Molecular
Molecular docking
Molecular Docking Simulation
Nanoparticles - chemistry
Particle Size
Methacycline (PubChem CID: 54675785)
Rifampicin (PubChem CID: 5381226)
Methacycline
Ethionamide (PubChem CID:2761171)
Ethionamide
Anti-bacterial
Drug loading
Chitin (PubChem CID: 6857375)
Chitin nanoparticles
Molecular docking
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Summary:•Antibiotics loaded amorphous chitin nanoparticles (AC-NPs) was prepared.•Hydrophobic drug showed as best carrier for AC-NPs.•Computational binding energy (BE) between AC-NPs and antibiotics were studied.•BEs correlates well with experimental drug loading and entrapment efficiencies. We present a computational investigation of binding affinity of different types of drugs with chitin nanocarriers. Understanding the chitn polymer-drug interaction is important to design and optimize the chitin based drug delivery systems. The binding affinity of three different types of anti-bacterial drugs Ethionamide (ETA) Methacycline (MET) and Rifampicin (RIF) with amorphous chitin nanoparticles (AC-NPs) were studied by integrating computational and experimental techniques. The binding energies (BE) of hydrophobic ETA, hydrophilic MET and hydrophobic RIF were −7.3kcal/mol, −5.1kcal/mol and −8.1kcal/mol respectively, with respect to AC-NPs, using molecular docking studies. This theoretical result was in good correlation with the experimental studies of AC-drug loading and drug entrapment efficiencies of MET (3.5±0.1 and 25± 2%), ETA (5.6±0.02 and 45±4%) and RIF (8.9±0.20 and 53±5%) drugs respectively. Stability studies of the drug encapsulated nanoparticles showed stable values of size, zeta and polydispersity index at 6°C temperature. The correlation between computational BE and experimental drug entrapment efficiencies of RIF, ETA and MET drugs with four AC-NPs strands were 0.999 respectively, while that of the drug loading efficiencies were 0.854 respectively. Further, the molecular docking results predict the atomic level details derived from the electrostatic, hydrogen bonding and hydrophobic interactions of the drug and nanoparticle for its encapsulation and loading in the chitin-based host-guest nanosystems. The present results thus revealed the drug loading and drug delivery insights and has the potential of reducing the time and cost of processing new antibiotic drug delivery nanosystem optimization, development and discovery.
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ISSN:0144-8617
1879-1344
DOI:10.1016/j.carbpol.2017.08.112