The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

Siahaan, Parsaoran; Sasongko, Nurwarrohman Andre; Lusiana, Retno Ariadi; Prasasty, Vivitri Dewi; Martoprawiro, Muhamad A.

doi:10.1016/j.ijbiomac.2020.12.052

Cited by 21 publications

(30 citation statements)

References 62 publications

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“…In addition, the HOMO-LUMO energy gap (ΔE) was also taken into account to determine the ability of each complex to transfer electrons using Eq. ( 4) [26].…”

Section: Complex Reactivity Analysismentioning

confidence: 99%

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

et al. 2022

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Amylum is one of the polysaccharides developed into biodegradable plastic bags. However, amylum-based plastics are easily damaged due to their low mechanical strength and hydrophilic properties. Cellulose is used as a support material in amylum-based plastics to increase strength and reduce water damage. This study investigated the molecular interactions between amylum and cellulose computationally. The minimum interaction energy of amylum and cellulose was calculated using in silico modeling using the Density Functional Theory (DFT) method. The B3LYP function and the basis set 6-31++g** were used in the calculations. Simultaneously, D3 Grimme dispersion correction was used as the effect of water solvent in the measures. The results obtained from this study were the interaction energy of amylum and cellulose of –29.8 kcal/mol. The HOMO-LUMO energy gap of the cellulose-amylum complex was lower than cellulose, indicating that the cellulose-amylum complex was more reactive and bonded to each other. Analysis of Natural Bond Orbital (NBO), Quantum Theory Atom in Molecule (QTAIM), Reduced Density Gradient (RDG), Non-covalent Interaction Index (NCI), and Intrinsic Bond Strength Index (IBSI) showed that the cellulose-amylum complex had weak to medium intermolecular bonds. The hydrogen bond at O61···H48 was the strongest in the complex. All data show that cellulose and amylum could interact through non-covalent bonds.

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“…In addition, the HOMO-LUMO energy gap (ΔE) was also taken into account to determine the ability of each complex to transfer electrons using Eq. ( 4) [26].…”

Section: Complex Reactivity Analysismentioning

confidence: 99%

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

et al. 2022

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“…Chitosan blends with natural polymers, such as pectin, have gained popularity thanks to the accessibility and competitive material prices. Research conducting by Sari et al [225] reports that a membrane composed with pectin isolated from Cyclea Barbata Miers and chitosan with immobilized extract with Musa paradisiaca Linn (Banana) accelerates wound healing by up to 86.9% in a 10 days experiment.…”

Section: Chitosan Membranesmentioning

confidence: 99%

Chitosan as an Underrated Polymer in Modern Tissue Engineering

Kołodziejska¹,

Jankowska²,

Klak³

et al. 2021

Nanomaterials

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Chitosan is one of the most well-known and characterized materials applied in tissue engineering. Due to its unique chemical, biological and physical properties chitosan is frequently used as the main component in a variety of biomaterials such as membranes, scaffolds, drug carriers, hydrogels and, lastly, as a component of bio-ink dedicated to medical applications. Chitosan’s chemical structure and presence of active chemical groups allow for modification for tailoring material to meet specific requirements according to intended use such as adequate endurance, mechanical properties or biodegradability time. Chitosan can be blended with natural (gelatin, hyaluronic acid, collagen, silk, alginate, agarose, starch, cellulose, carbon nanotubes, natural rubber latex, κ-carrageenan) and synthetic (PVA, PEO, PVP, PNIPPAm PCL, PLA, PLLA, PAA) polymers as well as with other promising materials such as aloe vera, silica, MMt and many more. Chitosan has several derivates: carboxymethylated, acylated, quaternary ammonium, thiolated, and grafted chitosan. Its versatility and comprehensiveness are confirming by further chitosan utilization as a leading constituent of innovative bio-inks applied for tissue engineering. This review examines all the aspects described above, as well as is focusing on a novel application of chitosan and its modifications, including the 3D bioprinting technique which shows great potential among other techniques applied to biomaterials fabrication.

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“…Percentage of membrane porosity was calculated through Eq. (1), where ρp = polymer density (1.78 g/cm 3 ); and ρw = water density (1.0 g/cm 3 ) [1].…”

Section: Porosity Measurement Of Membranementioning

confidence: 99%

“…One of the methods to help the patient is the hemodialysis process. Currently, Membrane has been widely used as hemodialysis process to treat the patient who suffers a chronic kidney disease [1]. The membrane is a semipermeable thin layer that separates two phases (donor and acceptor).…”

Section: ■ Introductionmentioning

confidence: 99%

The Effect of Temperature, Sulfonation, and PEG Addition on Physicochemical Characteristics of PVDF Membranes and Its Application on Hemodialysis Membrane

et al. 2021

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Polyvinylidene fluoride (PVDF) membrane and its derivative have been investigated the permeation ability for creatinine and urea. The membrane was made by an inversion precipitation system in N,N-dimethyl acetamide (DMAc) and water as non-solvents. In this study, the modification of PVDF membrane permeability with PEG additives, CBT variations, and sulfonation was successfully carried out. The membrane solidification process was carried out on three variations of the coagulation bath temperature (CBT): 30, 45, and 60 °C. Eight types of membranes were characterized by using FT-IR and TGA/DSC, followed by the analysis of their porosity, hydrophilicity, water uptake, swelling degree, tensile strength, and permeability of creatinine and urea. The FT-IR spectra indicate that PVDF modification has been successfully carried out. The porosity, hydrophilicity, water uptake, and swelling degree values increase with the modification of functional groups. Furthermore, improvements in creatinine and urea permeability and clearances are achieved by increasing CBT and sulfonation in the PVDF/PEG membrane. The presence of sulfonate groups improves the membrane permeability through the interaction of intermolecular hydrogen with water and dialysate compounds. The existence of PEG as a porogen enhanced membrane porosity. Creatinine and urea clearance values increase from 0.29–0.58 and 6.38–20.63 mg/dL, respectively.

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The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane

Cited by 21 publications

References 62 publications

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Chitosan as an Underrated Polymer in Modern Tissue Engineering

The Effect of Temperature, Sulfonation, and PEG Addition on Physicochemical Characteristics of PVDF Membranes and Its Application on Hemodialysis Membrane

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