DFT study on host-guest interaction in chitosan–amino acid complexes

Deka, Bhabesh; Bhattacharyya, Pradip

doi:10.1016/j.comptc.2017.03.036

Cited by 21 publications

(11 citation statements)

References 59 publications

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“…The DFT method was previously used in comprehensive research to study minor to large molecules [11][12][13]. However, due to its limitations, DFT studies on polymers usually use dimer structures [11,14]. Moreover, dimer structures can represent interactions with larger structures such as trimers and oligomers because their structure is not significantly different [15].…”

Section: ■ Introductionmentioning

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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Section: ■ Introductionmentioning

confidence: 99%

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

et al. 2022

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“…In this study, Highest Occupied Molecular Orbital (HOMO) -Lowest Unoccupied Molecular Orbital (LUMO) energy was calculated to determine the reactivity of a molecule in the process of electron transfer in PSMA hydrogel [12,22]. HOMO energy is related to the process of releasing or donating electrons (ionization energy, I), while LUMO energy is related to the electrons' receiving process (affinity energy, A) (Eq.…”

Section: Reactivity Of the Complexesmentioning

confidence: 99%

“…Natural Bond Orbital (NBO) Analysis NBO measurements were conducted to evaluate the charge distribution, interaction of electron delocalization, and type of interaction binding energy in PSMA and (H 2 O) n by second-order perturbation theory [12][13]15]. The calculation was conducted by NBO 7.0 software for PSMA-(H 2 O) n complexes.…”

Section: Reactivity Of the Complexesmentioning

confidence: 99%

“…The DFT computation can be used in various fields, such as medicine, environment, and energy. The computation can be carried out using small to large molecules such as β-Cyclodextrin and polymers [9][10][11][12][13]. Ferid's research team modeled the interactions that occur in the urea-water complex [10].…”

Section: ■ Introductionmentioning

confidence: 99%

“…Researchers also succeeded in explaining the interaction of the polyelectrolyte complex between alginate and chitosan dimers [15]. Interactions between dimer chitosan and essential amino acids were calculated to understand and predict drug delivery mechanisms by Deka and Bhattacharyya [12].…”

Section: ■ Introductionmentioning

confidence: 99%

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Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory

et al. 2021

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The high application of Poly(styrene-maleic acid) (PSMA) in an aqueous environment, such as biomedical purposes, makes the interaction between PSMA and water molecules interesting to be investigated. This study evaluated the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions between PSMA with water (PSMA−(H2O)n, n = 1–5). All calculations were executed using the density functional theory (DFT) method at B3LYP functional and the 6–311G** basis set. The energy interaction of PSMA–(H2O)5 complex was –56.66 kcal/mol, which is classified as high hydrogen bond interaction. The Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) energy gap decreased with the rise in the number of H2O molecules, representing a more reactive complex. The strongest hydrogen bonding in PSMA–(H2O)5 wasformed through the interaction on O72···O17–H49 with stabilizing energy of 50.32 kcal/mol, that analyzed by natural bond orbital (NBO) theory. The quantum theory atoms in molecules (QTAIM) analysis showed that the hydrogen bonding (EHB) value on O72···O17–H49 was –14.95 kcal/mol. All computational data revealed that PSMA had moderate to high interaction with water molecules that indicated the water molecules were easily transported and kept in the PSMA matrix.

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Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective

Assis

Lima

Andrade

et al. 2020

Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies

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DFT study on host-guest interaction in chitosan–amino acid complexes

Cited by 21 publications

References 59 publications

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose

Computational Evaluation of Intermolecular Interaction in Poly(Styrene-Maleic Acid)-Water Complexes Using Density Functional Theory

Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective

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