Insights into the dynamic interactions of RNase a and osmolytes through computational approaches

Ilyas, Ashal; Poddar, Nitesh Kumar; Borkotoky, Subhomoi

doi:10.1080/07391102.2023.2229445

Cited by 4 publications

(4 citation statements)

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“…In order to find more detailed data on the interactions between PECs and ampicillin at variable numbers of HA, binding free energy was calculated by the MM/PBSA method . The detailed analysis of binding free energies and energy components of the complexes is listed in Table .…”

Section: Resultsmentioning

confidence: 99%

“…Molecular mechanics/Poisson–Boltzmann surface area (MM-PBSA) analysis was performed according to published literature before . The g_mmpbsa tool plays a crucial role in determining the binding free energy of polyamine-polyanions such as chitosan-HA complexes by analyzing MD trajectories.…”

Section: Methodsmentioning

confidence: 99%

“…Molecular mechanics/Poisson–Boltzmann surface area (MM-PBSA) analysis was performed according to published literature before. 29 The g_mmpbsa tool plays a crucial role in determining the binding free energy of polyamine-polyanions such as chitosan-HA complexes by analyzing MD trajectories. In inhibitor screening, binding free energy calculations using the MM/PBSA method during postsimulation analysis have gained widespread use.…”

Section: Methodsmentioning

confidence: 99%

“…In order to find more detailed data on the interactions between PECs and ampicillin at variable numbers of HA, binding free energy was calculated by the MM/PBSA method. 29 The detailed analysis of binding free energies and energy components of the complexes is listed in Table 4. The results showed the drug to have stronger binding with larger negative free energy of binding about −21.21 kJ/mol in the case of HA_3 containing a lower number of HA.…”

Section: Formulation Development and Characterizationsmentioning

confidence: 99%

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Development, Evaluation, and Molecular Dynamics Study of Ampicillin-Loaded Chitosan–Hyaluronic Acid Films as a Drug Delivery System

Arısoy,

Bux,

Herwig

et al. 2024

ACS Omega

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Periodontitis is an inflammatory periodontal disease defined by the progressive loss of tissues surrounding the tooth. Ampicillin is an antibiotic for managing and treating specific bacterial infections, including periodontitis. Periodontal pockets occur due to periodontal disease progression and act as a natural reservoir that is easily reachable for the insertion of a delivery system, and the amount of drug to be released has a major role in the efficiency of treatment of the disease. Polyelectrolyte complexes (PECs), particularly those based on chitosan and hyaluronic acid combinations, offer a promising avenue to overcome the challenges associated with drug delivery. These complexes are both biodegradable and biocompatible, making them an optimal choice for enabling targeted drug delivery. This study centers on developing and assessing the structure and dynamic attributes of a drug−PEC system encompassing ampicillin and chitosan−hyaluronic acid components, which represents a targeted drug delivery system to better alleviate the periodontitis. To achieve this goal, we conducted experiments including weight and drug content uniformity, swelling ındex, drug release %, FT-IR and SEM analyses, and atomistic molecular dynamics simulations on the drug PECs loaded with ampicillin with varying amounts of hyaluronic acid. All simulations and the experimental analysis suggested that increased HA amount resulted in an increase in drug release % and swelling index. The simulation outcomes provide insights into the nature of the drug and PEC interactions alongside transport properties such as drug diffusion coefficients. These coefficients offer valuable insights into the molecular behavior of ampicillin−PEC drug delivery systems, particularly in the context of their application in periodontitis treatment.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Formulation Development and Characterizationsmentioning

confidence: 99%

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