Abstract
Drug delivery systems are constantly evolving and developing, as well as the search for promising and effective formulations for drug delivery. Computational simulation methods enable the development of complex systems, such as nanostructured lipid carriers (NLC), the understanding of interaction and dynamics between drug molecule and its transporter. In this work, aimed to simulate a NLC containing cupuassu fat triacylglycerols, carnauba wax and caprylic/capric acid triacylglycerol, stabilized with Tween 80 and Pluronic and ketoconazole enantiomer as drug was simulated. Initially, lipid mixtures were studied by Differential Scanning Calorimetry and X-ray diffraction. Subsequently, computational studies were carried out, among which Molecular Docking of ketoconazole to the lipid mixture and Molecular Dynamics of NLC system containing ketoconazole. From the results obtained it was possible to observe the main binding affinities of the drug and provide a better NLC formulation. It was also possible to propose a three-dimensional NLC model that was stable after molecular dynamics and ideal for future experimental studies.
Highlights
The search for new drug delivery systems (DDS) is boosted by the possibility of obtaining pharmaceutical forms with higher drug bioavailability, specific targeting, prolonged effect, controlled and constant release, low toxicity and good biodegradability, as well as being versatile and adaptable to various drugs (Puri, et al, 2009; Ramezani & Shamsara, 2016)
Best Differential Scanning Calorimetry (DSC) and X-ray Diffraction (XRD) results were established as a criterion to select the lipid matrix
DSC curves are demonstrated in Figure 1 and in addition, Table 3 shows data concerning melting temperature, on-set temperature and enthalpy
Summary
The search for new drug delivery systems (DDS) is boosted by the possibility of obtaining pharmaceutical forms with higher drug bioavailability, specific targeting, prolonged effect, controlled and constant release, low toxicity and good biodegradability, as well as being versatile and adaptable to various drugs (Puri, et al, 2009; Ramezani & Shamsara, 2016). Time and cost involved in the preliminary experimental tests are inconvenient factors for the preparation of formulations. In this way, Molecular Modeling and Computational Simulation have been highlighted as powerful tools for drug design. Computational models allow targeting promising formulations, anticipate molecular and biological properties, decrease the amount of test compositions, facilitate screening for formulation experimental design and optimize those that have already been developed but presented limitations (Carvalho, et al, 2003; Ramezanpour, et al, 2016; Sant’Anna, 2009). Computational simulations were performed for NLC in order to elucidate the three-dimensional structures, study molecular and electrostatic properties, as well as intermolecular interactions between drug and carrier. This study was subdivided in experimental section and computational section
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