Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

Karjiban, Roghayeh Abedi; Basri, Mahiran; Rahman, Mohd Basyaruddin Abdul; Salleh, Abu Bakar

doi:10.3390/ijms13089572

Cited by 23 publications

(8 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Specifically, molecular dynamics (MD) simulation has proven powerful in providing molecular-level insight into drug-expedient interactions, particularly in those aspects not able to be readily explored by routine experimental techniques [39,41,42]. There are intriguing success stories of MD simulations use in drug formulation research, having provided insights into the location and mode of distribution of drug molecules in the vehicles [42], morphology of drug-loaded particles [43], aggregation behavior and mechanism of toxicity of drugs in presence of excipients [44], mechanisms, driving forces, and loading efficiency of drug encapsulation in carriers [45,46], and efficiency of particular formulations for solubilized drug delivery [46,47]. These studies have attracted attention to the MD simulations as a promising approach to optimal engineering of drug delivery systems [38,39,41,47].…”

Section: Introductionmentioning

confidence: 99%

Solubilization Behavior of Polyene Antibiotics in Nanomicellar System: Insights from Molecular Dynamics Simulation of the Amphotericin B and Nystatin Interactions with Polysorbate 80

et al. 2015

View full text Add to dashboard Cite

Amphotericin B (AmB) and Nystatin (Nys) are the drugs of choice for treatment of systemic and superficial mycotic infections, respectively, with their full clinical potential unrealized due to the lack of high therapeutic index formulations for their solubilized delivery. In the present study, using a coarse-grained (CG) molecular dynamics (MD) simulation approach, we investigated the interaction of AmB and Nys with Polysorbate 80 (P80) to gain insight into the behavior of these polyene antibiotics (PAs) in nanomicellar solution and derive potential implications for their formulation development. While the encapsulation process was predominantly governed by hydrophobic forces, the dynamics, hydration, localization, orientation, and solvation of PAs in the micelle were largely controlled by hydrophilic interactions. Simulation results rationalized the experimentally observed capability of P80 in solubilizing PAs by indicating (i) the dominant kinetics of drugs encapsulation over self-association; (ii) significantly lower hydration of the drugs at encapsulated state compared with aggregated state; (iii) monomeric solubilization of the drugs; (iv) contribution of drug-micelle interactions to the solubilization; (v) suppressed diffusivity of the encapsulated drugs; (vi) high loading capacity of the micelle; and (vii) the structural robustness of the micelle against drug loading. Supported from the experimental data, our simulations determined the preferred location of PAs to be the core-shell interface at the relatively shallow depth of 75% of micelle radius. Deeper penetration of PAs was impeded by the synergistic effects of (i) limited diffusion of water; and (ii) perpendicular orientation of these drug molecules with respect to the micelle radius. PAs were solvated almost exclusively in the aqueous poly-oxyethylene (POE) medium due to the distance-related lack of interaction with the core, explaining the documented insensitivity of Nys solubilization to drug-core compatibility in detergent micelles. Based on the obtained results, the dearth of water at interior sites of micelle and the large lateral occupation space of PAs lead to shallow insertion, broad radial distribution, and lack of core interactions of the amphiphilic drugs. Hence, controlled promotion of micelle permeability and optimization of chain crowding in palisade layer may help to achieve more efficient solubilization of the PAs.

show abstract

Section: Introductionmentioning

confidence: 99%

Solubilization Behavior of Polyene Antibiotics in Nanomicellar System: Insights from Molecular Dynamics Simulation of the Amphotericin B and Nystatin Interactions with Polysorbate 80

et al. 2015

View full text Add to dashboard Cite

show abstract

“…(1) behavior of the nanoparticle in the bloodstream and the protective polymer corona, (2) drug loading and release and (3) nanoparticle interaction with lipid membranes and entry into the cell. We would like to here alert the reader to the fact that there are other reviews of aspects of the use of computational Drugs, theirs applications, and references 5-flouracil -anti-cancer drug (Barraza et al, 2015;Kacar, 2019) Albendazole -anti-worm drug (Rodríguez-Hidalgo et al, 2011) Amphotercin B -antifungal drugs (Mobasheri et al, 2016) Anakinra -used in arthritis therapy (Liebner et al, 2014) Camptothecin -chemotherapy agent (Ansari et al, 2018;Alinejad et al, 2020) Carmustine -chemotherapy agent (Wolski et al, 2017a;Mortazavifar et al, 2019) Chlortetracycline -antibiotic (Dowlatabadi et al, 2019) Cisplatin -chemotherapy agent (Panczyk et al, 2013) Curcurbitacin drug families (Patel et al, 2010a) Cyclosporine -immunosuppressant (Tokarský et al, 2011) Dicolofenac -anti-inflammatory agents (Karjiban et al, 2012) Doxorubicin -chemotherapy agent (Guo et al, 2010(Guo et al, , 2012bYang et al, 2012;Yang C. et al, 2019;Yang Y.-L. et al, 2019;Zhang et al, 2012Zhang et al, , 2014Zhang et al, , 2018Nie et al, 2013;Shan et al, 2014;Izadyar et al, 2016;Rungrotmongkol and Poo-arporn, 2016;Wolski et al, 2017bWolski et al, , 2018Wolski et al, , 2019Hu et al, 2017;Mousavi et al, 2018;Kordzadeh et al, 2019;Alinejad et al, 2020;Exner and Ivanova, 2020;…”

Section: Molecular Dynamics Simulation Applied To Nanomedicinementioning

confidence: 99%

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Bunker

Róg

2020

Front. Mol. Biosci.

View full text Add to dashboard Cite

In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.

show abstract

“…Improved shelf life, sustained released up to six days, and no release burst of paclitaxel was observed in palm oil lipid nanoemulsion, suggesting high efficacy on cancer cells, compared to the commercially available drug [77]. The stability of nanoemulsion can be analyze by observing the physical changes of the liquid formulations including sedimentation, phase separation, creaming, coalescence or flocculation during the tested period [76][77][78][79][80][81][82][83][84][85][86][87][88].…”

Section: Palm Oil Lipid-based Nanoformulation As a Carrier Systemmentioning

confidence: 99%

An Overview of the Oil Palm Industry: Challenges and Some Emerging Opportunities for Nanotechnology Development

2020

View full text Add to dashboard Cite

The increase in the world’s oil demand due to the rise of the global population urges more research into the production of sustainable vegetable oilseeds, among which palm oil is the most suitable candidate as it is the most efficient oilseed crop in the world. In an effort to drive the oil palm industry in the areas of food safety and security nanotechnology could offer a sustainable alternative. However, the utilization of nanotechnology in the oil palm industry is still limited. In this review, we aim to encourage the researchers to fully utilize nanotechnology as an alternative solution to tackle the challenges faced by the oil palm industry. Moreover, we also aim to highlight the opportunities for nanotechnology development in oil palm-based related research. The major points are as follows: (1) Nanosensing enables real-time monitoring of plantation status and crop progression, including soil, water and nutrient management, early pest/disease detection, and the spreading of pests/diseases. The use of nanosensing conveniently extends into advanced breeding topics, such as the development of disease-tolerant plants; (2) Nanotechnology could be the answer for the development of integrated management of pest and disease. Active agricultural ingredients can be entrapped or encapsulated into nanocarrier systems to improve their solubility, stability, enhance their efficient delivery to site-specific targets, with longer shelf life, and consequently improved efficacy; (3) Valuable nanomaterials can be isolated and generated from oil palm biomass waste. The utilization of oil palm biomass waste could overcome the issue of the massive production of waste in the oil palm industry and palm oil mills, where oil only accounts for 10% of the biomass, while 90% is comprised of the generated biowastes. (4) Palm oil can be utilized as a green alternative as a capping and stabilizing agent in the biosynthesis of metallic and non-metallic nanoparticles. In addition, nanoemulsion formulations using palm oil in drug delivery systems offer advantages such as low toxicity, enhance bioavailability and solubility of the drugs, apart from being inexpensive and environmentally friendly.

show abstract

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

Cited by 23 publications

References 47 publications

Solubilization Behavior of Polyene Antibiotics in Nanomicellar System: Insights from Molecular Dynamics Simulation of the Amphotericin B and Nystatin Interactions with Polysorbate 80

Solubilization Behavior of Polyene Antibiotics in Nanomicellar System: Insights from Molecular Dynamics Simulation of the Amphotericin B and Nystatin Interactions with Polysorbate 80

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

An Overview of the Oil Palm Industry: Challenges and Some Emerging Opportunities for Nanotechnology Development

Contact Info

Product

Resources

About