Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

Salahshoori, Iman; Golriz, Mahdi; Nobre, Marcos A.L.; Mahdavi, Shahla; Eshaghi Malekshah, Rahime; Javdani-Mallak, Afsaneh; Namayandeh Jorabchi, Majid; Ali Khonakdar, Hossein; Wang, Qilin; Mohammadi, Amir H.; Masoomeh Sadat Mirnezami, Seyedeh; Kargaran, Farshad

doi:10.1016/j.molliq.2023.123888

Cited by 31 publications

(4 citation statements)

References 576 publications

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“…To reduce the chance of tissue damage or inflammation and to eliminate the necessity for removal after application, biodegradable materials are favored for microneedles [301].…”

Section: Biodegradabilitymentioning

confidence: 99%

Revolutionizing Eye Care: Exploring the Potential of Microneedle Drug Delivery

Rojekar,

Parit,

Gholap

et al. 2024

Preprint

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Microneedle technology is a novel platform technology that revolutionizes ocular drug delivery and addresses critical challenges in the treatment of ocular diseases. Routine treatment methods, such as eye drops and intravitreal injections, suffer from low bioavailability and poor patient compliance. So, novel advanced platform technologies are required to overcome these challenges. Microneedle is a minimally invasive and promising alternative technique that helps precisely control drug delivery to targeted tissues and organs. This review investigates the potential impact of microneedle technology for eye care, underscoring recent advancements, underlying mechanisms, and emerging preclinical and clinical uses. Different types of microneedles, including solid, coated, dissolvable, and hollow, have demonstrated their potential and capability to bypass several barriers in the cornea and sclera. This ensures effective drug penetration and delivery. The current innovations in material science and fabrication methods have enhanced the safety and efficacy of microneedles, reducing discomfort and the chances of infections. These microneedle technologies offer sustained and controlled drug delivery, which could improve therapeutic outcomes for various disease conditions like age-related macular degeneration, glaucoma, diabetic neuropathy, etc. In the current review, recent preclinical and clinical studies emphasize microneedle-based ocular drug delivery's feasibility and potential benefits. These include improved pharmacokinetics, reduced dosing frequency, enhanced patient adherence, and, most importantly, microneedles offer versatile platforms for delivering a wide range of small and large molecules and gene therapies. Despite the exciting progress, obstacles such as regulatory barriers, scalability, and long-term biocompatibility persist. It will be essential to tackle these challenges through interdisciplinary research and partnerships to integrate microneedle technology into standard clinical use effectively. Ultimately, microneedle drug delivery offers a revolutionary method that has the potential to significantly enhance the treatment and results of ocular diseases, marking the dawn of a new era in eye care.

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“…To reduce the chance of tissue damage or inflammation and to eliminate the necessity for removal after application, biodegradable materials are favored for microneedles [301].…”

Section: Biodegradabilitymentioning

confidence: 99%

Revolutionizing Eye Care: Exploring the Potential of Microneedle Drug Delivery

Rojekar,

Parit,

Gholap

et al. 2024

Preprint

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“…These tools provide deep insights into how gum ratios affect emulsion properties, enabling precise evaluation of hydrocolloid synergies on the encapsulation and release of active ingredients like essential oils. Through kinetic and diffusion analyses, modeling aids in optimizing encapsulation matrices for better stability and specific release patterns, streamlining formulation processes, and minimizing trial-and-error testing [ 18 ]. This underscores the importance of modeling in developing efficient encapsulation solutions across the food, pharmaceutical, and cosmetic sectors, marking a critical step forward in encapsulation technology research.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Guar Gum and Xanthan Gum Influence on Essential Thyme Oil Emulsion Properties and Encapsulation Release Using Modeling Tools

Ribeiro,

Almeida,

Batista

et al. 2024

Foods

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This study explores the influence of hydrocolloid interactions between Guar Gum (GG) and Xanthan Gum (XG) on the stability and release dynamics of essential thyme oil emulsions. We systematically characterized six emulsions with varying GG and XG ratios, employing spray-drying techniques for the encapsulation process. The stability of the emulsions was quantitatively analyzed, revealing a marked decrease in stability rates correlated with higher initial emulsion activity (zero-order kinetic constant r = −0.972). Furthermore, this study demonstrated that emulsions with carefully optimized hydrocolloid ratios could achieve high encapsulation efficiency (74%) and controlled release profiles. Kinetic modeling and diffusion analyses elucidated that increased XG concentrations tend to reduce diffusivity, thereby enhancing emulsion stability. The effective diffusivity of the thyme oil within the emulsion matrix was determined to be within a range of 0.7 to 2.4 × 10−10 m2/s, significantly influencing release kinetics. The Pearson correlation matrix underlined a substantial negative association between emulsion activity and effective diffusivity (r = −0.740), indicating that denser hydrocolloid networks impede oil mobility. The findings conclusively establish that the interplay of GG and XG concentrations is pivotal in dictating the emulsion’s physicochemical properties, with denser networks formed by higher XG content leading to slower oil release rates and enhanced stability. This research provides critical insights for the design of encapsulated food and pharmaceutical products, highlighting the imperative of strategic hydrocolloid selection to realize specific functional attributes and performance criteria.

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“…Traditional pharmaceutical waste disposal methods, relying on experimental approaches, can be laborious and costly. Computational methodologies offer efficient alternatives, such as molecular simulation. − These tools predict adsorption processes, assess efficacy against pollutants, and expedite the adsorbent discovery, providing invaluable insights for environmental reparation. − Molecular simulation empowers researchers in the field of pharmaceutical pollutant removal to develop effective adsorbents and investigate their adsorption and physicochemical properties with incredible precision, paving the way for improved environmental remediation strategies and verifying experimental findings. ,− Salahshoori et al utilized carboxylic acid-functionalized MIL-53 (Al) for removing pharmaceutical pollutants through molecular simulations. Functionalization improved the adsorption affinity, demonstrating the potential of such MOFs as promising solutions for pollutant removal.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

Salahshoori,

Vaziri,

Jahanmardi

et al. 2024

ACS Appl. Mater. Interfaces

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The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short of effectively removing these emerging contaminants. Therefore, the development of high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore the potential of novel modified metal–organic frameworks (MOFs) in pharmaceutical pollutant removal, paving the way for the design of efficient wastewater treatment strategies. Utilizing UIO-66, a robust MOF, as the base material, we developed UIO-66 functionalized with chitosan (CHI) and oxidized chitosan (OCHI). These modified MOFs’ physical and chemical properties were first investigated through various characterization techniques. Subsequently, molecular dynamics simulation (MDS) and Monte Carlo simulation (MCS) were employed to elucidate the adsorption mechanisms of rosuvastatin (ROSU) and simvastatin (SIMV), two prevalent pharmaceutical pollutants, onto these nanostructures. MCS calculations demonstrated a significant enhancement in the adsorption energy by incorporating CHI and OCHI into UIO-66. This increased ROSU from −14,522 to −16,459 kcal/mol and SIMV from −17,652 to −21,207 kcal/mol. Moreover, MDS reveals ROSU rejection rates in neat UIO-66 to be at 40%, rising to 60 and 70% with CHI and OCHI. Accumulation rates increase from 4 Å in UIO-66 to 6 and 9 Å in UIO-CHI and UIO-OCHI. Concentration analysis shows SIMV rejection surges from 50 to 90%, with accumulation rates increasing from 6 to 11 Å with CHI and OCHI in UIO-66. Functionalizing UIO-66 with CHI and OCHI significantly enhanced the adsorption capacity and selectivity for ROSU and SIMV. Abundant hydroxyl and amino groups facilitated strong interactions, improving performance over that of unmodified UIO-66. Surface functionalization plays a vital role in customizing the MOFs for pharmaceutical pollutant removal. These insights guide next-gen adsorbent development, offering high efficiency and selectivity for wastewater treatment.

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Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

Cited by 31 publications

References 576 publications

Revolutionizing Eye Care: Exploring the Potential of Microneedle Drug Delivery

Revolutionizing Eye Care: Exploring the Potential of Microneedle Drug Delivery

Investigation of Guar Gum and Xanthan Gum Influence on Essential Thyme Oil Emulsion Properties and Encapsulation Release Using Modeling Tools

Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

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