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

Journal of Molecular Liquids, Год журнала: 2023, Номер 395, С. 123888 - 123888

Опубликована: Дек. 27, 2023

Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals' targeted and effective administration. However, the intricate interplay between formulations poses challenges their design optimization. Simulations have emerged as indispensable tools for comprehending these interactions enhancing DDS performance to address this complexity. This comprehensive review explores latest advancements simulation techniques provides detailed analysis. The encompasses various methodologies, including molecular dynamics (MD), Monte Carlo (MC), finite element analysis (FEA), computational fluid (CFD), density functional theory (DFT), machine learning (ML), dissipative particle (DPD). These are critically examined context of research. article presents illustrative case studies involving liposomal, polymer-based, nano-particulate, implantable DDSs, demonstrating influential simulations optimizing systems. Furthermore, addresses advantages limitations It also identifies future directions research development, such integrating multiple techniques, refining validating models greater accuracy, overcoming limitations, exploring applications personalized medicine innovative DDSs. employing like MD, MC, FEA, CFD, DFT, ML, DPD offer crucial insights into behaviour, aiding Despite advantages, rapid cost-effective screening, require validation addressing limitations. Future should focus on models, enhance outcomes. paper underscores contribution emphasizing providing valuable facilitating development optimization ultimately patient As we continue explore impact advancing discovery improving DDSs is expected be profound.

Язык: Английский

---

Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100275 - 100275

Опубликована: Июль 27, 2023

With increasing incidences of antifungal resistance, biofilm formation, and its predilection for vulnerable populations, Candida albicans have been reported to cause a wide range infections, from superficial skin irritations life-threatening systemic diseases. Therefore, understanding addressing the infections associated with has become an urgent imperative in realm global healthcare. As result, this study employed DFT calculations at DFT/ωB97XD/6–311++G (2d, 2p) level optimize geometric properties two compounds: (Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide (4-FBC) (Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC). Significantly, employing spectral analysis techniques such as FT-IR NMR, compounds were characterized identified. Additionally, (4-FBC 2-FBC) exhibited comparable reactivity stability, more promising potential water than gas phase. The Molecular Electrostatic Potential (MESP) density States (DOS) shed light on electrical characteristics intermolecular interactions occurring during chemical processes. Furthermore, natural bond orbital (NBO) provided insights into second-order perturbation energies presence intense interactions, evident order their concentrated interaction thus: 4-FBC_gas (668.34 kcal/mol) > 4-FBC _water (563.98 2-FBC _gas (978.64 Kcal/mol) 2-FBC_water (696.46 Kcal/mol). pharmacokinetics indicated favorable intestinal absorption, low distribution, cytotoxicity profiles, although required further optimization due slower clearance, enzyme immunotoxicity concerns. In addition, molecular docking revealed robust binding affinities significant conventional hydrogen bonds. optimal positions (best pose) complexes determined -8.7, -8.4, -8.3 kcal/mol, -8.6, -8.5, respectively, when interacting 4YDE, 3DRA, 1EAG. These findings provide strong evidence supporting pharmacological suitability effective choices inhibiting treating albicans.

Язык: Английский

---

A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 173, С. 108109 - 108109

Опубликована: Янв. 8, 2024

Язык: Английский

---

Computer-aided nanodrug discovery: recent progress and future prospects

Chemical Society Reviews, Год журнала: 2024, Номер 53(18), С. 9059 - 9132

Опубликована: Янв. 1, 2024

Nanodrugs, which utilise nanomaterials in disease prevention and therapy, have attracted considerable interest since their initial conceptualisation the 1990s. Substantial efforts been made to develop nanodrugs for overcoming limitations of conventional drugs, such as low targeting efficacy, high dosage toxicity, potential drug resistance. Despite significant progress that has nanodrug discovery, precise design or screening with desired biomedical functions prior experimentation remains a challenge. This is particularly case regard personalised precision nanodrugs, require simultaneous optimisation structures, compositions, surface functionalities nanodrugs. The development powerful computer clusters algorithms it possible overcome this challenge through

Язык: Английский

---

Functionalized (–HCO, –OH, –NH2) Iridium-doped graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations

Journal of Molecular Liquids, Год журнала: 2023, Номер 383, С. 122068 - 122068

Опубликована: Май 21, 2023

Язык: Английский

---

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Journal of Molecular Graphics and Modelling, Год журнала: 2023, Номер 124, С. 108551 - 108551

Опубликована: Июнь 29, 2023

Язык: Английский

---

Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand

Journal of Molecular Structure, Год журнала: 2023, Номер 1292, С. 136049 - 136049

Опубликована: Июнь 27, 2023

Язык: Английский

---

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Июнь 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Язык: Английский

---

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

ACS Omega, Год журнала: 2024, Номер 9(23), С. 25203 - 25214

Опубликована: Май 30, 2024

Herein, attempts were made to explore the adsorption prospective of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocarriers toward temozolomide (TMZ) anticancer drug. A systematic investigation TMZ over was performed by using quantum chemical density functional theory (DFT). The favorability Be12O12 B12N12 loading investigated through A↔D configurations. Substantial energetic features proposed configurations confirmed negative (Eads) energy values up −30.47 −26.94 kcal/mol for TMZ•••Be12O12 •••B12N12 complexes within configuration A, respectively. As per SAPT results, dominant contribution beyond studied adsorptions found electrostatic forces (Eelst = −100.21 −63.60 TMZ•••B12N12 •••Be12O12 respectively). a result adsorption, changes in molecular orbitals followed alterations global reactivity descriptors observed. Various intermolecular interactions assessed QTAIM analysis. Notably, favorable process also observed under effect water with (Eadssolvent) reaching −28.05 −22.26 drug efficiency further examined analyzing IR Raman spectra. From sustained delivery point view, release pattern from nanocarrier surface recovery time calculations. Additionally, significant role doping heavy atoms (i.e., MgBe11O12 AlB11N12) on compared pure analogs B12N12). obtained data thermodynamic calculations highlighted that doped spontaneous exothermic. emerging findings provide theoretical base future works related applications process, especially

Язык: Английский

---

Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight

Surfaces and Interfaces, Год журнала: 2024, Номер 51, С. 104779 - 104779

Опубликована: Июль 20, 2024

Nanomaterials for drug detection are crucial in pharmaceutical research, especially cancer therapy applications like nitrosourea. The purpose of this work was to examine the sensitivity Al24N24 and B24N24 nanocages nitrosourea by using density functional theory (DFT). Different analyses were performed such as adsorption energy (Eads) studies, frontier molecular orbitals (FMOs), natural bond (NBO), global indices reactivity, UV-Vis electrostatic potential (MEP), non-covalent interaction (NCI), quantum atoms molecules (QTAIM) sensor mechanism. on shows highest values energies with value −59.239, −55.986, −51.019 kcal/mol O/6m-AN, plan/6m-AN, plan/8m-AN respectively. On other hand, complexes show fewer notable presence plan/6m-BN, O/4m-BN, plan/8m-BN that have −11.064, −10.983, −10.064 gap decrease from 4.120 eV 6.493 respectively bare nanocage showing these cages (NUr) detection. FMOs studies reveal among all designed lowest is present O/4m-AN having a 2.913 eV. Moreover, reactivity suggest increase softness 0.2427 0.3433 O/4m-AN. Similarly, also increases 0.1540 cage 0.3012 O/B-BN. Sensitivities NUr O/B-BN, plan/6m-BN 0.896, 0.870, 0.834 0.815 recovery time BN very short 7.53 × 10-12 s O/N-BN. Topological analysis predict nature between AN nanocages. electrical conductivity increased after process. 4.41 1012 S/m due low 2.91 mechanism reflects high narrow gaps. Thus, could be fine candidate delivery vehicle treat cancer.

Язык: Английский

---