Drug Adsorption Research Articles

Determining the nanostructure and main axis of gly-his-gly fibrils using the amide I’ bands in FTIR, VCD, and Raman spectra

The zwitterionic tripeptide glycyl-histidine-glycine (GHG) has been shown to self-assemble into visible crystalline fibrils that form a gel-supporting network with a very high storage modulus. Here we elaborate on the theory and experimental setup behind our novel approach employed to determining the main fibril axis for these gel-forming fibrils by simulating the amide I band profile for infrared absorption (IR), vibrational circular dichroism (VCD), and visible Raman scattering. We also highlight that combining these three vibrational spectroscopies can help in validating structures that are solved using powder x-ray diffraction analysis (PXRD). The PXRD analysis yielded a GHG fibril unit cell with P21 symmetry containing two peptide monomers and two water molecules. The monomers adopt a conformation reminiscent of the distorted polyproline II conformation obtained for tri-lysine in aqueous solution. Stabilization occurs primarily through peptide-peptide intermolecular hydrogen bond interactions, while the role of water in peptide hydration is minimal. The comparison of simulated and experimental amide I’ band profiles suggests that the xz plane of the crystal unit cell is being predominantly probed in the experimental IR and VCD spectra, with the x axis of the unit cell pointing in the direction of the main fibril axis. The monomer peptide in the unit cell interacts with six adjacent peptides forming hydrophobic channels by edge-to-face and parallel-displaced ππstacking in the y direction. These cores are further stabilized by a plethora of intermolecular interactions in the x and z directions. Our result suggests that the hydrophobic xz-surfaces would be a good target for the adsorption of hydrophobic drugs.

Ibuprofen adsorption and detection of pristine, Fe–, Ni–, and Pt–doped boron nitride nanotubes: A DFT investigation

The main challenge has been focused on ibuprofen drug detection and adsorption of boron nitride nanotube (BNNT) doping with transition metal (TM = Fe, Ni, and Pt) atoms using the density functional theory calculation in gas and water phases. The geometrical structures, adsorption energies, solvation energies, and electronic properties were examined. The optimized geometries show that the ibuprofen molecule oriented itself at different bond distances and angles with respect to BNNT surface. The calculated results display exothermic adsorption processes for all ibuprofen/BNNT and ibuprofen/TM–doped BNNT complexes. Ibuprofen molecule can absorb on the Fe–, Ni–, and Pt–doped BNNTs via a stronger interaction than those of pristine BNNT in both gas and water phases in which the Fe doping on N site of BNNT shows the strongest interaction with ibuprofen molecule. The H (head) site of ibuprofen molecule to BNNT surface shows stronger interaction than M (middle) and T (tail) sites. The short of adsorption distance and the large of charge transfer correspond to the high adsorption strength of TM–doped BNNTs toward ibuprofen molecule. Charge analysis confirms the partial charge transfer occurring from the ibuprofen molecule to the BNNTs. The solvation energies in water solution reveal that the ibuprofen molecule adsorbed on TM–doped BNNTs is more soluble than pristine BNNT. The work functions of BNNTs are reduced by ibuprofen adsorption. A short recovery times and suitable desorption temperatures are observed for the ibuprofen desorption on pristine BNNT and TM–doped BNNT surfaces. After ibuprofen adsorption, the energy levels and energy gaps of Fe–, Ni–, and Pt–doped BNNTs are changed in which Ni doping on B atom of BNNT displays the largest change. The quantum molecular characteristics of BNNT will be changed after ibuprofen adsorption. The orbital distributions are occurred around the ibuprofen molecule and doping site. The alteration in the density of states for TM–doped BNNT is considerably more pronounced compared to the pristine BNNT. Drawing from the achieved outcomes, it can be inferred that when employed for the delivery of ibuprofen in biological media, Fe–, Ni–, and Pt–doped BNNTs exhibits the greater suitability for the adsorption and detection of the ibuprofen molecule compared to pristine BNNT.

A DFT study of sulforaphane adsorption on the group III nitrides (B12N12, Al12N12 and Ga12N12) nanocages

In this paper, the adsorption behavior of group III nitrides (B12N12, Al12N12, and Ga12N12) nanocages to sulforaphane (SF) anticancer medicine were studied by density functional theory (DFT). The adsorption energy, solvation energy, desorption time and related quantum molecular descriptors were calculated in neutral and acidic solutions. When the drugs were adsorbed to nanocages, the structure of nanocages and drugs changed after adsorption, indicating that the process was effective adsorption. The adsorption energy and solvation energy of the complexes created after adsorption were negative values, which indicated that the structure of complexes formed by adsorption were stable. According to charge decomposition analysis (CDA) and natural bonding orbitals (NBO), drugs act as charge donors and nanocages act as charge acceptors, so that the charge flows from drugs to nanocages. Thermodynamic calculations demonstrate that drugs adsorption on nanocages is a spontaneous exothermic process. The calculation of quantum molecular descriptors confirmed that drugs adsorption on nanocages increased the chemical reactivity and solubility of drugs, which facilitated its transfer in biological fluids. Both interaction region index (IRI) and topological analysis of atom in molecule (AIM) revealed Van Der Waals interaction between drugs and nanocages. Protonation studies demonstrated that acidic circumstances could improve the polarity of complexes, increase the solvation effect, and boost drugs release in target cancer cells. The results of this work indicate that X12N12(X = B, Al, Ga) nanocages can be used as the delivery vehicle of SF drug. Communicated by Ramaswamy H. Sarma

The Use of Biochar for the Removal of Erythromycin Residues from Aqueous Environment

The presence of residual antibiotics in soil and water ecosystems has harmful effects on the environment, ecological food chain, and human health. It is also a driving factor for bacterial antibiotic resistance. Erythromycin is an antibiotic found in the water bodies in several countries due to improper disposal or inefficient wastewater treatment. Biochar is an adsorbent material prepared by the pyrolysis of discarded waste items including food and garden waste that could provide a cost-effective and efficient method for eliminating antibiotics from wastewater. This study evaluated whether biochar is successful in removing the antibiotic erythromycin from an aqueous environment through adsorption. It also investigated whether various factors such the pH of the aqueous environment or the concentration of erythromycin impacted its adsorption. Lastly, it was compared to commercially available activated charcoal to determine which material adsorbs erythromycin more effectively. The biochar is obtained from the pyrolysis of solid domestic waste including food, paper, and garden waste at 300°C. All experiments were conducted over three hours at neutral pH and the adsorption onto 1.0 g (±1 mg) of biochar was calculated in mg/g. The solutions were continuously stirred at 200 rpm and the temperature was set to 23°C. Samples were analysed using reverse-phase high-performance liquid chromatography (HPLC) at 210 nm using a mixture of methanol-water at alkaline pH (80:20, v/v) as a mobile phase. It was found that the highest concentration of erythromycin, 100 mg/L showed a better adsorption capacity (3.71 mg/g) compared to samples at a concentration of 50 mg/L (1.90 mg/g) and 25 mg/L (0.95 mg/g). In addition, samples obtained from the neutral (pH 7) solution showed slightly greater drug adsorption in comparison to samples obtained from the acidic (pH 5) and alkaline (pH 9) solutions. Lastly, biochar was more effective than activated charcoal in adsorbing erythromycin where a 1.0 g of biochar adsorbed almost twice the amount of the drug. Overall, this study suggested the use of a biochar prepared from discarded materials as a simple cost-effective additional method for removing erythromycin from water which could be further optimised or combined with another method achieve a full elimination.

Green wastewater treatment of repurposed COVID-19 therapy (levofloxacin) using synthesized magnetite pectin nanoparticles, comparison with mesoporous silica nanoparticles

RationaleAntibiotics have been detected worldwide in the aquatic environment. Moreover, certain classes of antibiotics have been repurposed for the management of COVID-19, which increased their use and presence in wastewater. Their occurrence even in low concentrations leads to the development of antibiotic resistance.MethodologyMagnetite pectin nanoparticles (MPNP) were fabricated and compared to an established model of mesoporous silica nanoparticles (MSNP). Our studied adsorbate is levofloxacin, a fluoroquinolone antibiotic, commonly used in managing COVID-19 cases.ResultsThe influence of various factors affecting the adsorption process was studied, such as pH, the type and concentration of the adsorbent, contact time, and drug concentration. The results illustrated that the optimum adsorption capacity for antibiotic clearance from wastewater using MPNP was at pH 4 with a contact time of 4 h; while using MSNP, it was found to be optimum at pH 7 with a contact time of 12 h at concentrations of 10 µg/mL and 16 g/L of the drug and nanoparticles, respectively, showing adsorption percentages of 96.55% and 98.89%. Drug adsorption equilibrium data obeyed the Sips isotherm model.Discussion and conclusionHPLC assay method was developed and validated. The experimental results revealed that the MPNP was as efficient as MSNP for removing the antibacterial agent. Moreover, MPNP is eco-friendly (a natural by-product of citrus fruit) and more economic as it could be recovered and reused. The procedure was evaluated according to the greenness assessment tools: AGREE calculator and Hexagon-CALIFICAMET, showing good green scores, ensuring the process’s eco-friendliness.

Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen

Emerging environmental contaminants have become a crucial environmental issue because of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti-inflammatory drug, is frequently detected in water sources. Therefore, its removal using various adsorbents has drawn great interest. Herein, the structural, electronic, energetic, and optical properties of pristine oxo-triarylmethyl (oxTAM) and transition metal-doped oxo-triarylmethyl (TM@oxTAM, TM = Sc, Ti, V, Cr, and Mn) for adsorption of the IBU drug were investigated using density functional theory (DFT) calculations implemented in Gaussian and VASP codes. Frontier molecular orbital (FMO), density of states (DOS), and electronic band structure results demonstrated that transition metal-doped oxTAM causes a significant reduction in the energy band gap (Eg) value of pristine oxTAM, with the highest decrease (30.14 %) in the case of Mn@oxTAM. It was found that transition metal doping onto oxTAM leads to an increase in the adsorption energies (1.20–2.64 eV) and charge density between transition metal and IBU. Natural bond orbital (NBO) analysis revealed that charge was effectively transferred from the IBU towards the transition metal, which was further analyzed by charge decomposition analysis (CDA). Furthermore, quantum theory of atoms in molecules (QTAIM), interaction region indicator (IRI), electron localization function (ELF), and radial distribution function (RDF) analyses revealed that the IBU is adsorbed on the Sc@oxTAM surface via covalent interactions, while electrostatic with partially covalent interactions are dominated in other IBU/TM@oxTAM complexes. The results suggest that TM doping on the oxTAM provides a new insight for developing photocatalyst-based covalent organic frameworks (COFs) to remove emerging pollutants in wastewater.

Practical Manipulation for the Preparation of Mesoporous Silica Nanoparticles for Drug Delivery Vehicles.

Optimization of MSNs is the most important process for efficient and safe drug delivery systems. In this study, the physicochemical properties of MSNs were evaluated using various compositions of individual reagents. MSNs were synthesized according to a modified Stöber method. The physicochemical properties of MSNs were evaluated. Spherical uniform particles were observed in the scanning electron microscope (SEM) and transmission electron microscopy (TEM) image and the meso-structure of MSNs was confirmed. The amorphous and specific hexagonal structure of MSNs was confirmed through Xray diffraction (XRD) and SAXRD. The particle size and surface area according to changes in amounts of reagents ranged from 34.5 ± 2.3 to 216.0 ± 17.1 nm and from 549.79 to 1154.26 m2/g, respectively. A linear relationship was found between the surface area of MSNs and the adsorption rate of methylene blue (MB). MSNs exhibited no apparent cytotoxic effect on Caco-2 cell up to 200 μg/mL. The amounts of tetramethyl ammonium silicate and tetraethyl ortho silicate (TEOS), NaOH, and hexadecyl trimethyl ammonium bromide (CTAB) were adjusted to control the particle size and surface area of MSNs, and it was found that the amounts of synthetic reagents affected the physicochemical properties such as particle size and surface area of MSNs. MSNs with a large surface area adsorbed a large amount of MB. These results indicated that drug adsorption is related to the surface area of MSNs. MSNs did not show cytotoxicity to Caco-2 cells. MSNs may be a promising nanomaterial that could be applied as a carrier for various drugs.

Hydrogel containing mPEG-PLGA nanoparticles for the vaginal delivery of saquinavir mesylate against HIV infection

Saquinavir mesylate (SQV) is a protease inhibitor commonly employed for the treatment of human immunodeficiency virus-1 infection. It is generally administered orally as tablets in combination with other antiviral drugs. Another promising route of administration can be represented by the vaginal one through topically applied formulations. This delivery can reduce the first-pass effect in the case of systemic drug adsorption or prevent HIV infection. We propose the formulation of a Carbopol® 974 (C974) hydrogel containing biodegradable mPEG-PL(L)GA nanoparticles (NPs) for the vaginal delivery of SQV, intended both as a prevention and a therapeutic strategy. mPEG-PL(L)GA NPs were incorporated into the C974 polymeric matrix, leading to a reduction of the hydrogel consistency dependent on NPs and C974 concentrations. Despite the moderate drug loading into NPs, the presence of the NPs had an impact on the in vitro release of the drug from the hydrogel at pH 5.5 using immersion cells. A higher amount of the drug was released, probably due to the effect of NPs in promoting the incorporation of the drug into the hydrogel at a high SQV dose. These findings can be useful for the development of topically applied hydrogels for SQV delivery, possibly having improved in vivo therapeutic outcomes.

Aquasomal drug delivery system: A special emphasis on the formulation techniques and applications

Introduction: Aquasome is a self-assembled nanoparticulate carrier system with three layers. The system is made up of a polyhydroxy oligomer-coated inner nanocrystalline solid core. Adsorbed on the coated layer are drug molecules or biochemically active compounds. Self-assembly in this sense refers to the independent formation of molecules into organised, long-lasting, and non-covalently bonded patterns.This paper gives an overview of aquasome formation, covering structural properties, formulation methodologies, and the benefits and drawbacks of this novel drug delivery technology. The article primarily addresses the formulation processes used to create self-assembled nanostructures and their various possible applications. Method: Several online databases, including Science Direct, Medline, Web of Science, Google Scholar and Scopus, were used in the literature search. The datasets were searched for entries of studies up to July, 2023. The review paper especially addresses many elements of aquasome formation by various researchers employing methods/modified techniques such as co-precipitation, self-precipitation, sputtering, and and so forth. It also illustrates a variety of fields of therapy in which aquasome has been recognised to have a major influence, such as oxygen and extract carrier. Results: The solid core is responsible for providing structural stability, while the oligomeric coating is crucial for safeguarding against dehydration and stabilising the bioactive molecules. This biodegradable drug delivery vehicle at the nanoscale level exhibits a tendency to accumulate in the liver and muscles. The non-modification of drug adsorption onto the aquasome surface facilitates prompt pharmacological response by allowing unobstructed receptor recognition at the action site. Conclusions: Aquasome, a three-layered self-assembled molecule, is a simple yet new drug delivery system with promising carrier potentials to increase the solubility and bioavailability of poorly soluble drugs. Despite a host of challenges, such as time consumption, sophisticated processes, safety, and expensive research costs, aquasome may emerge as an alternative vesicular carrier in the future.

Hemoperfusion in anesthesia and intensive care medicine: benefits, risks, and evidence for different systems

Hemoperfusion is atechnique for the extracorporeal elimination of endogenous and exogenous toxins and harmful mediators by adsorption. It can be used as astand-alone device, as part of aheart-lung machine or extracorporeal membrane oxygenation (ECMO) or, as is currently the case, integrated into akidney replacement procedure. In the meantime, various suppliers offer devices with different technologies. The aim of this work was to evaluate the benefits, risks and evidence of the different systems, how they work and for which indications they are approved in Germany. To achieve this goal, anarrative assessment of the existing literature and guidelines for different indications was performed. The focus was on in vivo studies. In principle, adistinction must be made in adsorption techniques between pure adsorption and the combination as adsorption and kidney replacement therapy. The adsorbers available in Germany include Cytosorb®, HA-330, Seraph®-100 and Toraymyxin. Combined procedures (adsorption and kidney replacement) are offered with coupled plasma filtration and adsorption (CPFA) and oXiris®. Most adsorbers have been developed for cytokine and endotoxin removal in patients with sepsis; however, to date, no randomized controlled trial (RCT) has demonstrated asurvival benefit when using hemoperfusion. Therefore, the S3 guidelines for treatment of sepsis and the surviving sepsis campaign guidelines advise against its routine use. When the corona pandemic began, hemoperfusion was considered as apromising therapeutic approach. Cytosorb®, Seraph®-100, and oXiris® received emergency approval by the FDA to be used in critically ill patients with COVID-19, so questions arose about the appropriateness and importance of its use; however, the data generated did not show positive results, so its use cannot be recommended routinely either. In addition, they are not mentioned as atreatment option in the current guidelines. The use of adsorption procedures in patients with liver failure and rhabdomyolysis has only been rudimentarily studied, so any evidence is currently lacking. The only adsorber that has CE approval in Germany for both applications is Cytosorb®. In the next few years, studies will have to follow that investigate the efficacy and thus either justify or refute the use in clinical routine. Hemoperfusion procedures are used in the heart-lung machine as part of cardiac surgery for either cytokine or anticoagulant adsorption. No congruent data are available to support the use for the elimination of cytokines. If emergency cardiac surgery is required in apatient with pre-existing anticoagulation, hemoperfusion procedures can be used to prevent bleeding complications. Cytosorb® has CE approval for this indication. All available techniques are nonselective adsorption processes, so that adsorption of known and unknown substances can occur. Unintentional adsorption of drugs, such as various anti-infective agents is arelevant risk, especially when used in patients with sepsis. Various adsorption systems can eliminate different known and unknown substances. Currently, there is alack of evidence for all indications and systems to justify their routine use except in clinical trials. Future clinical trials should evaluate the potential benefits but also dangers, so that in the meantime the routine use can be justified or arecommendation against the use can be given.

PH-responsive anticancer drug delivery systems: Insights into the enhanced adsorption and release of DOX drugs using graphene oxide as a nanocarrier

pH-responsive anticancer drug delivery systems have garnered significant attention as effective platforms for targeted drug release. Graphene oxide (GO) has emerged as a promising nanocarrier due to its unique properties, including pH responsiveness, large surface area, and tunable surface chemistry. In this study, we explore the adsorption and release behavior of doxorubicin (DOX) drugs in GO nanocarriers compared to pure graphene using molecular dynamics simulations. Our findings reveal that the adsorption and releasing of DOX in GO nanocarriers are superior to pure graphene, demonstrating the advantages of graphene oxidation in drug delivery systems. The presence of oxygenated functional groups on GO enhances drug loading efficiency and stability. The pH-responsive behavior of GO enables controlled drug release, triggered by the acidic environment of tumor tissues. These insights highlight the suitability of GO nanocarriers and their potential for the development of efficient and targeted drug delivery systems. Molecular dynamics simulations provide valuable mechanistic understanding of drug encapsulation and release, contributing to the design and optimization of pH-responsive drug delivery systems.

Use of recombinant S1 protein with hFc for analysis of SARS-CoV-2 adsorption and evaluation of drugs that inhibit entry into VERO E6 cells

The significant number of deaths and infection caused by the new coronavirus SARS-CoV-2 has created an urgent demand for effective and readily available drugs for the treatment of COVID-19. However, the requirements for biosafety level 3 (NB-3) laboratories for experiments with the virus has made it very challenging for such research to meet this demand. It is known that angiotensin-converting enzyme 2 (ACE2), located on the surface of host cells, serves as the viral receptor for the spike (S) protein of SARS-CoV-2. This protein is a tetramer subdivided into S1 and S2 regions, with the former containing the receptor-binding domain (RBD). Therefore, drugs that interfere with the interaction between the spike and the receptor (as well as accessory proteins) or suppress their expression could inhibit the entry and spread of SARS-CoV-2 between cells. In this context, we standardized the use of recombinant SARS-CoV-2 S1 Protein with hFc (human Fc) for the analysis of binding in VERO E6 cells by flow cytometry, aiming to provide a new tool for identifying drugs and neutralizing antibodies, thus eliminating the need for NB-3 laboratories. Because minocycline (MCL), nimesulide (NMS), and berberine (BBR) have effects related to the ACE2 receptor, inhibit inflammation, and do not suppress the adaptive immune response (crucial for patient recovery), we investigated whether these drugs prevent the absorption of the spike protein into the host cell. For this purpose, we used VERO E6 cells under control conditions, pre-treated with these drugs and exposed to recombinant SARS-CoV-2 S1 Protein with hFC. We found that an exposure time of 30 min and a concentration of 10 μg/mL of spike S1 caused a strong signal detected by flow cytometry, using the secondary anti-hFc antibody conjugated with Alexa Fluor 647. Pre-treatment of cells with BBR for 30 min suppressed the signal from spike-positive cells, suggesting that this alkaloid interferes with spike adsorption on ACE2. The pre-incubation of spike protein with BBR did not alter its adsorption and internalization, indicating that BBR does not directly interact with spike protein. The ACE2 inactivation with a specific antibody inhibited spike protein adsorption and internalization. Furthermore, the pharmacological treatments did not alter the expression of ACE2. Exposure to spike protein increased IFNγ levels and the treatments with MCL and NMS were effective in inhibiting this increase. Taken together, we standardized a technique for analyzing the adsorption of SARS-CoV-2 and studying molecules that inhibit this process. Additionally, we demonstrated that BBR blocks spike entry bypre-binding to the host cell,and that the ACE2 receptor inactivation prevents Spike protein adsorption and penetration into cells.

Valorization of a poultry industry floated sludge as a raw material to produce char and activated carbon for pharmaceutical compounds adsorption.

This study was intended to valorize a floated sludge of a poultry slaughterhouse using it as a precursor to producing char and activated carbon, which were tested as adsorbents in removing ketoprofen and diclofenac sodium from the water. The addition of zinc chloride or calcium hydroxide was determinant for forming a porous carbonaceous structure with a high surface area in AC-FSP (656.54 m2 g-1), differently from that exhibited by the CHAR-FSP (8.11 m2 g-1). Kinetic and equilibrium studies indicated that the pseudo-second-order and the Sips models were suitable. The AC- FSP maximum adsorption capacity for ketoprofen and diclofenac sodium was 124.98 mg g-1 and 138.32 mg g-1, respectively. The adsorption was a spontaneous and endothermic process. It was concluded that AC-FSP is a more efficient and promising adsorbent than CHAR-FSP for the adsorption of drugs in contaminated wastewater. In addition, AC-FSP can be reused, maintaining good adsorption levels for about 5 cycles. Therefore, this study is aligned with the 2030 Agenda for global sustainability since converting waste (valueless) into an adsorbent is also directly linked to the circular economy and neutral carbon.

Potential Interaction between Sodium Polystyrene Sulfonate and Prescription Drugs in Artificial Intestinal Juice.

This study evaluated the interaction between sodium polystyrene sulfonate (SPS) and several commonly used concomitant drugs, such as carvedilol, bisoprolol, imidapril, atorvastatin and azilsartan. The residual rate of adsorption 6 h after starting the experiment followed the order carvedilol (0.36%) < bisoprolol (19.7%) < imidapril (81.2%) < atorvastatin (86.5%) < azilsartan (87.9%) in artificial intestinal juice (pH 6.8). In addition, the pKa of carvedilol and bisoprolol was 8.0 and 9.6 and that of atorvastatin, azilsartan, and imidapril was 4.5, 6.1, and 2.4, respectively. These results indicate that the form (ionic or uncharged) of each drug is important to its reaction with SPS. Moreover, we demonstrated the effect of potassium ions (concentration of 1000 or 2000 mg/L) on the adsorption of concomitant drugs onto SPS in artificial intestinal juice. Our results show that the residual rate of adsorption of carvedilol and bisoprolol increases with increasing concentration of potassium ions whereas adsorption of potassium ions onto SPS was unaffected by carvedilol and bisoprolol under our experimental conditions. Finally, the obtained results revealed that interactions between SPS and carvedilol or bisoprolol readily occur in artificial intestinal juice.

Bilosomes as Nanocarriers for the Drug and Vaccine Delivery against Gastrointestinal Infections: Opportunities and Challenges.

The gastrointestinal tract (GIT) environment has an intricate and complex nature, limiting drugs' stability, oral bioavailability, and adsorption. Additionally, due to the drugs' toxicity and side effects, renders are continuously seeking novel delivery systems. Lipid-based drug delivery vesicles have shown various loading capacities and high stability levels within the GIT. Indeed, most vesicular platforms fail to efficiently deliver drugs toward this route. Notably, the stability of vesicular constructs is different based on the different ingredients added. A low GIT stability of liposomes and niosomes and a low loading capacity of exosomes in drug delivery have been described in the literature. Bilosomes are nonionic, amphiphilic, flexible surfactant vehicles that contain bile salts for the improvement of drug and vaccine delivery. The bilosomes' stability and plasticity in the GIT facilitate the efficient carriage of drugs (such as antimicrobial, antiparasitic, and antifungal drugs), vaccines, and bioactive compounds to treat infectious agents. Considering the intricate and harsh nature of the GIT, bilosomal formulations of oral substances have a remarkably enhanced delivery efficiency, overcoming these conditions. This review aimed to evaluate the potential of bilosomes as drug delivery platforms for antimicrobial, antiviral, antifungal, and antiparasitic GIT-associated drugs and vaccines.

Design and evaluation of the chemical functionalized BxCyNz (x = z = 1, y = 2) nanotube as an anticancer drug delivery vehicle

One of the most studied biomedical applications of nanomaterials is their use as drug delivery vehicles to mitigate the side effects of various anticancer agents. Side effects are usually caused by drug delivery. The performance of both pure BC2N nanotube (BC2NNT) and chemically functionalized BC2NNTs as drug delivery vehicles for ciclopirox (CPX) is investigated by density functional theory (DFT) calculations. It has been found that the interaction of CPX with pure BC2NNTs is weak (−11.27 kcal mol−1). Therefore, the interaction of CPX with functionalized BC2NNTs was investigated. Examination of the values related to the adsorption energies of CPX at the surface of pure and functionalized BC2NNTs showed that the formation of a hydrogen bond between the active parts of CPX and the carboxyl group of functionalized BC2NNTs has a significant effect on drug adsorption and its thermodynamic stability. In addition, the functionalized BC2NNTs were stable in the water phase with negative solvation energies, which were conducive to CPX delivery applications. This study presents a new strategy for achieving high densities of CPX on BC2NNTs.

Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins

Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the B3LYP/6-311++G (d, p) level of theory. Vibrational analysis, molecular orbital analysis and the MEP and contour plot analysis show the reactivity and molecular stability of the compound. The measured frontier molecular orbital energy distance (ELUMO-EHOMO) is 4.12 eV. The reactive descriptors research found that the ASV molecule has a chemical hardness of 2.205 eV and an electronegativity of 3.325 eV, consistent with its biological activity. The calculated NLA parameters μo, αo, and β° values of the title molecule are 1.5009 Debye, −5.718 × 10-24 e.s.u, 2.984 × 10-30 e.s.u, respectively. The alkaloid from scorpion venom is found to form stable complexes with cyclodextrin. ASV was docked against the main proteases (MPro) and papain-like proteases (PLpro) of COVID-19. ASV has a Glide docking score of -8.017 kcal/mol with MPro and -5.091 kcal/mol with PLpro. ASV has a Prime MM-GBSA binding score of -51.74 kcal/mol with MPro and -32.19 kcal/mol with PLpro. The Glide and Prime results demonstrated that ASV has a stronger binding for MPro than PLpro protein. Furthermore, the major pharmacokinetic characteristics of ASV were predicted. ASV was found to have good drug-like properties with no violations. Since ASV binds to COVID-19 proteases, it could be used as an anti-COVID-19 agent. The outcomes of the study may have a substantial impact on the development of COVID-19 therapies.

The solvent- and surface-dependent adsorption of the lipopeptide antibiotic daptomycin: The general necessity of adsorption tests

The impact of poor or non-reproducible analyte recoveries due to non-specific drug adsorption on various analytical assays is often underestimated. Even internationally approved guidelines for pharmaceutical analysis such as the EMA guideline on bioanalytical method validation, the ICH guideline M10 on bioanalytical method validation and study sample analysis or the FDA bioanalytical method validation guidance do not adequately encourage more detailed investigations. Furthermore, other areas of research in which the concentration of active pharmaceutical compounds plays a crucial role, for example screening for minimal inhibitory concentrations of bacterial isolates, are potentially affected as well. The aim of this study was to demonstrate the general necessity of drug adsorption tests, using the lipopeptide antibiotic daptomycin as an example. A wide range of typical materials used in processing samples in pharmaceutical and biological analysis, as well as various solvents and biological matrices were included in the experiments. A fully validated LC-MS/MS method was applied for the determination of daptomycin concentrations, which were subsequently used to calculate the recovery. Recovery results (n = 3) ranged from 0.00% to 102.12% with a maximum relative standard deviation of 12.78%. These findings demonstrate that recovery can vary greatly depending on the solvent and the contact material, indicating the need to be optimized and, if applicable, validated. Hence, high reproducibility can only be achieved if all materials (and their manufacturers) used in a method are specified, not just those used in steps considered critical.

Chitosan-Coated MIL-100(Fe) as an Anticancer Drug Carrier: Theoretical and Experimental Investigation.

MIL-100(Fe) was synthesized under biofriendly conditions at room temperature and pressure using iron(II) chloride as the source of iron, and it was coated with chitosan (CS), a natural polysaccharide. In this study, we used a computational technique to predict the amount of drug loading in MIL-100(Fe) and MIL-100(Fe)/CS with molecular dynamics software LAMMPS. Powder X-ray diffraction analysis was conducted to characterize the chitosan-coated MIL-100(Fe) loaded with cyclophosphamide (MIL-100(Fe)/CS/CP). The drug loading and release processes were quantified using UV spectroscopy at 193 nm. The toxic effect of MIL-100(Fe)/CS/CP was determined on human breast cancer (MCF-7) cells. In vivo images and H&E analysis show inhibition properties of MIL-100(Fe)/CS/CP on tumor cells. The conducted research indicates that computational calculation provides a unique insight into the drug adsorption since a proper understanding of the atomic interaction of MIL-100(Fe)/CS with anticancer drugs is important for developing experimental investigations. The biocompatibility and anticancer properties of chitosan molecules enhanced the tumor inhibitory effect of the particles compared with the MIL-100(Fe)/CP and free cyclophosphamide treatments.

Application of Metal-Organic Frameworks for Efficient Removal of Doxorubicin Hydrochloride: Removal Process Optimization and Biological Activity.

This study looked at the doxorubicin hydrochloride (DOX) anticancer drug's adsorption characteristics on a silver-based metal-organic framework (Ag-MOF). X-ray diffraction (XRD), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) were used for the characterization of Ag-MOF. The pore volume and surface area of Ag-MOF were determined through Brunauer-Emmett-Teller (BET) testing at 77 K to be 0.509 cm3/g and 676.059 m2/g, respectively. Adsorption at pH 6 was established to be the best for DOX compared to alkaline solution. Ag-MOF has a good capacity for eliminating DOX (1.85 mmol/g), according to adsorption experiments. From the adsorption results, we can find that Langmuir is the most fitted adsorption isotherm model and the pseudo-second order model best fitted the adsorption kinetics. The energy of activation for adsorption, which was determined to be 15.23 kJ/mol, also supported a chemisorption process. The mechanism of adsorption was evaluated, and details of all possible interactions between DOX and Ag-MOF were illustrated. On the other hand, while examining the impact of temperature, we identified the thermodynamic constraints as ΔG°, ΔH°, and ΔS° and confirmed that the reaction was an endothermic one and spontaneous. Even after numerous reuse cycles, the efficiency remained constant. The synthetic adsorbent was remarkably recyclable at a rate of more than 91.6%. By using the MTT assay, the cytotoxicity of the tested Ag-MOF and DOX@Ag-MOF against human breast cancer cells (MCF-7) was evaluated in vitro. The in vitro antimicrobial activity of Ag-MOF and DOX@Ag-MOF was also tested.