Pharmaceutical Applications Research Articles

Important carotenoids derived from marine biomass: Extraction, stabilization, and potentiality in food, cosmetics, and pharmaceutical application

Marine organisms are an important source of bioactive compounds, among which marine carotenoids have garnered attention for their health benefits. Hundreds of carotenoids are extracted from different natural biomass; among them marine carotenoids always have special appeal due to their unique properties. This review discusses recent literature on marine carotenoids, extraction and stabilization methods, and their applications in various industries. Green extraction techniques that use supercritical carbon dioxide (SC-CO2) and natural deep eutectic solvents were highlighted in addition to conventional extraction solvents. As most natural carotenoids are highly unstable, this review describes recent advances to stabilize these bioactive compounds. This work offers new insights into marine carotenoids and their potential application in the food, pharmaceutical, and cosmetic industries.

Effect of cardiolipin on the lamellarity and elongation of liposomes hydrated in PBS

Lamellarity and shape are important factors in the formation of vesicles and determine their role in biological systems and pharmaceutical applications. Cardiolipin (CL) is a major lipid in many biological membranes and exerts a great influence on their structural organization due to its particular structure and physico-chemical properties. Here, we used small-angle X-ray and neutron scattering to study the effects of CL with different acyl chain lengths and saturations (CL14:0, CL18:1, CL18:2) on vesicle morphology and lamellarity in membrane models containing mixtures of phosphatidylcholine and phosphatidylethanolamine with different acyl chain lengths and saturations (C14:0 and C 18:1). Measurements were performed in the presence of Phosphate Buffer Saline (PBS), at 37°C, to better reflect physiological conditions, which resulted in strong effects on vesicle morphology, depending on the type and amount of CL used. The presence of small quantities of CL (from 2.5%) reduced inter-membrane correlations and increased perturbation of the membrane, an effect which is enhanced in the presence of matched shorter saturated acyl chains, and mainly unilamellar vesicles (ULV) are formed. In extruded vesicles, employed for SANS experiments, flattened vesicles are observed partly due to the hypertonic effect of PBS, but also influenced by the type of CL added.Our experimental data from SAXS and SANS revealed a strong dependence on CL content in shaping the membrane microstructure, with an apparent optimum in the PC:CL mixture in terms of promoting reduced correlations, preferred curvature and elongation. However, the use of PBS caused distinct differences from previously published studies in water in terms of vesicle shape, and highlights the need to investigate vesicle formation under physiological conditions in order to be able to draw conclusions about membrane formation in biological systems.

Mycofabrication of bimetal oxide nanoparticles (CuO/TiO2) using the endophytic fungus Trichoderma virens: Material properties and microbiocidal effects against bacterial pathogens

Bimetallic oxide nanoparticles (NPs) have gained the interest of researchers owing to the synergistic mechanism of action by the elements present. Mycosynthesis of nanostructures is a promising, facile, and an environmentally friendly approach. In the present study, CuO/TiO2 NPs were produced using the cell-free filtrate of the endophytic fungus Trichoderma virens. The reaction of the fungal filtrate with the two metal salts, CuSO4.5H2O and TiO2, resulted in the mycosynthesis of the CuO/TiO2 NPs. The prepared bimetal oxide NPs were characterized using XRD, FTIR spectroscopy, EDX, DLS, zeta potential analysis, XPS, Raman scattering, FESEM, and HRTEM. The mycosynthesized CuO/TiO2 NPs exhibited diffraction peaks characteristic of the monoclinic CuO and tetragonal rutile TiO2 crystal planes. Homogeneity and stability were observed as a result of the biological moieties present in the fungal filtrate, which capped the CuO/TiO2 NPs. The prepared CuO/TiO2 NPs were distributed as flake/plate-like and quasi-spherical/nanorod CuO and TiO2 NPs, respectively. A broad-spectrum antibacterial effect was recorded, with zones of inhibition as follows: foodborne pathogens Escherichia coli (14.34 mm), Salmonella enterica serovar Typhimurium (11.32 mm), and Staphylococcus aureus (9.63 mm); and phytopathogenic bacteria involving Clavibacter michiganensis subsp. michiganensis (Cmm, 12.16 mm), C. michiganensis subsp. capsici (Cmc, 11.26 mm), wild type and streptomycin-resistant Pectobacterium carotovorum subsp. carotovorum (Pcc, 11.06 and 12.37 mm, respectively), and wild type and streptomycin-resistant Xanthomonas citri pv citri (Xcc, 12.48 and 12.69 mm, respectively). The minimum inhibitory concentrations (MICs) and minimum bactericidal concentrations (MBCs) of the CuO/TiO2 NPs were determined using the broth microdilution assay. NP-treated bacterial cells at sub-MICs had rough surfaces with membrane defects and exhibited shrinkage, reduction of cell edges, cracks, and fractures on their surfaces. This study provides insights into the potential of the mycosynthesized CuO/TiO2 NPs as alternative nano-antimicrobial agents, which could be employed for future biomedical, agricultural, and pharmaceutical applications.

Synthesis of modified 1,3,4-thiadiazole incorporating substituted thiosemicarbazide derivatives: Elucidating the in vitro and in silico studies to develop promising anti-diabetic agent

Hybrid molecules based on the 1,3,4-thiadiazole were always the choice of different researchers due to their significant application in medicinal as well as pharmaceutical application. In the present study, twenty analogs of 1,3,4-thiadiazole-bearingthiosemicarbazide moiety (1–20) were synthesized and screened for their anti-diabetic profile. The synthesized compounds were spectroscopically characterized through different spectroscopic techniques such as 1HNMR, 13CNMR, and HREI-MS. Comparing the whole set of afforded compounds to the standard glimepiride drugs (16.01 ± 0.02 μM), the inhibition profiles against α-amylase ranged from 21.02 ± 0.08 to 54.08 ± 0.04 μM. Comparing synthetic analogs to normal glimepiride (IC50 = 14.06 ± 0.05 μM), the range of α-glucosidase activity was likewise variable, ranging from 18.04 ± 0.07 μM to IC50 = 51.05 ± 0.03 μM (against α-glucosidase). Compound 19 demonstrated high potency among the produced analogs since it had both ortho-nitrosubstitution at the aryl ring. The pattern of substitutions around the aryl ring was used for all analogs to determine the structure–activity relationship. In addition, a molecular docking study was conducted on the potent analogs to examine the interactions between the active residues of the targeted enzymes with the synthesized compound. The synthesized molecule showed different types of interactions with amino acid. The outcome demonstrates that these compounds provide several essential interactions with the active sites of enzymes, hence strengthening their enzymatic activity for the future prediction as drug competitors.

A short linear glucan nanocomposite hydrogel formed by in situ self-assembly with highly elastic, fatigue-resistant and self-recovery

Polyacrylamide (PAM) hydrogels are widely used in wide-ranging applications in biology, medicine, pharmaceuticals, and environmental sectors. However, achieving the requisite mechanical properties, fatigue resistance, self-recovery, biocompatibility, and biodegradability remains a challenge. Herein, we present a facile method to construct a nanocomposite hydrogel by integrating short linear glucan (SLG), obtained by waxy cornstarch debranching, into the PAM network through self-assembly. The resulting composite hydrogels with 10 % SLG content exhibited satisfactory stretchability (withstanding over 1200 % strain), along with maximum compressive and shear strengths of about 490 kPa and 39 kPa at 90 % deformation, respectively. This hydrogels demonstrated remarkable resilience and could endure repeated compression and stretching. Notably, the nanocomposite hydrogels with 10 % SLG content exhibited full stress recovery at 90 % deformation after 20 s, without requiring specific environmental conditions, achieving an energy dissipation recovery rate of 98 %. Meanwhile, these hydrogels exhibited strong adhesion to various soft and hard substrates, including skin, glasses, and metals. Furthermore, they maintain solid integrity at both 37 °C and 50 °C swelling equilibrium, unlike traditional PAM hydrogels, which exhibited softening under similar conditions. We hope that this PAM-SLG hydrogels will open up new avenues for the development of multifunctional electronic devices, offering enhanced performance and versatility.

Nutritional composition and phenolic contents of Gracilariopsis longissima, Padina tetrastromatica and Ulva intestinalis from the Bay of Bengal, Bangladesh coast

Seaweeds have become the focus of experts in recent years due to their biological characteristics and the variety of uses they have for both humans and animals. Biochemical composition, amino acids, fatty acids, and phenolic components were analyzed to explore the nutritive value of Gracilariopsis longissima, Padina tetrastromatica, and Ulva intestinalis from the Bay of Bengal, Bangladesh coast. Proximate composition and mineral content were determined according to the AOAC method. The high-performance liquid chromatography amino acid analysis system was used for the amino acid analysis and the fatty acid profile of the extracted oils was assessed as their methyl esters. The Folin–Ciocalteu technique was used to estimate the phenolic content and the aluminum chloride colorimetric technique was used to calculate the total flavonoid content. The three different species of seaweed had significantly different proximate compositions (P < 0.05), with G. longissima having the highest protein content. Except for sulfur, the mineral contents were likewise considerably higher (P < 0.05) in G. longissima. Although the amounts of the essential amino acids were greater than 50 % of the total amino acids in the three studied seaweed species, the total amino acid composition of these three species differed significantly (P < 0.05). The findings indicated that lipid levels were low in all the assessed species, but unsaturated fatty acid levels were high, with G. longissima exhibiting the highest amounts. The results showed that, compared to the other species, G. longissima had a substantially higher (P < 0.05) level of total phenolic and flavonoid content. The three studied seaweed appear to be excellent for nutrition based on their overall nutritional profiles. However, due to high protein, unsaturated fatty acid, essential amino acid, and total phenolic and flavonoid content, G. longissima is the most promising seaweed that will be helpful for pharmaceutical and multifunctional food applications.

Dissecting the stability of Atezolizumab with renewable amino acid-based ionic liquids: Colloidal stability and anticancer activity under thermal stress

Monoclonal antibodies (mAbs) have revolutionised the biopharmaceutical market. Being proteinaceous, mAbs are prone to chemical and physical instabilities. Various approaches were attempted to stabilise proteins against degradation factors. Ionic liquids (ILs) and deep eutectic solvents (DESs) have been established as green solvents for ever-increasing pharmaceutical and biopharmaceutical applications. Hence, amino acid (AA)-based ILs, were used for the first time, for mAb stabilisation. Choline (Ch)-based DESs were also utilised for comparison purposes. The prepared ILs and DESs were utilised to stabilise Atezolizumab (Amab, anti-PDL-1 mAb). The formulations of Amab in ILs and DESs were incubated at room temperature, 45 or 55 °C. Following this, the structural stability of Amab was appraised. Interestingly, Ch-Valine retained favourable structural stability of Amab with minimal detected aggregation or degradation as confirmed by UV–visible spectroscopy and protein Mass Spectroscopy. The measured hydrodynamic diameter of Amab in Ch-Valine ranged from 10.40 to 11.65 nm. More interestingly, the anticancer activity of Amab was evaluated, and Ch-Valine was found to be optimum in retaining the activity of Amab when compared to other formulations, including the control Amab sample. Collectively, this study has spotlighted the advantages of adopting the Ch-AA ILs for the structural and functional stabilising of mAbs.

Holistic transcriptional responses of Cordyceps militaris to different culture temperatures

Cordyceps militaris is a medicinal entomopathogenic fungus containing valuable biometabolites for pharmaceutical applications. Its genetic inheritance and environmental factors play a crucial role in the production of biomass enriched with cordycepin. While temperature is a crucial controlled parameter for fungal cultivation, its impacts on growth and metabolite biosynthesis remains poorly characterized. This study aimed to investigate the metabolic responses and cordycepin production of C. militaris strain TBRC6039 under various temperature conditions through transcriptome analysis. Among 9,599 expressed genes, 576 genes were significantly differentially expressed at culture temperatures of 15 and 25 °C. The changes in the transcriptional responses induced by these temperatures were found in several metabolisms involved in nutrient assimilation and energy source, including amino acids metabolism (e.g., glycine, serine and threonine metabolism) and lipid metabolism (e.g., biosynthesis of unsaturated fatty acids and steroid biosynthesis). At the lower temperature (15 °C), the biosynthetic pathways of lipids, specifically ergosterol and squalene, were the target for maintaining membrane function by transcriptional upregulation. Our study revealed the responsive mechanisms of C. militaris in acclimatization to temperature conditions that provide an insight on physiological manipulation for the production of metabolites by C. militaris.

Effect of novel surfactant protic ethanolamine based ionic liquids on the aqueous solubility and thermodynamic properties of acetaminophen

The solubility of low soluble drugs in aqueous media remains an obstacle in the pharmaceutical development process. Ionic liquids (ILs), with their remarkable solvent properties, have gained considerable attention as potential solubility enhancers for such drugs. In this context, surfactant protic ethanolamine-based ILs have emerged as a particularly promising class of compounds due to their unique dual functionality. This study explores the significant role of these novel solvents in improving drug solubility, focusing on their potential applications in pharmaceutical formulations. Acetaminophen (ACP), a widely used analgesic and antipyretic drug, often encounters solubility limitations that hinder its effective pharmaceutical applications. In the past few years, there has been a growing recognition of the potential of ILs (ionic liquids) as effective solvents. They offer promising prospects for enhancing the solubility of pharmaceutical substances in water-based solutions. This study investigates the enhancement of ACP solubility through the utilization of ILs. The solubilization behavior of ACP in the attendance of mono, bis and tris-(2-hydroxyethylammonium) octanoate systems is explored, highlighting the significant impact of different number of hydroxyethyl groups combinations on its solubility profile. Experimental results reveal that these ILs exhibit a remarkable ability to improve the solubility of ACP, making them attractive candidates for pharmaceutical formulations. The mechanisms underlying this enhancement are discussed, encompassing factors such as the ion-specific interactions, polarity, and hydrogen bonding capabilities of ionic liquids. Furthermore, the potential implications of utilizing ILs for enhancing the bioavailability and formulation versatility of ACP are considered. To accurately correlate the solubility data, various thermodynamic models were employed. Furthermore, to examine the observable thermodynamic characteristics of dissolution in the studied systems Van't Hoff and Gibbs equations were used. The findings indicated that the dissolution process in all co-solvents used was characterized by an endothermic nature and driven by enthalpy.

Transient spectroscopic insights into nitroindole’s T1 state: Elucidating its intermediates and unique photochemical properties

Indoles are notable for their distinct photophysical and photochemical properties, making them useful indicators in biological systems and promising candidates for a variety of pharmaceutical applications. While some indoles exhibit room temperature phosphorescence, such a phenomenon has not been observed in nitroindoles. Typically, adding of a nitro group into aromatic compounds promotes ultrafast intersystem crossing and increases the formation quantum yield of the lowest excited triplet (T1). Therefore, understanding the reactivity of nitroindoles’ T1 states is imperative. This study investigated the physical properties and chemical reactivities of the T1 state of 6-nitroindole (3HN-6NO2) in both polar aprotic and protic solvents, using transient absorption spectroscopy. Our results demonstrate the basicity and acidity of 3HN-6NO2, emphasizing its potential for protonation and dissociation in mildly acidic and basic conditions, respectively. Furthermore, 3HN-6NO2 has a high oxidizing capacity, participating in electron transfer reactions and proton-coupled electron transfer to produce radicals. Interestingly, in protic solvents like alcohols, 3HN-6NO2 dissociates at the –NH group and forms N-H…O hydrogen-bonded complexes with the nitro group. By identifying transient absorption spectra of intermediates and quantifying kinetic reaction rate constants, we illuminate the unique properties of the T1 state nitroindoles, enriching our understanding of their photophysical and photochemical behaviors. The results of this study have significant implications for their potential application in both biological systems and materials science.

Analysis on patents of health care products with substances of medicine food homology in China

ObjectiveThe concept of substances of medicine food homology (SMFH) has garnered significant attention in recent years. This study conducts a systematic analysis of patent literature related to SMFH, and elucidates the development trends, technical hotspots, and the overall patent protection landscape of SMFH in China over the past two decades. MethodsThe patent search focused on the SMFH varieties as the objects of inquiry, with retrieval conducted in patent databases. Subsequently, the acquired data underwent processing, analysis, and visualization. ResultsWhile the technical threshold for pharmaceutical applications surpasses that of the food service sector, the former may assume a prominent role in the future. Research and development (R&D) activities in the southeast of China demonstrate robust activity than other regions. Colleges and scientific research institutions exhibit substantial advantages in patent applications compared with individuals and hold greater potential for future development. ConclusionThe findings of this patent analysis indicate that China’s SMFH industry are presently undergoing a transition from an extensive model to a high-quality model. The quality and technical standards of SMFH products are consistently improving. Consequently, there is a need for more stringent patent application requirements to align with the evolving development needs.

Facile synthesis and surface characterization of platinum and gold bimetallic nanoparticles prepared using hydroalcoholic extract of Bryophyllum Pinnatum: Enhancing efficacy against breast cancer

Primary aim of the proposed study was to explore the green technique for synthesis of bimetallic nanoparticles of platinum and gold metal by employing Bryophyllum pinnatum hydroalcoholic extract (BrPi-P-G-NPs) to explore their potential medicinal properties. Green synthesised bimetallic nanoparticles were characterized by techniques including UV spectroscopy, XRD, FTIR, SEM, TEM, DSC, Particle size and Zeta Potential analysis. Experimental findings confirmed that BrPi-P-G-NPs demonstrate irregular shape, with an average size 34.5 nm. Zeta potential for BrPi and BrPi-P-G-NPs were found to be −8.1 and −24.1 mV, respectively. At a concentration of 75 µg mL−1, the MTT and trypan blue assays of the BrPi-P-G-NPs revealed a cell inhibition rate of 63.54 % and 60.23 %, respectively. In the MCF-7 cell line, the MTT and trypan blue assays recorded IC50 values of 153.54 and 158.04, respectively, for the BrPi-P-G-NPs at the same concentration. Thus, biologically synthesized BrPi-P-G-NPs demonstrated promising anti-cancer properties against human breast cancer cell lines, while showed no signs of toxicity. The enhanced biological activity of BrPi-P-G-NPs can be attributed to their distinctive properties at the nanoscale, as both exhibit lower polydispersity and nanoparticle size, which contribute to increased reactivity and interactions with biological systems. As a result, these BrPi-P-G-NPs nanoparticles synthesized through the biogenic approach using plant extract of Bryophyllum pinnatum have immense potential for a wide range of pharmaceutical applications.

Engineering tRNAs for the Ribosomal Translation of Non-proteinogenic Monomers.

Ribosome-dependent protein biosynthesis is an essential cellular process mediated by transfer RNAs (tRNAs). Generally, ribosomally synthesized proteins are limited to the 22 proteinogenic amino acids (pAAs: 20 l-α-amino acids present in the standard genetic code, selenocysteine, and pyrrolysine). However, engineering tRNAs for the ribosomal incorporation of non-proteinogenic monomers (npMs) as building blocks has led to the creation of unique polypeptides with broad applications in cellular biology, material science, spectroscopy, and pharmaceuticals. Ribosomal polymerization of these engineered polypeptides presents a variety of challenges for biochemists, as translation efficiency and fidelity is often insufficient when employing npMs. In this Review, we will focus on the methodologies for engineering tRNAs to overcome these issues and explore recent advances both in vitro and in vivo. These efforts include increasing orthogonality, recruiting essential translation factors, and creation of expanded genetic codes. After our review on the biochemical optimizations of tRNAs, we provide examples of their use in genetic code manipulation, with a focus on the in vitro discovery of bioactive macrocyclic peptides containing npMs. Finally, an analysis of the current state of tRNA engineering is presented, along with existing challenges and future perspectives for the field.

Synthesis of MPEG-b-PLLA Diblock Copolymers and Their Crystallization Performance with PDLA and PLLA Composite Films.

Methoxy poly(ethylene glycol)-block-poly(L-lactide) (MPEG-b-PLLA) has a wide range of applications in pharmaceuticals and biology, and its structure and morphology have been thoroughly studied. In the experiment, we synthesized MPEG-b-PLLA with different block lengths using the principle of ring-opening polymerization by controlling the amount of lactic acid added. The thermodynamic properties of copolymers and the crystallization properties of blends were studied separately. The crystallization kinetics of PDLA/MPEG-b-PLA and PLLA/MPEG-b-PLA composite films were studied using differential scanning calorimetry (DSC). The results indicate that the crystallization kinetics of composite films are closely related to the amount of block addition. The crystallinity of the sample first increases and then decreases with an increase in MPEG-b-PLLA content. These results were also confirmed in polarized optical microscope (POM) and wide-angle X-ray diffraction (WAXD) tests. When 3% MPEG-b-PLLA was added to the PDLA matrix, the blend exhibited the strongest crystallization performance.

Impact of Drying Method and Solvent Extraction on Ethiopian Verbascum sinaiticum (Qetetina) Leaves: Metabolite Profiling and Evaluation of Antioxidant Capacity

The aim of this study was to evaluate the effects of different drying methods on bioactive compounds and to analyze their composition in Verbascum sinaiticum (V. sinaiticum) leaf extracts using UHPLC-ESI-QTOF-MS/MS. V. sinaiticum is traditionally used as an herbal medicine, yet it has undergone limited scientific investigations regarding its secondary metabolites. V. sinaiticum leaves were dried using oven dryers at 50 °C, 60 °C, and 70 °C, as well as a freeze dryer. The leaves were then extracted using 50% and 70% aqueous ethanol and 100% aqueous solutions. The results showed that the highest contents of TPC and TFC were observed when 70% aqueous ethanol was used during freeze drying, reaching 181.73 mg GAE/g dw and 78.57 mg CE/g dw, respectively. The strongest correlations were observed between the TFC and DPPH radical scavenging activity (0.9082), followed by TPC and ABTS assays (0.8933) and TPC and DPPH (0.8272). In the FTIR analysis, freeze drying exhibited a lower intensity of the phenolic -OH functional groups, contrasting with significant denaturation observed during oven drying at 70 °C. Metabolite analysis identified 29 compounds in V. sinaiticum leaves, further confirming the presence of 14 phenolic and flavonoid compounds, including kaempferol, catechin, gallic acid, and myricetin derivatives, consistent with the experimentally observed antioxidant capacity. This study highlights the impact of drying methods on the bioactive composition of V. sinaiticum and underscores its potential as a source of antioxidants for food, nutraceutical, and pharmaceutical applications.

Phytochemical screening, antioxidant properties, and photo-protective activities of Salvia balansae de Noé ex Coss

Abstract The present study evaluated the potential of Salvia balansae from the Aures Mountains as a source of natural bioactive compounds. Leaves, flowers, and stems were extracted separately using methanol, ethanol, and acetone. Phenolic compounds were quantified colorimetrically and identified using liquid chromatography coupled with mass spectrometry (LC-MS). Antioxidant capacity was assessed using six different in vitro assays, 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt, 1,1-diphenyl-1-picrylhydrazyl, cupric reducing antioxidant capacity, ferric reducing antioxidant power, ferrous ion chelating, and phenanthroline assay, while the photo-protective capacity was evaluated using the sun protective factor. The methanolic flower extracts revealed the highest O-diphenol and phenolic levels (287.9 ± 0.50 and 147.87 ± 0.21 µg GAE/mg, respectively), whereas the acetonic and ethanolic leaf extracts contained the highest flavonoid (72.17 ± 0.12 μg QE/mg) and flavonol (35.28 ± 0.05 μg QE/mg) levels, respectively. LC-MS was used to identify 18 phenolics, including quinic acid (5.051–69.69 ppm), luteolin-7-o-glucoside (7.802–44.917 ppm), apigenin-7-o-glucoside (3.751–68.507 ppm), and cirsiliol (2.081–15.608 ppm), distinguishing this Aures taxon. Principal component analysis and unweighted pair-group method with arithmetic mean revealed variability in phytochemicals, antioxidant properties, and photo-protective activity influenced by biological activities and the compound content. Overall, S. balansae demonstrated promising photo-protective capacity, the presence of key bioactive compounds, and wide-ranging antioxidant potential, presenting this endemic plant as a valuable source of natural antioxidants and photo-protective agents with pharmaceutical and cosmetic applications.

Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes.

Some of the well-known drawbacks of clinically approved PtII complexes can be overcome using six-coordinate PtIV complexes as inert prodrugs, which release the corresponding four-coordinate active PtII species upon reduction by cellular reducing agents. Therefore, the key factor of PtIV prodrug mechanism of action is their tendency to be reduced which, when the involved mechanism is of outer-sphere type, is measured by the value of the reduction potential. Machine learning (ML) models can be used to effectively capture intricate relationships within PtIV complex data, leading to highly accurate predictions of reduction potentials and other properties, and offering significant insights into their electrochemical behavior and potential applications. In this study, a machine learning-based approach for predicting the reduction potentials of PtIV complexes based on relevant molecular descriptors is presented. Leveraging a data set of experimentally determined reduction potentials and a diverse range of molecular descriptors, the proposed model demonstrates remarkable predictive accuracy (MSE = 0.016 V2, RMSE = 0.13 V, R2 = 0.92). Ab initio calculations and a set of different machine learning algorithms and feature engineering techniques have been employed to systematically explore the relationship between molecular structure and similarity and reduction potential. Specifically, it has been investigated whether the reduction potential of these compounds can be described by combining ML models across different combinations of constitutional, topological, and electronic molecular descriptors. Our results not only provide insights into the crucial factors influencing reduction potentials but also offer a rapid and effective tool for the rational design of PtIV complexes with tailored electrochemical properties for pharmaceutical applications. This approach has the potential to significantly expedite the development and screening of novel PtIV prodrug candidates. The analysis of principal components and key features extracted from the model highlights the significance of structural descriptors of the 2D Atom Pairs type and the lowest unoccupied molecular orbital energy. Specifically, with just 20 appropriately selected descriptors, a notable separation of complexes based on their reduction potential value is achieved.

Characterization of Surfactant Spheroidal Micelle Structure for Pharmaceutical Applications: A Novel Analytical Framework.

We introduce an innovative theoretical framework tailored for the analysis of Pair Distribution Function (PDF) data derived from Small-Angle X-ray Scattering (SAXS) measurements of core-shell micelles. The new approach involves the exploitation of the first derivative of the PDF and the derivation of analytical equations to solve the core-shell micelle structure under the hypothesis of a spheroidal shape. These analytical equations enable us to determine the micelle's aggregation number, degree of ellipticity, and contrast in electron density between the core-shell and shell-buffer regions after having determined the whole micelle size and its shell size from the analysis of the first derivative of the PDF. We have formulated an overdetermined system of analytical equations based on the unknowns that characterize the micelle structure. This allows us to establish a Figure of Merit, which is utilized to identify the most reliable solution within the system of equations.

Exploring the antileishmanial activity of dicentrine from Ocotea puberula (Lauraceae) using biomembrane models

This study aimed to assess the antiprotozoal efficacy of dicentrine, an aporphine alkaloid isolated from Ocotea puberula, against amastigote forms of Leishmania (L.) infantum. Our findings reveal that dicentrine demonstrated a notable EC50 value of 10.3 μM, comparable to the positive control miltefosine (EC50 of 10.4 μM), while maintaining moderate toxicity to macrophages (CC50 of 51.9 μM). Utilizing an in silico methodology, dicentrine exhibited commendable adherence to various parameters, encompassing lipophilicity, water solubility, molecule size, polarity, and flexibility. Subsequently, we conducted additional investigations to unravel the mechanism of action, employing Langmuir monolayers as models for protozoan cell membranes. Tensiometry analyses unveiled that dicentrine disrupts the thermodynamic and mechanical properties of the monolayer by expanding it to higher areas and increasing the fluidity of the film. The molecular disorder was further corroborated through dilatational rheology and infrared spectroscopy. These results contribute insights into the role of dicentrine as a potential antiprotozoal drug in its interactions with cellular membranes. Beyond elucidating the mechanism of action at the plasma membrane's external surface, our study sheds light on drug-lipid interface interactions, offering implications for drug delivery and other pharmaceutical applications.

Development and characterization of camel gelatin films: Influence of camel bone age and glycerol or sorbitol on film properties

This study developed and evaluated camel bone gelatin films (CBGFs) with glycerol or sorbitol as plasticizers. Gelatin extracted from the bones of camels (Camelus dromedarius) at ages ranging from 2.5 to 7 years was used. A comprehensive analysis was conducted, evaluating a range of properties including thickness, moisture sorption capacity, water vapor permeability (WVP), infrared spectral characteristics, light absorption behavior, solubility, as well as mechanical and thermal attributes. This thorough examination allowed for a nuanced understanding of the diverse characteristics exhibited by the camel gelatin samples across different age groups. The results indicated that camel age, glycerol, and sorbitol had a significant impact on the properties of the film (P < 0.05). Tensile strength ranged from 0.32 MPa to 3.99 MPa, while the percentage of elongation at break varied from 89.42 % to 2.68 %. Film color (lightness, L) ranged from 21.39 to 41.33. Glycerol and sorbitol plasticized films were 100 % water soluble. Moisture sorption increased with temperature (25 °C, 35 °C, and 45 °C), with sorbitol films retaining less water. WVP was low in films from old camel bones and high in glycerol-plasticized CBGF-2.5Y and CBGF-4.5Y. Thermal analysis showed a melting temperature between 158.60 °C and 174.10 °C, depending on bone age and plasticizer. These films demonstrate promise for use in food packaging, coatings, and pharmaceutical applications.