FTIR Data Research Articles

Microwave-Assisted Synthesis of Corn Husk-Based Hydrogels Grafted with Acrylamide

Corn husk waste contains cellulose, which has the potential as a raw material for hydrogel preparation. Hydrogels can be applied as water purification, diapers, and superabsorbents. This study aimed to synthesize hydrogel from corn husk cellulose grafted with acrylamide monomer using a microwave-assisted grafting method. Potassium peroxodisulfate (PPD) was used as an initiator, and the effects of acrylamide and PPD on hydrogel swelling capacity were investigated. The process involved drying and crushing corn husks into powder, then mixing the powder with acrylamide and PPD for microwave grafting to form a polymer, which was then ground into powder. The grafted polymer was combined with carrageenan to create bead gels soaked in distilled water and urea to measure swelling capacity. Results showed that swelling capacity increased with more acrylamide and decreased with more PPD. The highest swelling capacity reached 1016.16% in water and 961.6% in urea. FTIR analysis confirmed the successful grafting of acrylamide onto corn husk cellulose by detecting changes in the infrared spectrum. Based on FTIR and swelling capacity data, it was concluded that the grafting process was completed using the microwave method with PPD as the initiator.

Gamma irradiation effects on photoluminescence and semiconducting properties of non-conventional heavy metal binary PbO–Bi2O3 glasses

Non-conventional heavy metal oxide glasses have attracted great interest owing to their unique optical properties and their radiation shielding behavior. Non-conventional glasses of main chemical composition (100 − x) PbO–xBi2O3 where x = 35, 30, 25, 20, 15, 10, and 5 were prepared through the conventional melting and annealing approach. X-ray diffraction measurements denoted the amorphous nature of the prepared glasses. The optical absorption in the UV–visible range recorded strong UV-near visible absorption spectra that correlated to trivalent Bi3+ ions. The optical band gap Eopt, Urbach energy ∆E, and the refractive index were identified for the prepared glasses employing the cognizant theories. The variations in the optical parameters have been associated with the increasing Bi2O3 and the doses of γ- irradiation. The photoluminescent properties of the prepared non-conventional binary Bi2O3–PbO glasses were recorded in the visible range after UV excitation and the color coordinates are located and distributed in the hue violet degree. FT-IR spectroscopic measurements before and after gamma irradiation were applied to investigate the structural changes in the binary heavy metal PbO–Bi2O3 glasses. FTIR data specified that the glass network is composed of different structural building units from BiO3/BiO6 and PbO3/PbO4 depending on the addition ratio between PbO and Bi2O3.

Resveratrol enhances the antiliver cancer effect of cisplatin by targeting the cell membrane protein PLA2.

In this study, we aimed to explore the mechanism by which resveratrol promotes cisplatin-induced death of HepG2 cells and to provide a potential strategy for resveratrol in the treatment of cancer. HepG2 cells were exposed to a range of drug concentrations for 24 h: resveratrol (2.5 μg/mL [10.95 μM], 5 μg/mL [21.91 μM], 10 μg/mL [43.81 μM], 20 μg/mL [87.62 μM], 40 μg/mL [175.25 μM], and 80 μg/mL [350.50 μM]), cisplatin (0.625 μg/mL [2.08 μM], 1.25 μg/mL [4.17 μM], 2.5 μg/mL [8.33 μM], 4.5 μg/mL [15.00 μM], and 10 μg/mL [33.33 μM]), 24 μg/mL (105.15 μM) resveratrol + 9 μg/mL (30.00 μM) cisplatin, and 12 μg/mL (52.57 μM) resveratrol + 4.5 μg/mL (15.00 μM) cisplatin. The interaction of two drugs was evaluated by coefficient of drug interaction (CDI), which was based on the Pharmacological Additivity model. The MTT 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay was used to detect the effect of different concentrations of drugs on cell viability, whiletranscriptome sequencing was used to identify pathways associated with higher gene enrichment. Synchrotron radiation FTIR microspectroscopy experiments and data analysis were conducted to obtain detailed spectral information. The second-derivative spectra were calculated using the Savitzky-Golay algorithm. Single-cell infrared spectral absorption matrices were constructed to analyze the spectral characteristics of individual cells. The Euclidean distance between cells was calculated to assess their spectral similarity. The cell-to-cell Euclidean distance was computed to evaluate the spatial relationships between cells. The target protein of resveratrol was verified by performing a Western blot analysis. After 24 h of treatment with resveratrol, HepG2 cell growth was inhibited in a dose-dependent manner. Resveratrol promotes cisplatin-induced HepG2 cell death through membrane-related pathways. It also significantly changes the membrane components of HepG2 cells. Additionally, resveratrol changes the morphology of the HepG2 cell membrane by decreasing the expression of PLA2G2. Resveratrol changes the morphology of the HepG2 cell membrane by decreasing the expression of PLA2G2 and promotes cisplatin-induced HepG2 cell death. The combination of cisplatin and resveratrol can play a synergistic therapeutic effect on HepG2 cells.

An automated Peak Group Analysis for vibrational spectra analysis

Peak Group Analysis (PGA) is a multivariate curve resolution technique that attempts to extract single pure component spectra from time series of spectral mixture data. It requires that the mixture spectra consist of relatively sharp peaks, as is typical in IR and Raman spectroscopy. PGA aims to construct from individual peaks the associated pure component spectra in the form of nonnegative linear combinations of the right singular vectors of the spectral data matrix.This work presents an automated PGA (autoPGA) that starts with upstream peak detection applied to time series of spectra, combining different window-based peak detection techniques with balanced peak acceptance criteria and peak grouping to deal with repeated detections. The next step is a single-spectrum-oriented PGA analysis. This is followed by a downstream correlation analysis to identify pure component spectra that occur multiple times. AutoPGA provides a complete pure component factorization of the matrix of measured data. The algorithm is applied to FT-IR data sets on various rhodium carbonyl complexes and from an equilibrium of iridium complexes.

THE EFFECT OF TEMPERATURE VARIATIONS ON THE DEACETYLATION PROCESS OF CHITOSAN CHARACTERISTICS FROM MUD CRAB (SCYLLA SERRATA) SHELL WASTE

Aim and objective: The aim of this study was to determine the yield value, moisturization, ash, and degree of deacetylation by the variations in deacetylation temperature effect on the quality of chitosan. Methods: In the synthesis process of chitosan, the first step was demineralization, followed by deproteinization. Afterward, the deacetylation process synthesized the material with temperature variations of 80, 100, and 120ºC. Furthermore, it was characterized by moisture, ash content, and degree of deacetylation. The last step was the Fourier Transform Infra-Red Spectrophotometer (FT-IR) to determine the complete chitosan synthesis. Results: The results of this study showed that the chitosan yield and water content met the requirements of the quality standards of chitosan. The values obtained were high, which was affected by the temperature. However, the ash content and degree of deacetylation did not meet the requirements of chitosan quality standards. FTIR data showed that the -OH functional group, a -NH group, and no -C=O group from the amide group were found to have characteristics of chitosan formation. Conclusion: Mud crab shell waste is a potent raw material for making chitosan. The study also reported that the production of chitosan from mud crab shell waste is affected by temperature. Peer Review History: Received 19 May 2024; Reviewed 24 July 2024; Accepted 27 August; Available online 15 September 2024 Academic Editor: Prof. Dr. Gorkem Dulger, Duzce University, Turkey, gorkemdulger@yandex.com Average Peer review marks at initial stage: 5.5/10 Average Peer review marks at publication stage: 7.0/10 Reviewers: Prof. Hüsniye Kayalar, Ege University, Turkey, husniyekayalar@gmail.com Prof. Ali Gamal Ahmed Al-kaf, Sana'a university, Yemen, alialkaf21@gmail.com

Carbohydrate accumulation patterns in mangrove and halophytic plant species under seasonal variation

This study investigates the impact of carbohydrate accumulation in mangrove and halophytic plants on their response to abiotic stress. Using soil analysis and FT-IR spectroscopy, key species (Sueda nudiflora, Aeluropus lagopoides, Avicennia marina) were examined for seasonal changes in sugar content (reducing sugars, total soluble sugars, starch). The elevated carbohydrate levels may serve as an indication of the plant’s ability to adapt to different environmental conditions throughout the year. This accumulation enables plants to adapt to variations in their environment, assuring their survival and functionality during periods of environmental fluctuation. Halophytic plants’ sugar content peaked during the monsoon, suggesting biotic adaptations. The mangrove Avicennia marina had year-round sugar levels. PCA and Hierarchical Cluster Analysis revealed sugar accumulation trends across species and seasons. Partial Least Squares (PLS) analysis revealed correlations between soil characteristics and sugar content, suggesting plant-microbe interactions. K-means clustering and correlation analysis of FT-IR data revealed sugar composition and resource allocation trade-offs. These findings shed light on the role of carbohydrate metabolism in enabling coastal plants to endure stress. Gaining insight into these mechanisms can enhance sustainable agriculture in challenging environments and shed light on plant adaptations to evolving environmental conditions, especially biotic interactions.

Novel wastepaper nanocellulose/chitosan‐based nanocomposite membrane for effective removal of the textile dye Congo red from aqueous solution

AbstractDevelopment of a cost‐effective and environmentally friendly method to treat dye wastewater is of utmost importance. In this experimental study, wastepaper was used as the raw material for the extraction of cellulose nanocrystals to fabricate a nanocomposite membrane with chitosan. During the extraction process, acid hydrolysis (Sulfuric acid) followed by bleaching (hydrogen peroxide) was adopted. To confirm the nano‐range, particle size analysis, and FESEM were performed, which confirmed the presence of particles in the nano‐range ranging from 313.8 to 122.1 nm and FESEM observed results showed transformation of fibrous to rod shaped nanocrystals after acid hydrolysis. After successful nanocomposite fabrication a porous sieved network of membrane was observed and after adsorption successful adhesion of dye molecules over the membrane matrix was also confirmed. FTIR data showed that during adsorption mechanism some of the prominent peaks gets disappeared suggest interaction of dye molecules onto the nanocomposite. The contact angle of 21.0° was observed for the ChNC3 nanocomposite showed super hydrophilic behavior. Tensile strength was also observed in terms of young's modulus, ultimate strength, and elongation at break. The elasticity and stiffness of a material are usually indicated by its young modulus. In AH CNCs and ChNC3, the young modulus was seen to be increasing from 195< 693, respectively. On the other hand, the ultimate strength indicates AH CNCs and ChNC3 and shows a downward trend of 1.56> 0.316, respectively. Furthermore, the potentiality of the nanocomposite membrane was analyzed for Congo red dye in synthetic wastewater prepared in the laboratory. During the batch study, various working parameters were taken such as initial dye solution (20–100 ppm), pH (1–7), contact time (10–60 min), and dosage (0.1–0.5 mg/L). To know about adsorption, Langmuir and Freundlich isotherm were analyzed it was observed that Freundlich isotherm show best fitted modeling with R2 = 0.99, and n = 1.6 showing favorability of the heterogeneous adsorption. To determine the interaction between the adsorbate and adsorbent, pseudo first order and pseudo second order kinetics models were analyzed, and it was observed that chemisorption interaction followed between the adsorbate and adsorbent. Thermodynamic parameters were analyzed, which confirmed the spontaneous and favorable adsorption mechanism. To avoid fouling problems and maintain cost effectiveness, the resulting, nanocomposite membrane was desorbed using an appropriate solvent. After 5 cycles, the desorption rate decreased from 54% to 38%. This developed nanocomposite membrane appears to be effective in effluent waste treatment because of its simple formulation approach.

Novel algae-chitosan/alginate beads for efficient basic Fuchsin removal: Synthesis, characterization, adsorption study, mechanism, and optimization

In this study, utilized algae activated with citric acid and lime juice to develop a novel bioadsorbent, The Algae@CS/Alginate beads were formed by encapsulating the activated algae with chitosan and alginate, producing a nanocomposite that is efficient in removing Basic Fuchsin (BF) dye from water. The beads were characterized by means of a diversity of techniques, such as FTIR, XRD, XPS, SEM and determination the surface area via N2 adsorption/desorption isotherm that permitted that the adsorbent has high surface area 124.43 m2/g. The electrical properties of the BF, including its structure and reactivity, were determined by density functional theory (DFT). The MEP data and the molecular orbitals (HOMO and LUMO), as well as the sites of the electrophilic besides nucleophilic attack places, correspond fairly well, according to DFT. The adsorption process was fitted to Langmuir isothermally, and kinetically to pseudo-second-order (PSOE) model. The adsorption mechanism was identified as chemisorption with an adsorption energy of 32.6 kJ/mol. Thermodynamic research shows that the BF adsorption process by Algae@CS/Alginate beads is spontaneous and endothermic because of the positive ΔHo and negative ΔGo. Through numerical optimization of the programmed, the ideal conditions for adsorption were strongminded to be a pH of 8, a dosage of 0.02 g/25 mL for Algae@CS/Alginate beads, and a concentration of 367.27 mg/g of BF. Using the least amount of intended experiments, the adsorption procedure was optimized by the request of Box-Behnken design (BBD) and answer surface methodology (RSM) in Design-Expert software. Adsorbent reusability test results showed that, following eight successive cycles of adsorption and desorption, the adsorbent was stable and that removal efficacy had not decreased. It additionally demonstrated good efficacy, no alteration in chemical conformation, and the same XRD and FTIR data before and after recycle. Analyze the interaction between the Algae@CS/Alginate beads and the BF.

Extraction, Purification, Structural Characterization, and Antitumor Effects of Water-Soluble Intracellular Polysaccharide (IPSW-1) from Phellinus igniarius Mycelia.

Phellinus igniarius is a commonly used Chinese medicine fungus, and its polysaccharide is a valuable bioactive with antioxidant, antiaging, antitumor activities, etc. However, their bioactivities are influenced by their structural and physicochemical properties. Hence, this research isolated and purified homogeneous water-soluble intracellular polysaccharide (IPSW-1) from P. igniarius mycelia. A coherent study of its structural characteristics, conformation, and antitumor mechanisms was evaluated. The results showed IPSW-1 has no triple helical conformation according to the Congo red test. Based on FT-IR, periodate oxidation, Smith degradation, methylation analysis, 1H and 13C NMR spectroscopy data, and IPSW-1 consisted of α-d-glucopyranose (Glcp). The backbone of IPSW-1 consisted primarily of repeating three (1 → 6)-linked α-d-Glcp and one (1 → 3,4)-linked α-d-Glcp, with one terminal α-d-Glcp as side chains of 3-O-connected to the main chain for every four residues. The IPSW-1 had an inhibitory influence on HepG2 cell proliferation and inhibited the migration and invasion ability by down-regulating the expression levels of MMP-7 and RhoA. Moreover, IPSW-1 could inhibit the lysis of autophagosomes to inhibit autophagy and regulate mitochondrial membrane potential and pro-apoptotic protein Bax, which causes the caspase cascade to promote apoptosis, thereby inhibiting the role of tumor cells. These findings show IPSW-1 holds potential as an innovative functional food.

Biosynthesis of bimetallic Au-Ag nanoparticles using Abrus precatorius seed Extract: Analysis of photocatalytic, cytotoxic, and antibacterial activities

The present investigation aims to examine the bio-route preparation of gold-silver bimetallic nanoparticles using an aqueous seed extract of the Abrus precatorius plant. The bio-synthesized gold-silver bimetallic nanoparticles (AP-Au-Ag NPs) were characterized by various spectroscopic techniques. The surface plasmon resonance (SPR) peak at 555 nm for Au, 433 nm for Ag, and 546 nm for the Au-Ag alloy indicates that bimetallic NPs have been formed. FTIR data provided evidence of functional groups such as OH, CO, and NH2 (proteins, flavonoids, and carbohydrates). When making a bimetallic Au-Ag alloy, carbohydrates are useful as a capping agent and proteins as a reducing agent. The AP-Au-Ag NPs’ stability was assessed by looking at their negative zeta potential value of −21.5 mV. The spherical-shaped crystalline alloy AP-Au-Ag NPs was produced with an average particle size of 10 nm. The TEM images verified the presence of polydispersity in the AP-Au-Ag NPs. The synthesized alloy nanoparticles have a potential cytotoxic effect against MCF-7 cancer cell lines with an IC50 value of 25 ± 1.5 μg/mL and the AP-Au-Ag NPs were found to be a good antibacterial agent against gram-positive and gram-negative bacteria. During visible light photocatalysis, ciprofloxacin was not removed after 60 min of exposure when employing materials made of a pure monometallic nanoparticle. However, the use of bi-metallic nanoparticles made of gold and silver resulted in the breakdown of over 90% of the ciprofloxacin into minerals. The produced bi-metallic nanoparticles, composed of Au-Ag showed exceptional catalytic efficiency. The gold-silver alloyed nanoparticles showed the most promise and efficiency when compared to others.

Fabrication and characterization of active gelatin-based films integrated with nanocellulose-stabilized Pickering emulsion containing Oliveria Decumbens Vent. essential oil

Stabilizing essential oils (EOs) within biodegradable matrices to create homogeneous and stable films with desirable properties is challenging due to the hydrophobic nature of EOs, which hinders their uniform infusion into the matrix. In this study, we investigated the feasibility of creating active films made of gelatin, infused with nanocellulose-stabilized Pickering emulsion (PE) containing Oliveria Decumbens Vent. essential oil (OEO). The Pickering emulsion effectively stabilized the 50% v/v of OEO, which was subsequently incorporated into a gelatin film at 0, 3, 5, 7, and 9% v/v, to produce active films. FTIR data showed that the OEO-PE was physically trapped in the film matrix through hydrogen bonds, which was also verified by SEM micrographs. The addition of OEO-PE notably changed the films' mechanical properties, leading to reduced tensile strength and enhanced elongation (P < 0.05) with no significant impact on their water vapor permeability. The incorporation of OEO endowed the film matrix with high antioxidant and antibacterial activity against E. coli and S. aureus. Thermal analysis using differential scanning calorimetry showed a 36–171 °C endothermic peak in all films, due to water evaporation and melting. The gelatin film containing 9% OEO-PE exhibited superior physical properties, enhanced water resistance, and excellent antibacterial and antioxidant activity.

Synthesis, characterization of novel mannich bases and their acetylcholinesterase and glutathione S-transferase inhibitory properties: An in vitro and in silico mechanism research

In this study, 4-((3,4-Dimethoxybenzylidene)amino)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (4a-g) reacted with formaldehyde and 2,6-dimethylmorpholine to obtain seven novel potential biologically active 4-((3,4-Dimethoxybenzylidene)amino)-2-((2,6-dimethylmorpholino)methyl)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (5a-g). The structures (5a-g) of newly synthesized compounds were characterized using FT-IR, 1H-NMR, and 13C-NMR spectral data. The synthesized compounds (5a-g) were investigated for it is in vitro enzyme inhibition properties. Results demonstrated that the newly synthesized compounds had valuable enzyme inhibition activities against acetylcholinesterase (AChE) and glutathione S-transferase (GST) enzymes. Their Ki values were calculated in the range of 0.96 ± 0.0557- 9.7967 ± 5.3105 µM, while their IC50 values were calculated in the range of 1.333–3.551 µM. Tacrine was used for AChE, Ethacrynic acid was used for GST as positive standard. Molecular docking studies revealed that compound 5b binds to AChE and compound 5f binds to GST with high affinity (−10.2 and −9.1 kcal/mol) in protein-ligand complexes. The stability of the ligand-protein complexes was confirmed by 100 ns molecular dynamics simulations.

Combining Fourier-transform infrared spectroscopy and multivariate analysis for chemotyping of cell wall composition in Mungbean (Vigna radiata (L.) Wizcek)

BackgroundDissection of complex plant cell wall structures demands a sensitive and quantitative method. FTIR is used regularly as a screening method to identify specific linkages in cell walls. However, quantification and assigning spectral bands to particular cell wall components is still a major challenge, specifically in crop species. In this study, we addressed these challenges using ATR-FTIR spectroscopy as it is a high throughput, cost-effective and non-destructive approach to understand the plant cell wall composition. This method was validated by analysing different varieties of mungbean which is one of the most important legume crops grown widely in Asia.ResultsUsing standards and extraction of a specific component of cell wall components, we assigned 1050–1060 cm−1 and 1390–1420 cm−1 wavenumbers that can be widely used to quantify cellulose and lignin, respectively, in Arabidopsis, Populus, rice and mungbean. Also, using KBr as a diluent, we established a method that can relatively quantify the cellulose and lignin composition among different tissue types of the above species. We further used this method to quantify cellulose and lignin in field-grown mungbean genotypes. The ATR-FTIR-based study revealed the cellulose content variation ranges from 27.9% to 52.3%, and the lignin content variation ranges from 13.7% to 31.6% in mungbean genotypes.ConclusionMultivariate analysis of FT-IR data revealed differences in total cell wall (600–2000 cm−1), cellulose (1000–1100 cm−1) and lignin (1390–1420 cm−1) among leaf and stem of four plant species. Overall, our data suggested that ATR-FTIR can be used for the relative quantification of lignin and cellulose in different plant species. This method was successfully applied for rapid screening of cell wall composition in mungbean stem, and similarly, it can be used for screening other crops or tree species.

Zn-containing ionic liquids as effective catalysts for the condensation of camphor with diamines

The study is dedicated to the investigation of the catalytic activity of zinc carboxylates in the condensation reaction of camphor with aliphatic diamines. The reaction of camphor with 1,6-hexanediamine was selected as the model system. The research demonstrated that the reaction does not proceed without a catalyst, while the use of zinc carboxylates as catalysts leads to a higher conversion and selectivity compared to the classical catalyst for this reaction, Et2O∙BF3. The best results were achieved using zinc 2-ethylhexanoate, which provided an 88.4 % conversion of camphor and a 76.9 % selectivity for the formation of diimine. It was established that the catalytic activity of zinc carboxylates in the condensation reaction of camphor with diamines is related to the structure of the acid residue of the salt. Based on the obtained data, a reaction mechanism was proposed, associated with the formation of a complex between the zinc carboxylate and the initial amine, which is confirmed by FTIR and UV–vis spectroscopic data.

Synthesis, Characterization, Antimicrobial and DFT Studies of Novel Quinolino‐Pyrazole Derivatives

AbstractSynthesis of novel (E)‐N‐(4‐(substituted)benzylidene)‐6‐substituted‐1H‐pyrazolo[3,4‐b]quinoline‐1‐carbothioamides/carboxamides was achieved by the condensation of 6‐substituted‐1H‐pyrazolo[3,4‐b]quinoline‐1‐carbothioamides/carboxamides with substituted benzaldehydes in alcoholic medium in the presence of acetic acid. The structures of synthesized compounds are assigned on the basis of FT IR, 1H NMR, 13C NMR and Mass Spectral data. The compounds are subjected for their antibacterial, antifungal and DFT studies. Compounds, (E)‐6‐chloro‐N‐(4‐(dimethylamino)benzylidene)‐1H‐pyrazolo[3,4‐b]quinoline‐1‐carbothioamide (5 b), (E)‐6‐chloro‐N‐(4‐(dimethylamino)benzylidene)‐1H‐pyrazolo[3,4‐b]quinoline‐1‐carboxamide (5 f), and (E)‐6‐chloro‐N‐(4‐hydroxybenzylidene)‐1H‐pyrazolo[3,4‐b]quinoline‐1‐carboxamide (5 j) possessed pronounced antibacterial and antifungal activities due to their chemical structure.

Improvement of Bioavailability of Sildenafil Citrate Through Taste Masked Orodispersible Film for Pulmonary Hypertension Management.

The oral bioavailability of sildenafil citrate is approximately 43%, primarily limited by the low aqueous solubility and first-pass effect. Considering the drug properties and biopharmaceutical considerations, this study aimed to develop an immediate release, taste masked orodispersible film (ODF) of sildenafil citrate for the efficient management of pulmonary arterial hypertension (PAH). The optimization was done by applying 32 full-factorial design. The drug-loaded film was prepared and evaluated for the physical and mechanical parameters like; thickness, disintegration time, tensile strength, elongation, swelling index, content uniformity, disintegration and in vitro drug release in pH 6.2 stimulated salivary fluid. The FTIR and DSC data proved excellent compatibility between the drug and polymers used. The time taken for disintegration by the optimized film was about 62.66s, while the drug release was observed ~ 96% in 10min. Pharmacokinetic studies exhibited better sildenafil plasma level (p < 0.05) and Cmax (p < 0.001) of orally disintegrating film which is significantly higher than the oral drug solution. The AUC0-8 (24874.425 ± 1234.45ng. h/mL) in the oromucosal application was 1.2-fold more (p < 0.0001) than the control. The presence of sweetening and flavoring agents in the formulation masked the drug bitterness, resulting in a higher intake of the formulation in rats compared to the unmasked drug solution, as observed with in vivo taste masking studies. The importance of ODF as a feasible, effective, and optimal approach for delivering sildenafil citrate via oromucosal administration for the treatment of PAH was successfully highlighted by these results.

Statistical Design Approach for the Formulation And Optimization of Nanosponges Using Poorly Water-soluble Candidate.

Nanosponges are one of the most innovative ways to use the newest developments in nanodrugs delivery. Nanosponges can catch drugs that dissolve in water or ones that don't. This work uses statistical design to find the best nanosponges for drugs that don't dissolve easily and make them. It was looked into how to statistically make the most of the effects of independent factors. The ethyl cellulose ratio and stirring rate were chosen based on how they affected the dependent variables, such as particle size and how well they were trapped. FTIR, SEM, zeta potential, entrapment efficiency, and particle size data were used to test the nanosponges that were made. Using carbopol, the best lot of nanosponges was added to the gel. Using ethyl cellulose and polyvinyl alcohol as stabilizers in the emulsion liquid diffusion method, it was possible to make drug-loaded nanosponges. It was possible to make the nanosponges composition work better by using Central Composite Design. It has been seen that making drug-filled nanosponges improves stability. The study showcased the enhanced capacity of a formulation with decreased particle size and high entrapment efficiency to disseminate effectively.

Spectroscopic and computational investigations of isostructural phase transitions in urea 4-carboxyanilinium nitrate having trapped disordered-nitrate ions

Urea 4-carboxyanilinium nitrate (U4-CAN) and its functional groups deuterated counterpart dU4-CAN were studied using infrared vibrational spectroscopy and computational analysis. Using the known frequencies of the parent components the infrared vibrational frequencies of U4-CAN and dU4-CAN were assigned. FTIR study was carried out to understand how the intra-and inter-molecular interactions in the parent components are affected by U4-CAN co-crystal formation. U4-CAN undergoes isostructural phase transition at 359.1 K. Hence FTIR spectra of U4-CAN were also recorded at different temperature in the range 293 K to 368 K. The interesting observation seen with temperature dependent spectra was:(i) the spectral band intensity increased with increasing temperature and (ii) the peak position of almost all bands did not change in the entire temperature range studied. This results corroborate with the reported structural data of U4-CAN were in it is found that the structural phase transition is isostructural. Hence the crystal structure in the range 293 K to 368 K has same space group and differ only in few hydrogen bond interactions. In order to carry out various theoretical calculation of U4-CAN, the crystallographically obtained structure at 293 K was optimized by density functional theory (DFT) with B3LYP/6–311 G basis set. The theoretical calculated vibration spectra were similar to the experimentally obtained FTIR data. The fingerprint plot of U4-CAN obtained using CrystalExplorer 21 software indicated that the most prominent interaction corresponds to the short O···H contact. Noncovalent interaction (NCL) study indicated that the U4-CAN complex has steric, van der Waals and hydrogen bond interactions and the NH⋅⋅⋅⋅⋅O hydrogen bond interaction between NH3+/ NH2 moieties and NO3- was the strongest. From QTAIM calculation the strongest hydrogen bond interaction in U4-CAN complex was for NH.....O and NH.....N interactions.

Polygonum bistorta Linn. as a green source for synthesis of biocompatible selenium nanoparticles with potent antimicrobial and antioxidant properties.

Here, we report for the first time, green-synthesized selenium nanoparticles (SeNPs) using pharmacologically potent herb of Polygonum bistorta Linn. for multiple biomedical applications. In the study, a facile and an eco-friendly approach is utilized for synthesis of SeNPs using an aqueous roots extract of P. bistorta Linn. followed by extensive characterization via Fourier transform infrared spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Energy Dispersive X-Ray (EDX) analysis. The XRD and FTIR data determine the phase composition and successful capping of plant extract onto the surface of NPs while SEM and TEM micrographic examination reveals the elliptical and spherical morphology of the particles with a mean size of 69 ± 23nm. After comprehensive characterization, the NPs are investigated for antifungal, antibacterial, antileishmanial, antioxidant, and biocompatibility properties. The study reveals that Polygonum bistorta Linn. synthesized SeNPs exhibit significant antibacterial and antifungal activities with Staphylococcus aureus and Fusarium oxysporum inducing the highest zone of inhibition of 14 ± 1.0mm and 20 ± 1.2mm, respectively at the concentration of 40mg/mL. The NPs are also found to have antiparasitic potential against promastigote and amastigote forms of Leishmania tropica. Furthermore, the NPs are discovered to have excellent potential in neutralizing harmful free radicals thus exhibiting considerable antioxidant potential. Most importantly, Polygonum bistorta Linn. synthesized SeNPs showed substantial compatibility against blood cells in vitro studies, which signifies the nontoxic nature of the NPs. The study thus concludes that medicinally important Polygonum bistorta Linn. roots can be utilized as an eco-friendly, sustainable, and green source for the synthesis of pharmacologically potent selenium nanoparticles.

Acylated glucopyranosides: FTIR, NMR, FMO, MEP, molecular docking, dynamics simulation, ADMET and antimicrobial activity against bacterial and fungal pathogens

Carbohydrates, among the most abundant and widespread biomolecules in nature, play indispensable roles in diverse biological functions and represent a treasure trove of untapped potential for pharmaceutical applications. From this perspective, the present study was designed to explore and evaluate the synthesis and spectral characterization of methyl α-D-glucopyranoside derivatives 2-6 with different aliphatic groups through comprehensive in vitro antimicrobial screening, physicochemical analysis, molecular docking and molecular dynamics analysis, and pharmacokinetic prediction. The unimolar one-step propionylation of methyl α-D-glucopyranoside under controlled conditions furnished 6-O-propionyl derivative 2 and the development of glucoopyranoside-based potential antimicrobial derivatives, which were further converted into four newer 2,3,4-tri-O-glucopyranoside derivatives (3-6) in reasonably good yields. The chemical structures of the newly synthesized analogs were ascertained by analyzing their physicochemical, elemental, FTIR, and NMR spectroscopic data. In vitro antimicrobial tests against five bacteria and two fungi indicated the promising antibacterial functionality of these synthesized analogs compared with their antifungal activity. Structure-activity relationship (SAR) analysis indicated that adding lauroyl> stearoyl > palmitoyl groups to the ribose moiety increased the potency against bacterial and fungal strains. In support of this observation, molecular docking experiments were performed on the 3TI6 H1N1 receptor and the 6VMZ H5N1 receptor. Molecular interactions with solvents were investigated in terms of FMO, HOMO-LUMO, and MEP properties. In addition, a 100 ns molecular dynamics simulation process was performed to monitor the behavior of the complex structure formed by the receptor 6VMZ under in silico physiological conditions to examine its stability over time, which revealed a stable conformation and binding pattern in a stimulating environment of methyl α-D-glucopyranoside derivatives. Pharmacokinetic predictions were investigated to evaluate their absorption, distribution, metabolism and toxic properties, and the combination of pharmacokinetic and drug-likeness predictions has shown promising results in silico.