Monohydrate Crystals Research Articles

Growth of L-asparagine monohydrate organic single crystals: An experimental and DFT computational approach for nonlinear optical applications

Good optical quality of L-asparagine monohydrate (C4H8N2O3.H2O) organic single crystal has been grown by adopting natural slow evaporation process at room temperature from aqueous solutions. The lattice parameters obtained by powder X-ray diffraction data revealed orthorhombic crystal system of the harvested crystal. The morphology and planes of the crystal have been identified. The molecular vibrations and functional groups have been specified by Fourier transform infrared (FTIR) spectroscopy studies. Energy dispersive X-ray (EDX) study has been availed to find out the elements constituting the crystal. Scanning electron microscopy, (SEM), provided the surface morphology of the crystal. The dependence of dielectric properties on frequency and temperature have been investigated and the electronic polarizability (α) has been determined. UV–vis spectral analysis shows that the crystal possesses good optical transmittance in the visible part of the energy spectrum. The optical band gap and the Urbach energy have been determined from lower absorption edge. Third order nonlinear susceptibility χ(3), nonlinear refractive index (n2), and linear susceptibility χ(1) have been calculated by Miller's generalized rule. The first-principle computation of band structure of electrons and the electron density of states have been discussed, which suggest that the crystals possess direct band gap. Density Functional Theory (DFT) with B3LYP function by Gaussian09W software was utilized to calculate HOMO-LUMO energy gap as well as non-linear optical parameters namely, linear polarizability (α), hyperpolarizability (β and γ) and dipole moment (μ) of L-asparagine monohydrate crystal. All the findings prove that L-asparagine monohydrate is a promising NLO crystal.

The Involvement of Endoplasmic Reticulum Stress during the Interaction between Calcium Oxalate Crystals and Renal Tubular Epithelial Cells.

Our study aimed to elucidate the mechanisms behind the interaction between calcium oxalate (CaOx) crystals and renal tubular epithelial cells through transcriptome sequencing analysis. HK-2 cells were stimulated with or without CaOx monohydrate crystals and subjected to RNA-seq to assess the effects of CaOx crystals on gene expression changes, key pathways, and molecular players during this interaction. A total of 629 differentially expressed genes (DEGs) were identified between the control group and experimental group, with 491 genes up-regulated and 138 down-regulated. Functional enrichment analysis indicated that the DEGs were significantly associated with endoplasmic reticulum stress (ERS) and unfolded protein response. To validate our findings, we compared our results with the public dataset GSE73680 and confirmed the increased expression of two ERS-related DEGs, CHAC1 and FGF21, in renal papillary tissues from patients with CaOx stones. Collectively, these findings suggest that ERS plays a crucial role in the crystal-cell interaction and highlight the potential for developing therapeutic strategies aimed at reducing CaOx stone formation by targeting ERS-related molecules and pathways.

Supramolecular structure, DFT calculation and vibrational characterization of melamin-1-ium oxalurate monohydrate

Crystallization from an aqueous solution of melamine with parabanic acid was taken in a molar ratio of 1:1 leads to the formation of melamin-1-ium oxalurate monohydrate (MOX) crystals. The compound crystallizes in the centrosymmetric space group P21/n of the monoclinic system with four molecules per unit cell. The molecular geometry and vibrational frequencies of MOX in the ground state have been calculated by using the density functional hybrid function B3LYP 6–31+G(d) basis set. The results of optimized molecular structure are presented and compared with the experimental X-ray diffraction data. Furthermore, Fourier Transform Infrared (FT-IR) and Raman Spectra were used to conduct vibrational characterization to study the compound's structural groups. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs in the molecule and other related electronic properties have also been calculated. Besides, Molecular Electrostatic Potential (MEP) was performed to identify the possible electrophilic and nucleophilic sites. First order hyperpolarizability results establish the nonlinear response of the grown MOX crystal with respect to the electric field. Further, the crystal packing behaviour of MOX was studied quantitatively with the aid of Hirshfeld surface analysis.

Quercus dentata Thunb. leaves extract inhibits CaOx crystallization and ameliorates ethylene glycol-induced CaOx kidney stones via the OPN/CD44 and NLRP3 pathways

Ethnopharmacological relevanceThe leaves of Quercus dentata Thunb. (QD), a member of the Fagaceae family and genus Quercus, with distributions in China, Japan, Korea, and other regions. As recorded in the Ben Cao Gang Mu (Compendium of Materia Medica) and other classical Chinese medical texts, QD has been traditionally employed in Traditional Chinese Medicine (TCM) for their hemostatic and diuretic effects and has been used to treat urinary stones (Lin Zheng). It is also the main ingredient of the Mishitong capsule (MST), a Chinese patent drug, used for kidney stones and ureteral stones. Nonetheless, the specific active ingredients and the mechanisms of QD in treating kidney stones remain to be elucidated, which is crucial for advancing the scientific understanding and clinical application of this traditional medicine. Aim of studyThis study aimed to identify the active constituents of QD water extract (QDWE), explore its inhibitory effects on kidney stones through in vitro and in vivo studies, and elucidate the underlying mechanisms of the OPN/CD44 axis and the NLRP3 signaling pathway to provide a full understanding of its potential as a novel treatment approach against kidney stones. Materials and methodsThe micromolecular components in the supernatant of QDWE (QDS) were analyzed by UPLC-Q-Exactive-Orbitrap-MS and the monosaccharide composition of the macromolecular polysaccharide components in the crude polysaccharide (QDP) was determined by pre-column derivatization in HPLC. The effects of QDWE, QDS and QDP on the shape, size, and structure of calcium oxalate (CaOx) crystals in vitro were explored by XRD, FTIR and SEM. The effects of QDWE, QDS and QDP on CaOx kidney stones in SD rats induced by ethylene glycol and VD3 were compared in vivo. Furthermore, the underlying mechanisms of OPN/CD44 and NLRP3 pathways were investigated by Western blot analysis. ResultsThere were 32 compounds identified in QDS. The monosaccharide composition ratio of QDP was Man: L-Rha: D-GlcA: D-GalA: D-Glc: D-Gal: L-Ara = 1.01: 22.52: 8.27: 38.61: 3.43: 17.80: 6.38, indicating a mixture of pectin-type acidic heteropolysaccharides. QDP had a more significant inhibitory effect on CaOx crystals in vitro than QDWE, which can inhibit the formation of CaOx monohydrate crystals (COM) and convert them into thermodynamically unstable CaOx dihydrate (COD) crystals. The high dose of QDWE exhibited significant in vivo efficacy (P < 0.05), including anti-calculus, diuretic effects, and kidney protection, marked by decreased calcification and stone formation, alongside improved kidney vitality. Furthermore, the protective effects of QDWE were demonstrated to be associated with the OPN/CD44 and NLRP3 pathways. ConclusionThe studies identified and analyzed the active constituents of QDWE. Among these, QDP significantly inhibited CaOx crystal generation in vitro and could be a potential component for the treatment of urinary stones in QDWE. Moreover, the results indicated that QDWE had a remarkable therapeutic effect on CaOx stones by modulating the OPN/CD44 axis to affect stone formation and the NLRP3 signaling pathway to mediate inflammation, providing an experimental basis for the mechanism of anti-urinary stone and deep development of QD.

Synthesis, structural, optical, thermal, Hirshfeld surface analysis and antibacterial investigations of bis(2-aminobenzothiazolium) tetrabromozincate (II) monohydrate

Bis(2-aminobenzothiazolium) tetrabromozincate (II) monohydrate crystal were produced by the slow evaporation of solution technique (SEST) at room temperature and their triclinic structure was determined using single-crystal X-ray diffraction (XRD). FT-IR spectrum analysis revealed the existence of a protonated NH group with symmetric stretching frequency. In UV-DRS, direct band gap energy was determined using the Kubelka–Munk algorithm. The absorption is primarily due to the transitions within the organic part of the hybrid and charge transfer. The compound exhibit solid-state fluorescence at room temperature consistent with photoluminescence investigation. The thermal stability of the compound indicates that the process was exothermic. The CSM calculation of ZnX42- (X=Br) closely aligns with the ideal tetrahedral geometry of the anions. Hirshfeld surface analysis which is obtained from single-crystal XRD data is used to investigate the intermolecular interactions and crystal packing and exposes stronger contacts associated with strong interactions. The antibacterial studies of the investigated compound was comprehensively examined against pathogens including Enterococcus faecalis, Streptococcus pyogenes, Pseudomonas aeruginosa and Proteus mirabilis by using agar well diffusion method. The results indicate significant efficacy in inhibiting bacterial growth for the compound.

In Vitro and In Vivo Antiurolithic Effect of Betulinic Acid Obtained from Citharexylum mirianthum.

The study aimed to investigate the potential antiurolithic effects of extracts, fractions, and betulinic acid (BA) from Citharexylum mirianthum. In vitro analysis involved precipitating calcium oxalate (CaOx) crystals in urine. For in vivo studies, rats were divided into four groups: naive; vehicle; potassium citrate (KC); and BA. Urolithiasis was induced using ethylene glycol and ammonium chloride. After seven days, urine, blood, and kidney tissues were evaluated. The results showed that methanolic extract, hexane, dichloromethane, and ethyl acetate fractions, as well as BA, reduced CaOx crystal formation. In vivo, the vehicle-treated group exhibited reduced urinary volume and Na+ excretion, while the BA-treated group showed restored urinary volume and Na+ excretion similar to the naive group. BA also significantly reduced urinary monohydrate and dihydrate crystal formation, comparable to the KC group. Other urinary parameters remained unchanged, but plasma analysis revealed decreased Na+, K+, and Ca2+ in the KC group. Renal tissue analysis indicated reduced lipid hydroperoxides and increased reduced glutathione in all urolithiasis groups, with unchanged nitrite levels. BA treatment also improved renal corpuscle morphology. Overall, our findings demonstrate that treatment with BA effectively prevented kidney damage induced by EG+AC ingestion, thereby improving renal function in the urolithiasis model.

Effects of the concentration of seeds, finite time-dependent supersaturations, and viscosity on the crystallization kinetics of monosodium urate monohydrate.

Although the crystallization of monosodium urate monohydrate (MSUM) has a crucial role in the occurrence of gout, which is an inflammatory arthritis disease, theoretical models have not been able to describe all features observed in its seeded growth kinetics. In contrast to previous modeling approaches, we show that our model can reproduce qualitative features typically observed in experiments. In particular, our results show that the higher the initial supersaturation and the lower the viscosity, the faster the crystallization kinetics, and they also indicate that there are distinct growth regimes for low and high concentrations of seeds. In this work, we introduce an alternative approach based on a master equation that allows us to incorporate hypotheses for the seeded growth crystallization of MSUM in a more transparent way. Such an approach includes not only effects that are related to the finite time-dependent supersaturation and concentration of seeds, but it can also be used to determine how the viscosity of the solution can affect the crystallization kinetics of MSUM molecules.

Unraveling the pathological biomineralization of monosodium urate crystals in gout patients

Crystallization of monosodium urate monohydrate (MSU) leads to painful gouty arthritis. Despite extensive research it is still unknown how this pathological biomineralization occurs, which hampers its prevention. Here we show how inflammatory MSU crystals form after a non-inflammatory amorphous precursor (AMSU) that nucleates heterogeneously on collagen fibrils from damaged articular cartilage of gout patients. This non-classical crystallization route imprints a nanogranular structure to biogenic acicular MSU crystals, which have smaller unit cell volume, lower microstrain, and higher crystallinity than synthetic MSU. These distinctive biosignatures are consistent with the template-promoted crystallization of biotic MSU crystals after AMSU at low supersaturation, and their slow growth over long periods of time (possibly years) in hyperuricemic gout patients. Our results help to better understand gout pathophysiology, underline the role of cartilage damage in promoting MSU crystallization, and suggest that there is a time-window to treat potential gouty patients before a critical amount of MSU has slowly formed as to trigger a gout flare.

Performance and microstructural development of 3D printable MgO-SiO2 mixes containing magnesium silicate monohydrate

This study investigated the inclusion of magnesium silicate monohydrate (MSMH) crystal in MgO–SiO2 mixes designed for extrusion-based 3D printing. Considering the adjustment and optimization of rheological properties are fundamental for the printability of cement pastes, the dynamic rheology, thixotropy and strength development of the prepared mixes were analyzed to characterize their fresh properties, workability, buildability, and mechanical performance. Furthermore, isothermal calorimetry, X-ray diffraction (XRD), thermogravimetric analysis (TG/DTG), and scanning electron microscopy (SEM) were employed to investigate the phase composition and microstructural evolution of the pastes, with and without the presence of MSMH. Addition of MSMH at 2 % of the binder component significantly enhanced the plastic viscosity, dynamic yield stress and thixotropy. Pastes incorporating 2 % MSMH exhibited excellent structural build-up without affecting extrudability, with a minimal strain deformation in the printed structure. The compressive strength of all pastes exceeded 20 MPa after 3 days, reaching ∼50 MPa at 28 days with 2 % MSMH inclusion. The introduction of MSMH improved the peak heat flow measured by isothermal calorimetry and enhanced the formation and growth of hydration products after 7 days of curing, resulting in a more compact microstructure.

Hydrogel Nanoparticles Enable Nucleation Barrier Regulation and Ion Anchoring as an Alternative Pathway for Monosodium Urate Monohydrate Crystallization Control.

Gout flare-up, commonly resulting from monosodium urate monohydrate (MSUM) crystallization, has led to painful inflammatory arthritis among hundreds of millions of people. Herein, a kind of hydrogel nanoparticles (HNPs) with specific properties was developed, aimed at providing a promising pathway for MSUM crystallization control. The experimental and molecular dynamics simulation results synchronously indicate that the fabricated HNPs achieve efficient inhibition of MSUM crystallization governed by the mechanism of "host-guest interaction" even under very low-dose administration. HNPs as the host dispersed in the hyperuricemic model effectively lift the relative heterogeneous nucleation barrier of the MSUM crystal and hinder solute aggregation with strong electronegativity and hydrophobicity. The initial appearance of MSUM crystals was then delayed from 94 to 334 h. HNPs as the guest on the surface of the formed crystal can decelerate the growth rate by anchoring ions and occupying the active sites on the surface, and the terminal yield of the MSUM crystal declined to less than 1% of the control group. The good biocompatibility of HNPs (cell viability > 94%) renders it possible for future clinical applications. This study can guide the rational design of inhibitory nanomaterials and the development of their application in the control of relevant pathological crystallization.

Chronic multiarticular tophaceous gout with abnormally large tophi, case of surgical intervention: a case report from Nepal

Introduction and importance: Gout is an inflammatory disease caused by the deposition of monosodium urate monohydrate crystals around the synovial joints, affecting the first metatarsophalangeal joints followed by ankle and knees. It is found to be more prevalent among men and older women. Tophi tends to develop if the acute phase of the disease is not controlled. In contrast, our patient had an unusual presentation of multiple tophi affecting several joints accompanied by deformities. Case presentation: Here, the authors present a case of a 63 years old male with chronic multiarticular tophaceous gout with a history of more than 30 years. He presented with multiple joint deformities and prior surgical history of excision of tophi. Laboratory reports revealed elevated serum uric acid, and X-ray showed joint deformities with tophi. However, the parameters of renal function test were normal. Surgical excision of the tophi was done. Clinical discussion: Gout is one of the most common inflammatory arthritis, which if untreated can progress to tophi formation. The diagnosis can be made clinically and by several investigations including serum uric acid estimation and aspiration of the joint to reveal monosodium urate monohydrate crystals. A long standing case of multiarticular tophi causing joint deformities does require surgical intervention. Conclusion: Early treatment and diagnosis of hyperuricemia prevent the progression to gouty arthritis and tophi formation. Long history of multiple tophaceous gout is an unusual presentation, which we intend to present here as a novel case report. Nevertheless, such cases require surgical interventions.

Tartronic Acid as a Potential Inhibitor of Pathological Calcium Oxalate Crystallization.

Kidney stones are a pervasive disease with notoriously high recurrence rates that require more effective treatment strategies. Herein, tartronic acid is introduced as an efficient inhibitor of calcium oxalate monohydrate (COM) crystallization, which is the most prevalent constituent of human kidney stones. A combination of in situ experimental techniques and simulations are employed to compare the inhibitory effects of tartronic acid with those of its molecular analogs. Tartronic acid exhibits an affinity for binding to rapidly growing apical surfaces of COM crystals, thus setting it apart from other inhibitors such as citric acid, the current preventative treatment for kidney stones. Bulk crystallization and in situ atomic force microscopy (AFM) measurements confirm the mechanism by which tartronic acid interacts with COM crystal surfaces and inhibits growth. These findings are consistent with in vivo studies that reveal the efficacy of tartronic acid is similar to that of citric acid in mouse models of hyperoxaluria regarding their inhibitory effect on stone formation and alleviating stone-related physical harm. In summary, these findings highlight the potential of tartronic acid as a promising alternative to citric acid for the management of calcium oxalate nephropathies, offering a new option for clinical intervention in cases of kidney stones.

The impact of crystal phase transition on the hardness and structure of kidney stones

Calcium oxalate kidney stones, the most prevalent type of kidney stones, undergo a multi-step process of crystal nucleation, growth, aggregation, and secondary transition. The secondary transition has been rather overlooked, and thus, the effects on the disease and the underlying mechanism remain unclear. Here, we show, by periodic micro-CT images of human kidney stones in an ex vivo incubation experiment, that the growth of porous aggregates of calcium oxalate dihydrate (COD) crystals triggers the hardening of the kidney stones that causes difficulty in lithotripsy of kidney stone disease in the secondary transition. This hardening was caused by the internal nucleation and growth of precise calcium oxalate monohydrate (COM) crystals from isolated urine in which the calcium oxalate concentrations decreased by the growth of COD in closed grain boundaries of COD aggregate kidney stones. Reducing the calcium oxalate concentrations in urine is regarded as a typical approach for avoiding the recurrence. However, our results revealed that the decrease of the concentrations in closed microenvironments conversely promotes the transition of the COD aggregates into hard COM aggregates. We anticipate that the suppression of the secondary transition has the potential to manage the deterioration of kidney stone disease.

Dielectric, structural, and optical studies of l-histidine glutarate monohydrate (LHGMH): an organic crystal

This study used the slow evaporation of solvent technique to create L-histidine glutarate monohydrate (LHGMH) crystals. The LHGMH crystals were characterized by single-crystal XRD, Raman, UV-Visible, second harmonic generation, and dielectric tests. The temperature coefficient of solubility of the sample is positive. The LHGMH crystallized as an orthorhombic structure with the space group P212121. Raman spectroscopy described the sample’s molecular vibrations. The UV-Vis spectra demonstrated the optical transparency of the LHGMH. The bandgap of LHGMH is 5.30 eV. The frequency and temperature-dependent fluctuations of the dielectric value, together with the loss factor, were investigated in the dielectric test.

A classical review on Guduchi Taila

Guduchi Taila is an exquisite referred to in administration of Vatarakta. Guduchi Taila is one of the efficient medicines which contain Guduchi Kwath, Guduchi Kalka, Dugdha, processed in Til Taila only used with the aid of Vaishya’s in Vatarakta. Gouty Arthritis can be well correlated to Vata-Pithadhika Vatarakta. Gout is a pathological response of joint or periarticular tissues which result from deposition of monosodium urate monohydrate crystal in joint and tissues. Vatarakta is one of the fundamental articular diseases which are characterized through severe ache, tenderness, inflammation and burning sensation in the affected joints. Due to its anti-inflammatory analgesic and arthritis properties Guduchi Taila is extensively used in Saruk, Daha, Shopha Vatarakta, these are the signs and symptoms of Vatapittasdika Vatarakta. So, the pharmacology properties and probable mode of action of Guduchi Taila has been discussed in this article.

The inhibitory effects of epigallocatechin-3-gallate on calcium oxalate monohydrate crystal growth, aggregation and crystal-cell adhesion

Epigallocatechin-3-gallate (EGCG), a predominant phytochemical in tea plant, has been reported to prevent kidney stone formation but with vague mechanism. We investigated modulatory effects of EGCG (at 0.1–100 µM) on calcium oxalate monohydrate (COM) crystals at various stages of kidney stone development. EGCG significantly increased crystal size (at 1–100 µM), but decreased crystal number (at 10–100 µM), resulting in unchanged crystal mass and volume. Interestingly, EGCG at 10–100 µM caused morphological change of the crystals from typical monoclinic prismatic to coffee-bean-like shape, which represented atypical/aberrant form of COM as confirmed by attenuated total reflection - Fourier transform infrared (ATR-FTIR) spectroscopy. EGCG at all concentrations significantly inhibited crystal growth in a concentration-dependent manner. However, only 100 µM and 10–100 µM of EGCG significantly inhibited crystal aggregation and crystal-cell adhesion, respectively. Immunofluorescence staining (without permeabilization) revealed that surface expression of heat shock protein 90 (HSP90) (a COM crystal receptor) on MDCK renal cells was significantly decreased by 10 µM EGCG, whereas other surface COM receptors (annexin A1, annexin A2, enolase 1 and ezrin) remained unchanged. Immunoblotting showed that 10 µM EGCG did not alter total level of HSP90 in MDCK cells, implicating that its decreased surface expression was due to translocation. Our data provide a piece of evidence explaining mechanism underlying the anti-lithiatic property of EGCG by inhibition of COM crystal growth, aggregation and crystal-cell adhesion via reduced surface expression of HSP90, which is an important COM crystal receptor.

Effect of Blumea Balsamifera Extract on the Kinetics of Calcium Oxalate Monohydrate (COM) Dissolution

Blumea balsamifera is a commercially available herbal drug that has anti-urolithic and diuretic properties. This study quantifies the effect of B. balsamifera extract on the dissolution kinetics of Calcium Oxalate Monohydrate (COM) crystals by modeling the dissolution of Ca2+. COM dissolution follows a first-order diffusion-controlled process. The extract did not change the dissolution phenomena. At 10 ppm, the extract had no significant effect on the rate constant (P = 0.166) and surface concentration (P = 0.372). Increasing the extract to 20 ppm did not change the dissolution phenomena and model parameters. The extract significantly decreases the equilibrium Ca2+ concentration with P = 0.0010 and P = 0.0179 at 10 and 20 ppm of extract, respectively. B. balsamifera extract binds free Ca2+ in the synthetic urine. This increases the amount of Ca2+ that dissolves but does not significantly increase the rate of dissolution suggesting that urine volume is more important for COM stone dissolution.

Synthesis, Growth and Characterization of L-Glycine Glycinium Hydrochloride Monohydrate Crystals: A New Nonlinear Optical Material

L-Glycine Glycinium Hydrochloride Monohydrate (L-GGHCM), a new second-order nonlinear optical crystal, was produced using the slow evaporation process with double distilled water as a solvent. Powder XRD analysis was completed in order to identify the crystallinity sample. In the orthorhombic system with space group P[Formula: see text], L-GGHCM expands in accordance with structural improvement. A single crystal XRD analysis discovered the extended framework architecture of L-GGHCM, a self-assembly process involving short-range and directed bonds, among many other interactions. The optical quality and transmission of the synthesized crystal were determined using UV–visible and fluorescence spectrum analysis. The effectiveness of L-GGHCM’s second harmonic generation is roughly 1.7 times compared to a standard potassium dihydrogen orthophosphate sample. Thermal analysis is used to study a material’s thermal stability and internal decomposition. L-glycine glycinium hydrochloride monohydrate crystal is shown to have good thermal stability.

Kinetics of the antisolvent crystallization of manganese sulfate monohydrate from a pregnant leach solution

Kinetics of the antisolvent crystallization of manganese sulfate monohydrate from a pregnant leach solution

Biliary sludge syndrome induced by cephalosporins in children: clinical and diagnostic markers, management

Biliary sludge can occur when taking medicines (oral contraceptives, cephalosporins, octreotide, furosemide, clofibrate, morphine, calcium preparations, etc.). In particular, 30–40 % of ceftriaxone, which is widely used in pediatric inpatient practice, is excreted with bile, 5–15 % of all side effects of the drug are due to biliary sludge. The mechanism of ceftriaxone-associated biliary sludge is due to the fact that ceftriaxone competes with bilirubin for albumin, which induces an increase in unconjugated bilirubin in the blood. The drug enters the bile in the form of a divalent anion, binds to calcium in ceftriaxone-calcium complexes with inclusions of cholesterol monohydrate crystals and bilirubinate granules. In patients taking cephalosporins, when complaints from the gastrointestinal tract appear, ultrasound screening is mandatory. Children with a family history of gallstone disease and risk factors should undergo ultrasound screening on the 10th day and 1 month after treatment with cephalosporins, even in the absence of complaints. The administration of ursodeoxycholic acid leads to a significant regression of clinical symptoms of biliary sludge and objective ultrasound signs in 2/3 of children after 2 months.