Chemical Composition Research Articles

Temperature and pressure-induced excitation-dependent emissions in zero-dimensional hybrid metal halides with mixed halogens.

Zero-dimensional (0D) hybrid metal halides (HMHs) have emerged as a promising platform for exploring excitation-dependent multicolor luminescent materials owing to their diverse crystal structures and chemical compositions. Nevertheless, understanding the mechanism behind excitation-dependent emissions (EDEs) in 0D HMHs and achieving precise modulation remains challenging. In this work, the delicate regulations on the EDE of 0D (DMEDABr)4SnBr3I3 (DMEDA: N, N'-dimethylethylenediamine) with mixed halogens are achieved under low temperature and high pressure, respectively. The inhomogeneous halogen occupation at the atomic scale leads to the formation of Br-rich and I-rich SnX6 (X = Br, I) octahedra, which act as distinct luminescent centers upon photoexcitation. At low temperatures, the narrowed photoluminescence spectra could distinguish the individual emissions from different luminescent centers, resulting in a pronounced EDE of (DMEDABr)4SnBr3I3. In addition, the contraction and distortion of the luminescent SnX6 (X = Br, I) centers at high pressure further result in different degrees of emission shifts, giving rise to the gradual emergence and disappearance of EDE. This work elucidates the underlying mechanism of EDE in 0D HMHs and highlights the crucial role of halogens in determining the optical properties of metal halides.

Synthesis, Characterization, and Applications of Carbon Dots for Determination of Pharmacological and Biological Samples: A Review.

Carbon dots (CDs) are a novel category of carbon-based nanomaterials characterized by their small size, often less than 10 nm. CDs physical, chemical, and optical properties can be tuned using one-pot assembly. Because of their non-toxicity, biocompatibility, chemical and physical responsiveness, photo- and chemical-bleaching resistance, and low cost, nanoparticles have become incredibly versatile. They find various applications in detecting inorganic substances, bio sensing, visualizing cells, studying biological processes in live cells, and aiding in medication delivery. Additionally, CDs exhibit versatility in electronics and energy storage, making them promising candidates for applications in solar cells, light-emitting diodes, and supercapacitors. CDs are more photo stable for hours than typical fluorescent semiconductor quantum dots. Before applying CDs, they must be characterized. Techniques such as UV-VIS spectroscopy, fluorescence spectrophotometry, FT-IR, TEM, XRD, Raman spectroscopy, and NMR are commonly used to assess their photophysical and structural properties. This article review explores the synthesis, characterization applications of CDs in analytical techniques for the determination of various analytes. The article provides a detailed analysis of the different methodologies used to make nanomaterials and devices for the characterization of CDs. It also discusses the challenges that arise when using CDs in analytical techniques for detecting different analytes. The focus of this review is on accurately determining pharmaceutical and biological samples using CDs as sensing probes.

Effect of common horsetail extract on growth characteristics, essential oil yield and chemical compositions of basil (Ocimum basilicum L.)

To investigate the effect of horsetail extract containing high silicon on morphological traits, growth, content, and compositions of essential oil of sweet basil (Ocimum basilicum L.) an experiment turned into carried out in the shape of a randomized complete block design with three replications. Foliar treatment of horsetail extract with zero, 0.5, 1, and 2% concentrations was applied on 6–8 leaf plants. The assessed traits include plant height, number of leaves per plant, number of sub-branches, leaf area index, plant fresh weight, plant dry weight, total anthocyanin, the content of total phenol and total flavonoid, antioxidant activity, essential oil content, and compounds were measured. The findings demonstrated that the increase of silicon-containing horsetail extract enhanced the improved increase in growth and phytochemical trait values. The use of horsetail extract in the 2% treatment increased plant height, the number of leaves per plant, the number of sub-branches, leaf area index, fresh weight, and dry weight of the plant by 49.79, 45.61, 91.09, 99.78, 52.78 and 109.25%, respectively, compared to the control. The highest content of total phenol (2.12 mg GAE/g DW), total flavonoid (1.73 mg RE/g DW), total anthocyanin (0.83 mg C3G/g DW), and antioxidant activity (184.3 µg/ml) was observed in the 2% extract treatment. The content of essential oil increased with increasing the concentration of horsetail extract, so the highest amount of essential oil was obtained at the concentration of 2%, which increased by 134.78% compared to the control. By using GC–MS, the essential oil was analyzed. The main components of the essential oil include methyl eugenol (12.93–25.93%), eugenol (17.63–27.51%), 1,8-cineole (15.63–20.84%), linalool (8.31–19.63%) and (Z)-caryophyllene (6.02–14.93%). Increasing the concentration of horsetail extract increased the compounds of eugenol, 1,8-cineole, and linalool in essential oil compared to the control, but decreased the compounds of methyl eugenol and (Z)-caryophyllene. Foliar spraying of horsetail extract, which contains high amounts of silicon, as a stimulant and biological fertilizer, can be a beneficial ingredient in increasing the yield and production of medicinal plants, especially in organic essential oil production.

Studies of Protein Binding to Biomimetic Membranes Using a Group of Uniform Materials Based on Organic Salts Derived From 8-Anilino-1-naphthalenesulfonic Acid.

Tuning the 8-anilino-1-naphthalenesulfonic acid (ANS) structure usually requires harsh conditions and long reaction times, which can result in low yields. Herein, ANS was modified to form an ANS group of uniform materials based on organic salts (GUMBOS), prepared with simple metathesis reactions and distinct cations, namely tetrabutylammonium (N4444), tetrahexylammonium (N6666), and tetrabutylphosphonium (P4444). These ANS-based GUMBOS were investigated as fluorescent probes for membrane binding studies with four proteins having distinct physicochemical properties. Liposomes of 1,2-dimyristoyl-sn-glycero-3-phosphocholine were employed as membrane models as a result of their ability to mimic the structure and chemical composition of cell membranes. Changes in fluorescence intensity were used to monitor protein binding to liposomes, and adsorption data were fitted to a Freundlich-like isotherm. It was determined that [N4444][ANS] and [P4444][ANS] GUMBOS have enhanced optical properties and lipophilicity as compared to parent ANS. As a result, these two GUMBOS were selected for subsequent protein-membrane binding studies. Both [N4444][ANS] and [P4444][ANS] GUMBOS and parent ANS independently reached membrane saturation within the same concentration range. Furthermore, distinct fluorescence responses were observed upon the addition of proteins to each probe, which demonstrates the impact of properties such as lipophilicity on the binding process. The relative maintenance of binding cooperativity and maximum fluorescence intensity suggests that proteins compete with ANS-based probes for the same membrane binding sites. Finally, this GUMBOS-based approach is simple, rapid, and involves relatively small amounts of reagents, making it attractive for high-throughput purposes. These results presented herein can also provide relevant information for designing GUMBOS with ameliorated properties.

PRODIGE - Planet-forming disks in Taurus with NOEMA. II. Modeling the CO (2-1) isotopologue emission of the Class II T Tauri disks in Taurus

To understand how planets form in protoplanetary disks, it is necessary to characterize their gas and dust distribution and masses. This requires a combination of high-resolution dust continuum and molecular line interferometric observations, coupled with advanced theoretical models of protoplanetary disk physics, chemical composition, and radiative transfer. We aim to constrain the gas density and temperature distributions as well as gas masses in several T Tauri protoplanetary disks located in Taurus. We use the 12CO, 13CO, and C18O (2-1) isotopologue emission observed at $0.9 with the IRAM NOrthern Extended Millimeter Array (NOEMA) as part of the MPG-IRAM Observatory Program PRODIGE (PROtostars and DIsks: Global Evolution \, PIs: P. Caselli Th. Henning). Our sample consists of Class II disks with no evidence of strong radial substructures. We use these data to constrain the thermal and chemical structure of these disks through theoretical models for gas emission. To fit the combined optically thick and thin CO line data in Fourier space, we developed the DiskCheF code, which includes the parameterized disk physical structure, machine-learning (ML) accelerated chemistry, and the RADMC-3D line radiative transfer module. A key novelty of DiskCheF is the fast and feasible ML-based chemistry trained on the extended grid of the disk physical-chemical models precomputed with the ANDES2 code. This ML approach allows complex chemical kinetics models to be included in a time-consuming disk fitting without the need to run a chemical code. We present a novel approach to incorporate chemistry into disk modeling without the need to explicitly calculate a chemical network every time. Using this new disk modeling tool, we successfully fit the 12CO, 13CO, and C$ $O (2-1) data from the CI, CY, DL, DM, DN, and IQ Tau disks. The combination of optically thin and optically thick CO lines allows us to simultaneously constrain the disk temperature and mass distribution, and derive the CO-based gas masses. The best-fit disk gas masses range between 0.005 and $0.04 M_ sun $. These values are in reasonable agreement with the disk dust masses rescaled by a factor of 100 as well as with other indirect gas measurements via, for example, modeling of the wavelength dependence of the dust continuum emission radii, and HD and CO isotopologue emission.

Additive manufacturing with varying material properties of thermosetting reactive polymers: a framework and comparison of different modes for implementing material transitions

Additive Manufacturing with Varying Material Properties enables controlled spatial variation of material properties in 3D-printed components, facilitating custom-tailored characteristics, added functionalities and reduced assembly processes. To promote this approach in building façade applications, this paper presents a novel framework for Additive Manufacturing with varying material properties using a thermosetting reactive polymer, specifically polyurethane. By dynamically changing the polyurethane’s chemical composition, the material properties can be precisely controlled. The framework’s individual aspects, including the material, hardware setup and computational system, are described in detail. Additionally, the research explores the implementation of material transitions with this framework, highlighting three different modes (horizontal, vertical and multi plane) and their impact on print time and material consumption. The paper concludes by discussing the potential of this approach for building façade applications, addressing current challenges and outlining future research directions.

Potential Role and Mechanism of Mulberry Extract in Immune Modulation: Focus on Chemical Compositions, Mechanistic Insights, and Extraction Techniques

Potential Role and Mechanism of Mulberry Extract in Immune Modulation: Focus on Chemical Compositions, Mechanistic Insights, and Extraction Techniques

Phytochemistry of genus Buxus and pharmacology of Cyclovirobuxine D.

Genus Buxus plants, commonly known as "boxwood", are widely distributed in China. The stems, branches, and leaves of the plant are traditionally used for rheumatism, toothache, chest pain, abdominal gas, and other diseases. However, an overview of the genus Buxus remains to be provided. To provide a scientific basis for the appropriate use and further research the recent advancements in the traditional usage, phytochemistry, and, pharmacology of Buxus. Chemical composition and pharmacological correlation studies through a literature review. Between 1970 and 2023, the available data concerning Buxus was compiled from online scientific sources, such as Sci-Finder, PubMed, CNKI, Google Scholar, and the Chinese Pharmacopoeia. Plant names were verified from "The Plant List'.Results: To date, 266 structurally diverse chemicals have been extracted and identified from the genus Buxus. Alkaloids constitute one of its primary bioactive phytochemicals. A summary of the channels of action of Cyclovirobuxine D on the cytotoxicity of a variety of cancers has been provided. Numerous findings from contemporary phytochemical and pharmacological studies support the traditional use, facilitating its application. Further research is necessary to address various shortcomings, including the identification of the active ingredients and quality control of the genus Buxus.

Peculiarities of the chemical enrichment of metal-poor stars in the Milky Way Galaxy

The oldest stars in the Milky Way are metal-poor with Fe/H $<$ -- 1.0, displaying peculiar elemental abundances compared to solar values. The relative variations in the chemical compositions among stars is also increasing with decreasing stellar metallicity, allowing for the pure signature of unique nucleosynthesis processes to be revealed. The study of the $r$-process is, for instance, one of the main goals of stellar archaeology and metal-poor stars exhibit an unexpected complexity in the stellar production of the $r$-process elements in the early Galaxy. In this work, we report the atmospheric parameters, main dynamic properties, and the abundances of four metal-poor stars: HE 1523-–0901, HD 6268, HD 121135, and HD 195636 (--1.5 $>$ Fe/H The abundances were derived from spectra obtained with the HRS echelle spectrograph at the Southern African Large Telescope, using both local and non-local thermodynamic equilibrium (LTE and NLTE) approaches, with the average error between 0.10 and 0.20 dex. Based on their kinematical properties, we show that HE 1523--0901 and HD 195636 are halo stars with typical high velocities. In particular, HD 121135 displays a peculiar kinematical behaviour, making it unclear whether it is a halo or an accreted star. Furthermore, HD 6268 is possibly a rare prototype of very metal-poor thick disk stars. The abundances derived for our stars are compared with theoretical stellar models and with other stars with similar metallicity values from the literature. HD 121135 is Al-poor and Sc-poor, compared to stars observed in the same metallicity range (--1.62 $>$ Fe/H $>$--1.12). The most metal-poor stars in our sample, HE 1523 -- 0901, HD 6268, and HD 195636, exhibit anomalies that are better explained by supernova models from fast-rotating stellar progenitors for elements up to the Fe group. Compared to other stars in the same metallicity range, their common biggest anomaly is represented by the low Sc abundances. If we consider the elements beyond Zn, HE 1523--0901 can be classified as an r-II star, HD 6268 as an r-I candidate, and HD 195636 and HD 121135 exhibiting a borderline $r$-process enrichment between limited-r and r-I star. Significant relative differences are observed between the $r$-process signatures in these stars.

Effectiveness of lime kiln dust on swelling of subgrade expansive soil

BackgroundThe structure of flexible or rigid pavement built on expansive subgrade soil that has a volumetric change is vulnerable to many problems that might cause failure. Pavement and construction became more durable and economical by enhancing the quality of subgrade expansive soil. Solid waste recycling has become very popular recently as a means of attaining sustainable waste management, so using lime kiln dust (LKD), which is a by-product of quick lime production, to treat expansive soil in pavement subgrades. This research describes the effect of LKD on the chemical composition, strength, and swelling of high and low-plastic clay that were extracted from two sites. The minimum LKD required for treating expansive soils was determined by using the Eades and Grim pH test. From tests, it was found that the addition of LKD increased the shrinkage limit by a range (250–500)% and decreased the plasticity and swelling potential by between (50 and 100)% of expansive subgrade soils. The strength according to CBR, increased approximately by 150% for CL soil and 800% for CH soil.ResultsThe optimal percentage of LKD for CH soil is 6%, and for CL soil, it is 2%. The plastic limit increased by 50% for CH soil at 6% LKD. On the other hand, CL soil became non-plastic at 4% LKD. With an increase in the percentage of LKD, it led an the increase in the shrinkage limit by 500% in CH soil and 250% in CL soil. The free swell decreased by 50% in CH soil and 100% in CL soil. The swelling pressure decreased by 50% for two expansive soils. CBR increased by 800% in CH soil and by 150% in CL soil.ConclusionThis work found that the addition of LKD improves the physical, chemical, and mechanical properties of expansive subgrade soil.

Flame emission spectroscopy of single droplet micro explosions.

Nanoparticles exhibit superior physical and chemical properties, making them highly desirable for various applications. Flame spray pyrolysis (FSP) is a versatile technique for synthesizing size and composition-controlled metal oxide/sulfide nanoparticles through a gas-phase reaction. To understand the fundamental mechanisms governing nanoparticle formation in FSP, simplified single-droplet experiments have proven to unravel the physicochemical mechanisms of liquid metal precursor combustions. This work introduces a novel method using flame emission spectroscopy and high-speed imaging to analyze combustion species and metal release during metalorganic single droplet combustions, with the example of the 2-ethylhexanoci acid (EHA)-tetrahydrothiophene (THT)-mesitylcopper (MiCu) precursor system. The method enables the tracing of precursor components released from droplet into the flame by spatial and temporal resolved emission tracking from combustion species (OH*, CH*, C2*, CS*, CS2*) and atomic spectral lines (Cu I). The tracking of metal emission enables the direct observation of the particle formation route, offering novel insights into the metalorganic precursor combustions. The findings of this work show a direct correlation between micro-explosions and nanoparticle formation through the gas-to-particle route. The release of copper emissions is observed with the micro-explosion event, marking the micro-explosions as the critical mechanism for the metal release and subsequent nanoparticle formation during the combustion process. The results indicate a metalorganic viscous shell formation (THT + MiCu) leading to the micro explosion. The EHA/THT ratio significantly affects the combustion behavior. Lower ratios lead to a gradual copper release before the micro explosion; higher ratios shorten the copper release and delay the micro explosion - the highest ratio results in two distinct burning stages.

Improving mangoes' productivity and crop water productivity by 24-epibrassinosteroids and hydrogen peroxide under deficit irrigation

In nature, plants are frequently subjected to a wide range of abiotic stresses that drastically reduce crop productivity. Deficit in irrigation is one of the main factors of abiotic stresses that affect agricultural productivity. Nevertheless, not much research has been done on how to use water with brassinosteroids (Br) and hydrogen peroxide (H2O2)in deficit water conditions in order to reach comparatively good values of mango tree growth, productivity, and fruit quality as well as crop water productivity (WPC). A split-plot experiment in a complete randomized block system design study with 3 regulated deficit irrigation levels i.e. 100% IR (Irrigation requirement), 80% IR, and 60% IR was implemented in 2022 and 2023, each irrigation regime was combined with the foliar application of distilled water (control), 1 mg/L Br, 10 mM H2O2, 1 mg/L Br + 10 mM H2O2. Foliar treatments were applied at 3 different phenological stages: flower bud induction and differentiation, full bloom, and beginning of fruit set. The results showed that fruit shape index and acidity significantly improved as irrigation volume increased, however, the proportion of fruit mineral content and fruit chemical characteristics was inversely correlated with the volume of water. Meanwhile, moderate regular deficit irrigation (80% IR) achieved marked increases in leaf minerals and total chlorophyll content, fruit quality, yield, and water use efficiency. Drought stress (60% IR) significantly decreased fruit set, fruit retention, yield traits, and fruit physical and chemical properties, at the same time, significant improvements in the content of stress indicators (proline, total phenols, and carotenoids) were observed compared with control. All treatments with Br and H2O2 alone or in combination under drought stress had a pronounced effect in this regard. Overall, foliar spray of 1 mg/L Br+10 mM H2O2 was the most powerful treatment that emended the unpropitious effect of water stress.

Improving stormwater infiltration and retention in compacted urban soils at impervious/pervious surface disconnections with biochar

Urban development often results in compacted soils, impairing soil structure and reducing the infiltration and retention of stormwater runoff from impervious features. Biochar is a promising organic soil amendment to improve infiltration and retention of stormwater runoff. Soil at the disconnection between impervious and pervious surfaces represents a critical biochar application point for stormwater management from urban impervious features. This study tested the hypothesis that biochar would significantly improve water retention and transmission at four sites, where varying percentages (0%, 2%, and 4% w/w) of biochar were amended to soils between impervious pavement, and pervious grassed slopes. Field-saturated hydraulic conductivity (Ksat) and easily drainable water storage capacity were monitored at these sites for five months (two sites) and 15 months (two sites). At the end of the monitoring periods, the physical, chemical, and biological properties of each site's soil were assessed to understand the impact of biochar on soil aggregation, which is critical for improved soil structure and water infiltration. Results indicated that the field Ksat, drainable water storage capacity, and plant available water content (AWC) were 7.1 ± 3.6 SE, 2.0 ± 0.3 SE, and 2.1 ± 0.3 SE times higher in soils amended with 4% biochar, respectively, compared to the undisturbed soil. Factor analysis elucidated that biochar amendment increased the organic matter content, aggregate mean weight diameter, organo-mineral content, and fungal hyphal length while decreasing the bulk density. Across the 12 biochar/soil combinations, the multiple linear regression models derived from factor analysis described the changes in Ksat and AWC reasonably well with R2 values of 0.51 and 0.71, respectively. Using soil and biochar properties measured before biochar addition, two recent models, developed from laboratory investigations, were found helpful as screening tools to predict biochar's effect on Ksat and AWC at the four field sites. Overall, the findings illustrate that biochar amendment to compacted urban soils can significantly improve soil structure and hydraulic function at impervious/pervious surface disconnections, and screening models help to predict biochar's effectiveness in this context.

Chemical, Physical, and Sensory Properties of Bread with Popped Amaranth Flour

Chemical, Physical, and Sensory Properties of Bread with Popped Amaranth Flour

The first reported values of microplastics in prostate

BackgroundMicroplastics are ubiquitous, widespread environmental pollutants with unavoidable human exposure. Herein, it was aimed to investigate the presence of microplastics in prostate tissue.MethodsProstate tissues from 12 patients who underwent Trans Urethral Resection of the Prostate (TUR-P) were analyzed to investigate the presence of microplastics. Initially, the prostate tissues were analyzed for microplastic particles using a light microscope after extraction. Subsequently, the chemical composition of the particles found in the prostate tissues was characterized using Attenuated Total Reflection-Fourier Transform Infrared (ATR-FTIR) spectrophotometry.ResultsMicroplastic particles of various types were detected in 6 out of 12 patients. All detected plastic particles in this study were microplastics, with sizes below 26 μm in size. These microplastics exhibited different shapes as pellets, spheres or fibers. Overall, among the 12 analyzed prostate tissue samples, four different types of plastic were identified in six samples. The most common type of microplastic detected was Polyamide (Nylon 6), found in samples from three patients. Other detected types, Polypropylene, Polyacrylic Acid and Poly (dimethylsiloxane) were each determined in samples from one patient.ConclusionsThis is the first study to demonstrate the presence of microplastics in prostate tissue, serving as an exploratory investigation, which can trigger further research to validate the results in a larger patient cohort.

An Unexpected Decrease in Vibrational Entropy of Multicomponent Rutile Oxides.

High-entropy oxides (HEOs), featuring infinite chemical composition and exceptional physicochemical properties, are attracting much attention. The configurational entropy caused by a component disorder of HEOs is popularly believed to be the main driving force for thermal stability, while the role of vibrational entropy in the thermodynamic landscape has been neglected. In this study, we systematically investigated the vibrational entropy of multicomponent rutile oxides (including Fe0.5Ta0.5O2, Fe0.333Ti0.333Ta0.333O2, Fe0.25Ti0.25Ta0.25Sn0.25O2, and Fe0.21Ti0.21Ta0.21Sn0.21Ge0.16O2) by precise heat capacity measurements. It is found that vibrational entropy gradually decreases with increasing component disorder, beyond what one could expect from an equilibrium thermodynamics perspective. Moreover, all multicomponent rutile oxides exhibit a positive excess vibrational entropy at 298.15 K. Upon examinations of configuration disorder, size mismatch, phase transition, and polyhedral distortions, we demonstrate that the excess vibrational entropy plays a pivotal role in lowering the crystallization temperature of multicomponent rutile oxides. These findings represent the first experimental confirmation of the role of lattice vibrations in the thermodynamic landscape of rutile HEOs. In particular, vibrational entropy could serve as a novel descriptor to guide the predictive design of multicomponent oxide materials.

An approach to the effects of stellar rotation on the theoretical apsidal motion constants. Calculations from 0.40 M_sol to 25.0 M_sol

The most reliable sources for determining absolute stellar parameters are the double-lined eclipsing binary systems. Some of these systems also show apsidal motion, characterized by the variable log k$_2$. This point grants us the possibility of investigating the stellar interior, specifically the degree of stellar mass concentration. The first studies carried out about four decades ago on this topic showed appreciable discrepancies not only with respect to the comparison between the observed absolute dimensions and their theoretical counterparts, but mainly concerning the degree of mass concentration through the analysis of their apsidal motions. Fortunately, this scenario has been gradually improving with the advances in the quality of observational techniques and advances in the input physics of the evolutionary stellar models (e.g. opacities, thermonuclear reactions, equations of state, numerical techniques). These new developments in the input physics has improved the comparison between observations and the values predicted by theory, including the apsidal motion rates. This progress has lead us to investigate second-order effects such as rotation and dynamic tides. In this paper we deal with the effects of rotation on the degree of mass concentration. The stellar models were calculated using the MESA package. The mass range studied here was 0.40 to 25.0 M$_ odot $ for a generic chemical composition characterized by X = 0.70 and Z = 0.02. The present models were computed without taking into account core overshooting in order to highlight the effects of rotation. Each model was followed from the pre-main sequence until the central hydrogen content is of the order of or less than 0.03, covering the range of masses and evolutionary status of the double-lined eclipsing binaries showing apsidal motion. Regarding the calculation of the internal structure coefficients bf we integrated the Radau equation using the fifth-order Runge-Kutta method and a tolerance level of 10$^ $. As an auxiliary tool, homology transformations have been used to explain, qualitatively, how the equation of state, thermonuclear reactions, and convection impact the degree of mass concentration of the models. In our past studies on the effects of rotation on log k$_2$ an average correction was used for all models together. For this a small range of masses (2.0, 7.0, 15.0 M$_ odot $) has been used. In the present paper the corrections due to the effects of rotation in log k$_2$ are presented for each mass individually and for three evolutionary phases. This point is particularly important bf given that these corrections show a clear dependence on the mass and on the evolutionary status. Such corrections can be easily introduced into the theoretical calculation of apsidal motion rates through a linear equation. A typical correction due to the rotation effects is of the order of -0.03 in log k$_2$.

Influence of Different Level of NPK and Rhizobium on Physico Chemical Properties of Soil, Growth and Yield Attribute of Blackgram (Vigna mungo L.) Var: Shekhar-2

Influence of Different Level of NPK and Rhizobium on Physico Chemical Properties of Soil, Growth and Yield Attribute of Blackgram (Vigna mungo L.) Var: Shekhar-2

Cover Crops and Tillage: Effects on Soil Chemical Properties and Rice Yield

Cover Crops and Tillage: Effects on Soil Chemical Properties and Rice Yield

Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense

Among the actinomycetes in the rare genera, Micromonospora is of great interest since it has been shown to produce novel therapeutic compounds. Particular emphasis is now on its isolation from plants since its population from soil has been extensively explored. The strain CR3 was isolated as an endophyte from the roots of Hieracium canadense, and it was identified as Micromonospora chokoriensis through 16S gene sequencing and phylogenetic analysis. The in-vitro analysis of its extract revealed it to be active against the clinical isolates of methicillin-resistant Staphylococcus aureus (MRSA) and Candida tropicalis (15 mm). No bioactivity was observed against Gram-negative bacteria, Escherichia coli ATCC 25922, and Klebsiella pneumoniae ATCC 706003. The Micromonospora chokoriensis CR3 extract was also analyzed through the HPLC-DAD-UV–VIS resident database, and it gave a maximum match factor of 997.334 with the specialized metabolite BagremycinA (BagA). The in-silico analysis indicated that BagA strongly interacted with the active site residues of the sterol 14-α demethylase and thymidylate kinase enzymes, with the lowest binding energies of − 9.7 and − 8.3 kcal/mol, respectively. Furthermore, the normal mode analysis indicated that the interaction between these proteins and BagA was stable. The DFT quantum chemical properties depicted BagA to be reasonably reactive with a HOMO-LUMO gap of (ΔE) of 4.390 eV. BagA also passed the drug-likeness test with a synthetic accessibility score of 2.06, whereas Protox-II classified it as a class V toxicity compound with high LD50 of 2644 mg/kg. The current study reports an endophytic actinomycete, M. chokoriensis, associated with H. canadense producing the bioactive metabolite BagA with promising antimicrobial activity, which can be further modified and developed into a safe antimicrobial drug.