Lantana caatingensis Moldenke (Verbenaceae) is an endemic plant from northeastern Brazil. However, its chemical composition is almost unknown. This study aimed to characterize the chemical compounds found in L. caatingensis and investigate the antileishmanial potential of its hydroalcoholic extract and polar fractions. Compounds present in the hydroalcoholic extract obtained from L. caatingensis leaves and its polar fractions (ethyl acetate and methanolic) were analyzed by liquid chromatography with a photodiode-array detector coupled to electrospray ionization quadrupole time-of-flight mass spectrometry. An antileishmanial assay was performed in a 96-well plate against Leishmania major promastigotes using resazurin on a plate spectrophotometer and the results were expressed as percentage of growth inhibition. Nine compounds were determined in the investigated extract and fractions, classified as flavonoids, flavonoid C-glycosides and phenylethanoid glycosides. The antileishmanial activity revealed that the hydroalcoholic extract and the ethyl acetate fraction were active against L. major promastigotes with inhibitory concentration of 71.78 and 26.86 µg mL-1, respectively, while the methanolic fraction was inactive (478.40 µg mL-1). This is the first report on the chemical composition and antileishmanial activity of L. caatingensis extracts. These results contribute to further knowledge of species belonging to the Lantana genus. Verbenaceae (Verbenaceae Brazil However unknown L photodiodearray photodiode array timeofflight time flight spectrometry 96well well 96 inhibition flavonoids Cglycosides C glycosides 7178 71 78 71.7 2686 26 86 26.8 mL1, mL1 mL 1, 1 mL-1 respectively 478.40 47840 478 40 (478.4 mL1. . mL-1) extracts genus 9 717 7 71. 268 2 8 26. mL- 478.4 4784 47 4 (478. 478. (478 (47 (4 (

Cupuaçu (Theobroma grandiflorum Schum.) is an Amazonian fruit rich in antioxidants potential due to its phenolic compounds. Its seeds produce cupulate, a chocolate-like product, and the residue remains rich in biocompounds. This study aimed to optimize and compare microwave-assisted (MAE) and high pressure/temperature extraction (HPTE) of polyphenolic and flavonoid compounds from cupuaçu seed by-products. A Box-Behnken 33 factorial design assessed the influence of extraction time, solid/liquid ratio, and ethanol concentration. Responses included total polyphenol content, total flavonoid content, and anti-radical power via the ABTS (2,2-azino-bis-3-ethylbenzothiazoline-6-sulphonic acid) method. In optimum conditions, MAE had the highest total polyphenol content and HPTE for flavonoids. Optimal conditions for both methods were 65% (m/v) ethanol concentration, 45 min extraction time, and 0.03 g mL−1 solid/liquid ratio. MAE and HPTE achieved greater recovery of (−)-epicatechin and (−)-epigallocatechin-3-gallate compared to percolation. Both techniques proved viable for recovering polyphenols from cupuaçu seed by-products, in less time and with less solvent. Thus, cupuaçu by-products can be a sustainable and functional food source, with MAE and HPTE providing high yields and quality extracts rich in polyphenols. Theobroma Schum. Schum cupulate chocolatelike chocolate like product biocompounds microwaveassisted microwave assisted (MAE pressuretemperature pressure temperature (HPTE byproducts. byproducts by products. products BoxBehnken Box Behnken 3 solidliquid solid liquid ratio concentration antiradical anti radical 2,2azinobis3ethylbenzothiazoline6sulphonic 22azinobis3ethylbenzothiazoline6sulphonic azinobisethylbenzothiazolinesulphonic 2,2 azino bis ethylbenzothiazoline 6 sulphonic 2 acid method flavonoids 65 m/v mv m v (m/v 4 003 0 03 0.0 mL1 mL 1 mL− −epicatechin epicatechin − −epigallocatechin3gallate epigallocatechin3gallate epigallocatechingallate epigallocatechin gallate percolation byproducts, products, solvent Thus source 2azinobis3ethylbenzothiazoline6sulphonic azinobis 22 2, 00 0.

Iron is an important ion that regulates many metabolic functions in the human body, and its deficiency or overload can cause serious health problems. In view of this, the development of tools that can quantify iron in aqueous media is quite valuable. A new material based on a metal-organic framework (MOF) and a calixarene derivative (CALIX), here named CALIX@UiO-66-NH2, was successfully prepared and used as a luminescent sensor for iron ions in a water matrix containing various metal ions. The post-synthetic modification was demonstrated to be efficient on the MOF (UiO-66-NH2) modification, leading to a hybrid platform. The effect of the combination of both components (MOF and CALIX) led to a platform more sensitive to iron detection than the independent compounds. The CALIX@UiO-66-NH2 sensor shows a linear response toward Fe3+ ions with satisfactory linearity (R2 = 0.994) within the concentration range of 6.74 × 10−6−1.72 × 10−5 mol L−1. The limit of detection was determined to be as low as 1.6 mg L−1. The data demonstrate that CALIX@UiO-66-NH2 is an excellent probe for detecting Fe3+, as confirmed by almost complete fluorescence suppression. body problems this valuable metalorganic organic CALIX, CALIX , (CALIX) CALIX@UiO66NH2, CALIXUiO66NH2 CALIXUiONH CALIX@UiO 66 NH2, UiO NH2 NH postsynthetic post synthetic UiO66NH2 UiONH (UiO-66-NH2 compounds CALIX@UiO66NH2 CALIX@UiO-66-NH Fe3 Fe R2 R (R 0.994 0994 0 994 674 6 74 6.7 106172 10 1 72 10−6−1.7 105 5 10− L1 L L−1 16 1. suppression (CALIX CALIXUiO CALIXUiO66NH UiO66NH (UiO-66-NH CALIX@UiO66NH 0.99 099 99 67 7 6. 10617 10−6−1. L− 0.9 09 9 1061 10−6−1 0. 106 10−6− 10−6

Seaweeds have been explored by humans for thousands of years as a source of chemical compounds. This study describes the content of minerals, ash, carbohydrates, protein, lipids, and main metabolites of dichloromethane / methanol extracts of the seaweed Ulva lactuca, Padina gymnospora, Palisada perforata and Gelidiella acerosa from sandstone reefs on the Brazilian tropical coast (Pernambuco, Northeastern of Brazil). The content (% dry weight) of carbohydrates ranged from 14.35-48.52, proteins 7.49-14.98, total lipids 0.40-8.92, and ash 18.51-37.02. The concentration (mg kg dry algae−1) of Ca (900-3468), Mg (1655-4902), K (810-1707), Na (1062-4580), Mn (19-4462), and Cu (3.6-6.4) were maximum in Palisada and minimum in Padina. In turn, the lowest and highest contents (mg kg dry algae−1) of Fe (100-2312), Zn (18-43), and Cr (0.08-0.93) were recorded in Gelidiella and Ulva, respectively. Neophytadiene was the major compound. Phytol and palmitic acid were found in all seaweeds, although in low quantities. Palisada had the highest contents (% dry weight) of metabolites (neophytadiene: 23.89, phytol: 8.29; palmitic acid: 8.32), while Ulva had the lowest, except phytone, which was present only in this species. Our findings highlight the potential of these macroalgae from the coastal reefs as a source of chemical compounds. compounds minerals protein lactuca gymnospora Pernambuco, Pernambuco (Pernambuco Brazil. Brazil . Brazil) % ( weight 14.3548.52, 14354852 14.35 48.52, 14 35 48 52 14.35-48.52 7.4914.98, 7491498 7.49 14.98, 7 49 98 7.49-14.98 0.408.92, 040892 0.40 8.92, 0 40 8 92 0.40-8.92 18.5137.02. 18513702 18.51 37.02. 18 51 37 02 18.51-37.02 mg algae−1 algae1 algae 1 9003468, 9003468 900 3468 , (900-3468) 16554902, 16554902 1655 4902 (1655-4902) 8101707, 8101707 810 1707 (810-1707) 10624580, 10624580 1062 4580 (1062-4580) 194462, 194462 19 4462 (19-4462) 3.66.4 3664 3.6 6.4 3 6 4 (3.6-6.4 turn 1002312, 1002312 100 2312 (100-2312) 1843, 1843 43 (18-43) 0.080.93 008093 0.08 0.93 08 93 (0.08-0.93 respectively compound seaweeds quantities neophytadiene (neophytadiene 2389 23 89 23.89 phytol 8.29 829 29 8.32, 832 8.32 32 8.32) phytone species 3548 14.3548.52 1435485 1435 14.3 4852 48.52 5 14.35-48.5 4914 7.4914.98 749149 749 7.4 1498 14.98 9 7.49-14.9 408 0.408.92 04089 040 0.4 892 8.92 0.40-8.9 5137 18.5137.02 1851370 1851 18.5 3702 37.02 18.51-37.0 algae− 900346 90 346 (900-3468 1655490 165 490 (1655-4902 810170 81 170 (810-1707 1062458 106 458 (1062-4580 19446 446 (19-4462 66 3.66. 366 36 3. 64 6. (3.6-6. 100231 10 231 (100-2312 184 (18-43 080 0.080.9 00809 008 0.0 093 0.9 (0.08-0.9 238 2 23.8 8.2 82 83 8.3 354 14.3548.5 143548 143 14. 485 48.5 14.35-48. 491 7.4914.9 74914 74 7. 149 14.9 7.49-14. 0.408.9 0408 04 0. 8.9 0.40-8. 513 18.5137.0 185137 185 18. 370 37.0 18.51-37. 90034 34 (900-346 165549 16 (1655-490 81017 17 (810-170 106245 45 (1062-458 1944 44 (19-446 3.66 (3.6-6 10023 (100-231 (18-4 0.080. 0080 00 09 (0.08-0. 23. 8. 14.3548. 14354 48. 14.35-48 7.4914. 7491 7.49-14 0.408. 0.40-8 18.5137. 18513 37. 18.51-37 9003 (900-34 16554 (1655-49 8101 (810-17 10624 (1062-45 194 (19-44 (3.6- 1002 (100-23 (18- 0.080 (0.08-0 14.3548 14.35-4 7.4914 7.49-1 0.408 0.40- 18.5137 18.51-3 (900-3 (1655-4 (810-1 (1062-4 (19-4 (3.6 (100-2 (18 (0.08- 14.354 14.35- 7.491 7.49- 18.513 18.51- (900- (1655- (810- (1062- (19- (3. (100- (1 (0.08 (900 (1655 (810 (1062 (19 (3 (100 (0.0 (90 (165 (81 (106 (10 (0. (9 (16 (8 (0

This study highlights the synthesis of innovative polyurethane materials derived from Moringa oleifera oils extracted from two distinct sources. The oils were converted into their respective polyols through the in situ generated performic acid method. Diverse material characteristics were observed due to different agroclimatic and cultivation conditions for the sources. Extraction yields were 45.21% (source 1) and 40.32% (source 2), with acid values of 28.70 and 26.00 mg KOH per g of oil, respectively. Oleic acid constituted 79.87 and 67.11% of the oils composition, respectively. Nuclear magnetic resonance and Fourier transform infrared spectroscopy (FTIR) confirmed the hydroxylation of the oils. FTIR also identified the isocyanate structures in the synthesized polyurethane materials. Gel permeation chromatography analysis revealed a higher oligomer content in the polyol synthesized from the oil extracted from source 2. Thermogravimetric analysis demonstrated enhanced thermal stability post-oil conversion, highlighting decomposition stages for rigid and flexible segments. Differential scanning calorimetry indicated higher unsaturation in the oil extracted from source 1, resulting in an elevated crystallization temperature. Tensile testing showed increased elasticity as the [NCO]/[OH] ratio decreased in the material, emphasizing the influence of polyol and crosslinking agent concentrations on mechanical resistance of polyurethane materials. sources method 4521 45 21 45.21 1 4032 40 32 40.32 2, 2 , 2) 2870 28 70 28.7 2600 26 00 26.0 respectively 7987 79 87 79.8 6711 67 11 67.11 composition (FTIR postoil post conversion segments temperature NCO/OH NCOOH NCO / OH [NCO]/[OH 452 4 45.2 403 3 40.3 287 7 28. 260 0 26. 798 8 79. 671 6 67.1 45. 40. 67.

The inhibition of the fatty acid amide hydrolase (FAAH), an endocannabinoid system component, emerged as a potentially new therapeutic target for a range of clinical disorders such as acute and chronic pain. Some α-ketoheterocycle derivatives demonstrated interesting analgesic and anti-inflammatory activities in vitro. Ligand-Based Drug Design techniques such as knowledge graph convolutional networks (kGCN) and hologram quantitative structure-activity relationship (HQSAR) using α-ketoheterocycle derivatives from five different datasets were generated to discover the relation between the chemical structures and the inhibition activity. Meanwhile, structure-based drug design simulations as interaction fields (MIF), molecular docking, and ligand sites studies (LSI) from FAAH were performed using Autogrid software and FTmap/FTsite servers. The results of both studies were merged to propose predictive models. The resulting kGCN model demonstrated adequate accuracy area under the curve by receiver operating characteristic (AUC-ROC 0.7922). From contribution maps of the Ligand-Based Drug Design (LBDD) models and the generated probes using MIF and LSI, it was observed that the oxazole ring, the ketone group, and the apolar chain present in the structures of the inhibitors are important, besides the evidence of the Cys269 and Val270 residues importance for the potential interaction, confirmed by carried docking studies. These fragments and structural information can be used to carry out new FAAH potential inhibitors studies and report kGCN as an accurate classification technique. FAAH, , (FAAH) component pain αketoheterocycle α ketoheterocycle antiinflammatory anti inflammatory vitro LigandBased Ligand Based (kGCN structureactivity structure activity HQSAR (HQSAR Meanwhile structurebased based MIF, (MIF) LSI (LSI FTmapFTsite FTmap FTsite servers AUCROC AUC ROC 0.7922. 07922 0.7922 . 0 7922 0.7922) LBDD (LBDD ring group important Cys Cys26 Val Val27 technique (FAAH (MIF 0792 0.792 792 Cys2 Val2 079 0.79 79 07 0.7 7 0.

A green supramolecular vortex-assisted microextraction employing a mixture of 1-decanol and tetrahydrofuran (THF) was developed for the simultaneous extraction of pesticides from different classes (insecticides, fungicides, and herbicides) from water and flour samples, followed by their determination in high-performance liquid chromatography with diode array detector (HPLC-DAD). The most favorable results were achieved at pH 6.0 in the presence of 4% (m/v) NaCl, utilizing a low volume of 1-decanol and THF (75 and 400 µL, respectively), a short vortex-assisted extraction time (120 s), and centrifugation time (120 s). These conditions yielded high preconcentration factors ranging from 50.1 to 90.3 and low limits of quantification (LOQs) ranging from 1.3 to 27.3 µg L-1. The intraday (n = 10) and interday (n =1 0) precision, assessed as the percentage of relative standard deviation (RSD), varied from 4.4 to 12.4%. The optimized method was successfully applied to determine the pesticides in water and flour samples, with recoveries ranging from 81 to 111%. vortexassisted vortex assisted 1decanol decanol 1 (THF insecticides, insecticides (insecticides fungicides herbicides samples highperformance performance HPLCDAD. HPLCDAD HPLC DAD . (HPLC-DAD) 60 6 0 6. 4 m/v mv m v (m/v NaCl 75 (7 40 µL respectively, respectively , respectively) 120 (12 s, s s) s. 501 50 50. 903 90 3 90. LOQs (LOQs 13 1. 273 27 27. L1. L1 L L-1 n 10 precision RSD, RSD (RSD) 44 4. 124 12 12.4% 8 111 111% (HPLC-DAD 7 ( (1 5 9 2 L- (RSD 12.4 11 12.

Phosphate species can affect aquatic ecosystems, as excess of this nutrient can cause eutrophication, generating environmental impacts. Lamellar double hydroxides have shown promise in removing phosphate at low concentrations (10-50 mg L 1). In this context, lamellar double hydroxides were synthesized interspersed with nitrates and humic substances, searching for a new product that favors phosphorus adsorption. X-ray diffraction showed the presence of characteristic peaks of lamellar double hydroxides and thermogravimetric analysis showed the decomposition behavior of lamellar structure. The adsorption capacity occurred quickly (< 30 min), being more efficient for lamellar double hydroxides with NO3. The maximum adsorption capacity showed results of 35.03 and 44.20 mg g 1 for lamellar double hydroxides with humic substances and lamellar double hydroxides with NO3, respectively. The complexation capacity showed that pH directly influences complexation, being greater for lamellar double hydroxides with humic substances at pH 6.5. Thus, nanostructured materials with humic substances are promising for use in contaminant remediation and adsorption can be a fast and efficient technique for use in soil and water. ecosystems eutrophication impacts 1050 10 50 (10-5 1. . 1) context Xray X ray structure < ( 3 min, min , min) NO3 NO 3503 35 03 35.0 4420 44 20 44.2 respectively 65 6 5 6.5 Thus water 105 (10- 350 0 35. 442 4 2 44. 6. (10 (1

The coronavirus disease (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has had a profound impact on global health and socio-economic conditions. To date, various vaccines have been administered worldwide in an effort to curb the spread of the virus. Despite vaccination efforts, there have been complications. Existing antiviral drugs have shown limited effectiveness, prompting the use of computational methods to understand the dynamics of the virus and develop suitable treatments. The current study focuses on using biocompatible para-sulfonato-calix[4]arenes to dock against two key proteins of SARS-CoV-2, namely ribonucleic acid (RNA)-dependent RNA polymerase, and helicase. Docking results indicate a strong binding affinity of these compounds to the target proteins, with higher scores compared to commonly used medications. Molecular dynamics (MD) simulation validates the docking results, showing stable protein-ligand complexes over time. The compounds are also screened for absorption, distribution, metabolism, and excretion properties and toxicity, suggesting their potential as lead candidates for inhibiting the virus’s key proteins. However, further in vivo and in vitro studies are recommended to confirm these findings. COVID19 COVID 19 (COVID-19 pandemic SARSCoV2, SARSCoV2 SARSCoV SARS CoV , (SARS-CoV-2) socioeconomic socio economic conditions date efforts complications effectiveness treatments parasulfonatocalix4arenes parasulfonatocalixarenes para sulfonato calix 4 arenes 2, SARS-CoV-2 RNAdependent dependent polymerase helicase medications MD (MD proteinligand protein ligand time absorption distribution metabolism toxicity viruss s However findings COVID1 1 (COVID-1 (SARS-CoV-2 parasulfonatocalix SARS-CoV- (COVID- (SARS-CoV- SARS-CoV (COVID (SARS-CoV

Nanocomposites of GO/γ-Fe2O3 were used for magnetic dispersive solid-phase microextraction (m-d-μ-SPE) of six pesticides from river water samples, followed by the determination using high performance liquid chromatography-diode array detection. The synthesis of the nanocomposites is described and characterized using Fourier transform-infrared spectroscopy, X-ray diffraction, and scanning electron microscopy. A central composite design was used to optimize the extraction time, sample solution pH, and adsorbent amount. The solvent type and volume for desorption and the effect of the ionic strength for adsorption were also investigated. The optimum adsorption conditions were achieved at 84 min of extraction time, pH 5.4, 115 mg of absorbent, and 1% (m/v) of NaCl, while the desorption solvent selected was 1.0 mL of methanol-acetic acid (9:1, v/v). The limits of detection ranged from 0.1 to 0.9 μg L-1, and a good precision was achieved with relative standard deviation (RSD) lower than 7.6% (n = 10). The accuracy of the method was accessed by recovery tests ranging from 82 to 117% (n = 3, RSD < 8%). GO/γFe2O3 GOγFe2O3 GOγFeO GO/γ Fe2O3 GO γ Fe O GO/γ-Fe2O solidphase solid phase mdμSPE m d μ SPE (m-d-μ-SPE samples chromatographydiode chromatography diode transforminfrared transform infrared spectroscopy Xray X ray diffraction microscopy time amount investigated 8 54 5 4 5.4 11 absorbent 1 m/v mv v (m/v NaCl 10 0 1. methanolacetic methanol acetic 91, 91 9 1, (9:1 v/v. vv v/v . v/v) 01 0. 09 L1, L1 L L-1 (RSD 76 7 6 7.6 n 10. 10) 117 3 8%. 8% 8%) γFe2O3 γFe GO/γFe2O GOγFe GOγFe2O GOγ FeO Fe2O 5. (9: L- 7. γFeO γFe2O (9 (

This work aimed to incorporate the active compounds of the jambolan leaf in sunflower seed oil, in order to increase the nutritional quality of the oil. For this purpose, ultrasound-assisted extraction was conducted to establish the process conditions related to temperature, potency, solvent:sample ratio and time to obtain the enriched sunflower seed oil (ESSO). An experimental design was applied to examine the effect of variables (temperature, power, solvent:sample ratio and time) on the extraction mass yield (EMY). The application of maximum temperature, increased power, sample:solvent ratio and time resulted in higher EMY. Maximum theoretical EMY value was 35.16% (60 °C, 100%, 1:12 g mL-1 and 15 min). The characterization of the oils obtained from ESSO and sunflower seed oil (SSO) verified a higher content of flavonoids, phenolic compounds, a large proportion of active compounds, antioxidant activity, content of phytosterols, α-tocopherol and squalene, and induction time for ESSO. purpose ultrasoundassisted ultrasound assisted temperature potency solventsample solvent sample . (ESSO) (temperature power (EMY) samplesolvent 3516 35 16 35.16 60 (6 C °C 100 100% 112 1 12 1:1 mL1 mL mL- min. min min) SSO (SSO flavonoids activity phytosterols αtocopherol α tocopherol squalene (ESSO (EMY 351 3 35.1 6 ( 10 11 1: 35.

To discover new bisamide compounds with insecticidal and fungicidal activities, 19 novel cyproflanilide derivatives containing 1,2,4-oxadiazole group were designed and synthesized according to the principle of biologically active factor splicing. Preliminary biological assay data indicated that the majority of target compounds demonstrated significant insecticidal activity against Lepidopteran pests. Meanwhile, compounds 5p and 5q showed 97.22 and 100% lethality against Tetranychus cinnabarinus at 400 mg L-1, which were better than cyproflanilide (41.11% at 400 mg L-1). In addition, it is exciting that we have achieved our initial goals as some of the target compounds exhibited both insecticidal and fungicidal activities. For instance, compounds 5b and 5c showed 59.26 and 74.07% fungicidal activities against Cucumber downy mildew at 400 mg L-1, as well as 100% insecticidal activity against Plutella xylostella and armyworm at 100 mg L-1. Compound 5h showed 100% insecticidal activity against armyworm at 10 mg L-1, and also displayed 66.67% fungicidal activity against Cucumber downy mildew at 400 mg L-1. The inhibition rate of compounds 5l and 5s against Cucumber downy mildew reached 88.89 and 96.30% at 400 mg L-1. This work showed the effectively fungicidal application of 1,2,4-oxadiazole group in bisamide compounds and provides insights for optimal structural design. 1 1,2,4oxadiazole 124oxadiazole oxadiazole 1,2,4 2 4 splicing pests Meanwhile p q 9722 97 22 97.2 40 L1, L1 L 1, L-1 41.11% 4111 41 11 (41.11 L1. . L-1) addition instance b c 5926 59 26 59.2 7407 74 07 74.07 1. h 6667 66 67 66.67 l s 8889 88 89 88.8 9630 96 30 96.30 design 4oxadiazole 124 1,2, 972 9 97. L- 41.11 411 (41.1 592 5 59. 740 7 0 74.0 666 6 66.6 888 8 88. 963 3 96.3 12 1,2 41.1 (41. 74. 66. 96. 41. (41 (4 (

The essential oil extracted from Anemia tomentosa (EOAT) has shown larvicidal potential against Aedes aegypti, based on methods in vitro and in silico. Chromatographic and spectrometric techniques (gas chromatography-mass spectrometry (CG-MS), gas chromatography-flame ionization detector (GC-FID)), as well as mono and bidimensional nuclear magnetic resonance spectroscopy (NMR) were used to assess 10 essential oil components. Chemical composition of essential oil comprised 87.51% sesquiterpenes, with emphasis on presilphiperfolan-1-ol (42.13%) and silphiperfol-5-ene (19.47%). Larvicidal assay conducted in vitro with EOAT has evidenced potential cytotoxic activity up to 48 h exposure to it; mortality rate observed for A. aegypti larvae exposed to essential oil reached 100%. Study conducted in silico with chemical compounds deriving from the herein investigated plant species has evidenced its potential to inhibit acetylcholinesterase in A. aegypti. Activity of triquinane sesquiterpenes ranging from -6.8 to -8.2 kcal mol-1 stood out in comparison to that of temephos (-7.5 kcal mol-1). Chemical compounds identified in the investigated essential oil presented low human and environmental toxicity, as observed in absorption, distribution, metabolism and excretion, and toxicity (ADMETox) predictions. (EOAT chromatographymass chromatography mass CGMS, CGMS CG MS , (CG-MS) chromatographyflame flame GCFID, GCFID GC FID (GC-FID)) NMR (NMR 1 components 8751 87 51 87.51 presilphiperfolan1ol presilphiperfolanol presilphiperfolan ol 42.13% 4213 42 13 (42.13% silphiperfol5ene silphiperfolene silphiperfol 5 ene 19.47%. 1947 19.47% . 19 47 (19.47%) 4 it A 100 100% 6.8 68 6 8 -6. 8.2 82 2 -8. mol1 mol mol- 7.5 75 7 (-7. mol1. mol-1) absorption distribution excretion ADMETox (ADMETox predictions (CG-MS (GC-FID) 875 87.5 42.13 421 (42.13 194 19.47 (19.47% 6. -6 8. -8 7. (-7 (GC-FID 87. 42.1 (42.1 19.4 (19.47 - (- 42. (42. 19. (19.4 ( (42 (19. (4 (19 (1

Pinacolone and benzopinacolone derivatives are an important class of organic compounds due to their uses in polymer synthesis and more recently as biologically active compounds. The conventional synthesis of such molecules is generally done in two steps, the pinacol coupling followed by the pinacol/pinacolone rearrangement. Aiming to prepare benzopinacolone derivatives in a greener fashion, we present here a one-step synthesis from acetophenones in the presence of zinc and tert-butyl chloride. To develop the methodology, conditions to prepare 3,3-diphenyl-2-butanone from acetophenone were optimized. To assess the scope, different substituted acetophenones were tested, resulting in the corresponding benzopinacolones at moderate yields (20-50%) with high purity. Structural elucidations were performed by 1H and 13C NMR (nuclear magnetic resonance spectroscopy) and GC-MS (gas chromatography-mass spectrometry). steps pinacolpinacolone pinacolone rearrangement fashion onestep one step tertbutyl tert butyl chloride methodology 3,3diphenyl2butanone 33diphenyl2butanone diphenylbutanone 3,3 diphenyl 2 butanone 3 optimized scope tested 2050% 2050 20 50% 50 (20-50% purity H C nuclear spectroscopy GCMS GC MS gas chromatographymass chromatography mass spectrometry. spectrometry . spectrometry) 3diphenyl2butanone 33 3, 205 5 (20-50 (20-5 (20- (20 (2 (

As one of the most important types of evidence at the scene of the crime, the rapid identification of the human bloodstain is of great significance to solve the criminal case. In this paper, the spectral data of different species of bloodstain samples including human, chicken and pig were acquired by using a hand-held near-infrared spectrometer. Then, the training models were established via convolutional neural network-support vector machine algorithm. Meanwhile, the traditional support vector machine, genetic algorithm-back propagation and random forest classification algorithms were also compared. The results showed that the prediction accuracy of convolutional neural network-support vector machine algorithm was the highest and the overall performance of the model was the best. The rapid detection method based on a handheld near-infrared spectrometer and convolutional neural network-support vector machine algorithm could identify the species of bloodstain efficiently, non-destructively, quickly and accurately and it provided a new technical reference for bloodstains detection and identification. crime case paper hand held nearinfrared near infrared Then networksupport network Meanwhile algorithmback back compared best efficiently nondestructively, nondestructively non destructively, destructively non-destructively