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Here, analytical extended multi-state complete active space second-order perturbation method (XMS-CASPT2) gradients are used to rationalize the decreasing triplet quantum yield trend in 2-nitronaphthalene, 1-nitronaphthalene, and 2-methyl-1-nitronaphthalene, a series of nitro-substituted aromatic compounds. Comparison with the XMS-CASPT2//CASSCF (where CASSCF stands for complete active space self-consistent field method) results highlights the importance of dynamic correlation in geometry optimization and challenges the validity of an XMS-CASPT2//CASSCF approach: XMS-CASPT2 S1 minima leads to planar structures, while CASSCF optimizations trigger a pyramidalization of the nitro group. The XMS-CASPT2 results correlate the reported decreasing triplet quantum yield trend in these species to a decrease in S1 to T2 population transfer and an increase in S1–S0 decay, while no such correlation is observed when using XMS-CASPT2//CASSCF data. [ABSTRACT FROM AUTHOR]

Understanding core level shifts in aromatic compounds is crucial for the correct interpretation of x-ray photoelectron spectroscopy (XPS) of polycyclic aromatic hydrocarbons (PAHs), including acenes, as well as of styrenic polymers, which are increasingly relevant for the microelectronic industry, among other applications. The effect of delocalization through π aromatic systems on the stabilization of valence molecular orbitals has been widely investigated in the past. However, little has been reported on the impact on the deeper C1s core energy levels. In this work, we use first-principles calculations at the level of many body perturbation theory to compute the C1s binding energies of several aromatic systems. We report a C1s red shift in PAHs and acenes of increasing size, both in the gas phase and in the molecular crystal. C1s red shifts are also calculated for stacked benzene and naphthalene pairs at decreasing intermolecular distances. A C1s red shift is in addition found between oligomers of poly(p-hydroxystyrene) and polystyrene of increasing length, which we attribute to ring–ring interactions between the side-chains. The predicted shifts are larger than common instrumental errors and could, therefore, be detected in XPS experiments. [ABSTRACT FROM AUTHOR]

In this study, the performance of the doubles-corrected higher random-phase approximation [HRPA(D)] has been investigated in calculations of nuclear magnetic resonance spin–spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the reference values. HRPA(D) is an approximation to the second-order polarization propagator approximation (SOPPA) and is, therefore, computationally less expensive than SOPPA. HRPA(D) performs comparable and sometimes even better than SOPPA, and therefore, when calculating SSCCs, it should be considered as an alternative to SOPPA. Furthermore, it was investigated whether a coupled-cluster singles, doubles and perturbative triples [CCSD(T)] or Møller-Plesset second order (MP2) geometry optimization was optimal for a SOPPA and a HRPA(D) SSCC calculation for eight smaller molecules. CCSD(T) is the optimal geometry optimization for the SOPPA calculation, and MP2 was optimal for HRPA(D) SSCC calculations. [ABSTRACT FROM AUTHOR]

The rapid growth of animal husbandry has generated substantial quantities of animal-derived waste, posing environmental and resource recovery challenges. This study investigates supercritical water gasification of animal-derived waste to assess the effects of feed concentration, reaction temperature, and residence time on gaseous product distribution. Major products include CH 4 , H 2 , C 2 H 6 , and CO 2 , with minor C 2 H 4 and CO. Increasing temperature from 450 to 700 °C notably raises gas yield from 4.56 to 59.88 mol kg−1. CH 4 dominates at 500−650 °C (51.4% at 600 °C), while H 2 prevails at 700 °C, with a molar fraction of 39.4%. Prolonged residence time enhances CH 4 , H 2 , C 2 H 6 , and CO 2 yields, except for C 2 H 2 and CO. The primary liquid intermediates consist of alkanes, alkenes, aromatic hydrocarbons, phenolic compounds, and indole derivatives. Prolonged residence times and elevated temperatures promote alkene conversion to aromatic hydrocarbons, which subsequently condense into polycyclic aromatic hydrocarbons. [Display omitted] • Supercritical water gasification of animal-derived waste was studied. • Gas yield increases with longer reaction times and higher temperatures. • CH 4 dominates at 500−650 °C, while H 2 prevails at 700 °C with a 39.4% molar fraction. • Higher temperatures promote polycyclic aromatic hydrocarbon formation. • The reaction pathway is elucidated through analysis of liquid intermediates. [ABSTRACT FROM AUTHOR]

A recurring theme is the quest for microorganisms with a high capability to degrade toxic hydrocarbons or produce biosurfactants to aid in bioremediation. This study identified two new bacterial species isolated from samples collected in Brazilian oil reservoirs. The phylogenetic analysis revealed two distinct clusters. AP1BH01–1, BD18, BD22, BD23, and BD61 formed one cluster that resembles Ochrobactrum intermedium. In contrast, BD67 clustered more closely with Ochrobactrum pseudointermedium. The whole genome analysis showed significant genetic differences from known species within the Ochrobactrum genus. OrthoANI (< 91.14 %) and dDDH (< 42.80 %) values for our isolates were notably lower than expected for species classification and supported by genomic correlation matrix cluster, synteny, pan-genome, and phylogenetical analysis. Our isolates can utilize petroleum as a carbon source, showing unique genes dedicated to the degradation of aromatic hydrocarbons and metal detoxification. Notably, the isolates can degrade petroleum, pyrene, and hexacosene. Moreover, despite the absence of a cluster dedicated to biosurfactant production, all isolates demonstrated their proficiency in emulsifier production. The isolates exhibit distinctive genotypic and phenotypic characteristics compared to the known Ochrobactrum species. Considering these findings, we propose naming AP1BH01–1, BD18, BD22, BD23, and BD61 as Ochrobactrum oleinvorans and BD67 as Ochrobactrum oleophilic. [Display omitted] • New species of Ochrobactrum were isolated from oil reservoirs. • O. oleinvorans and O. oleophilic exhibit hydrocarbon degradation specialization. • O. oleinvorans has more pathways associated with hydrocarbon degradation. • The new Ochrobactrum species present biosurfactant production. [ABSTRACT FROM AUTHOR]

This research investigates the dynamic behavior of hydrogen sulfide (H2S) under oil reservoir conditions, focusing on their interplay within both aqueous and organic phases. Surprising findings emerge, notably the heightened solubility of H2S at 250°C compared to 150°C, with values of 19.9 mg to 41.5 and 12.8 mg to 16.4 mg in 100ml of solution, respectively, diverging from conventional expectations, due to organosulfur compounds generated at the water/n-decane interface under high pressure and temperature conditions. Through an examination of Henry's Law and the calculation of Henry's constants across several temperatures, insights into these observations are gained. In the organic phase, temperature is observed to catalyze the formation of organosulfur compounds from n-decane and H2S. Notable compounds identified include aromatic hydrocarbons bearing sulfur substituents. highlighting the presence of 2-Propyldibenzothiophene (2 – 392 mg/mL), which represents between 57 and 95% of the total concentration of organosulfur compounds found in the organic fraction, being more abundant at 250°C. These findings underscore the intricate interplay between temperature, pressure, and phase composition, elucidating the nuanced solubility patterns and reaction dynamics of sulfur and organosulfur compounds. [ABSTRACT FROM AUTHOR]

Unlike most attempts to find compounds with activity against SARS-CoV-2 aimed at reusing approved drugs, our goal was to find compounds with antiviral activity among the 1,2-dithioloquinoline derivatives we synthesized. These compounds exhibit pleiotropic effects, having a novel structure compared to known pharmaceuticals. In this work, we diversified the structure of 1,2-dithioloquinoline by introducing various substituents (chlorine atom, ether, amide, sulfonamide groups, pharmacophore heterocycles) into different positions of this tricyclic framework. Using docking with further quantum chemical post-processing of calculations of the created virtual library of 404 structures, more than ten compounds of the aryl(4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-ylidene)amine series were discovered, synthesized and experimentally studied. The bioactive screening of newly synthesized compounds revealed that six of them demonstrate suppression of SARS-CoV-2 replication in Vero E6 cell culture in the micromolar range of EC50 values (from 0.27 to 98.48 μM). The best compound, in the structure of which fragments of tricyclic dithioloquinoline and streptocide are combined, demonstrated a highest ability to protect Vero E6 cells from SARS-CoV-2 with EC50 = 0.27 μM, as well as low cytotoxicity with a selectivity index SI > 370, exceeding all reference values compounds used in the study (remdesivir, GC376, ML188). [ABSTRACT FROM AUTHOR]

Copyright of Food Research & Development is the property of Food Research & Development Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Food Research & Development is the property of Food Research & Development Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Inhibition of α-glucosidase is a widely recognized approach for managing hyperglycemia, particularly postprandial glucose spikes. In this study, the α-glucosidase inhibitory activity and interaction mechanisms of aromatic compounds isolated from the rhizomes of Alpinia galanga were investigated using the p-nitrophenol-α-D-glucopyranoside (pNPG) bioassay and molecular docking. The isolated aromatic compounds (1–4) showed significant α-glucosidase inhibitory activity with IC50 values between 25 and 104 µM compared to the positive control acarbose (IC50 = 1236.42 ± 1.30 µM). The experimental data showed that the most potent inhibitor of α-glucosidase (E)-p-coumaryl alcohol-γ-O-methyl ether (3) inhibited the enzyme via a mixed-type mechanism, with an IC50 value of 25.00 ± 1.01 µM. Molecular docking indicated that compound 3 decreased the catalytic efficiency of α-glucosidase by competitively binding to the active pocket, thereby blocking the substrate. The binding activity is mainly mediated by hydrogen bonds and hydrophobic interactions. The results suggest that these aromatic compounds from A. galanga could serve as potential therapeutic agents for the control of postprandial hyperglycemia and the treatment of type 2 diabetes. [ABSTRACT FROM AUTHOR]

This investigation reports the synthesis of benzoimidazole-2-one based macrocyclic arenes 1 and 2 by a one-pot condensation strategy via nucleophilic substitution reactions. X-ray crystallographic study demonstrates that cooperative hydrogen and halogen bonds interaction can control not only the cavity size of 1, but also the "tripod" and "chair" conformation of 2. [ABSTRACT FROM AUTHOR]

C–H bond functionalisation has developed into a powerful synthetic methodology that is applicable to a wide array of substrates, including organometallic compounds. In this study, racemic, planar-chiral 1,2-dihydroferroceno[c]isoquinoline and analogous helical compounds with one or two additional ortho-fused benzene rings were synthesised by palladium-catalysed C–H bond activation/cyclisation of N-[(bromoaryl)methyl]-N-(methylsulfonyl)aminoferrocenes. These starting materials are readily accessible from FcNHSO2Me (Fc = ferrocenyl) and appropriate vicinal bromo-(bromomethyl)arenes. The racemic products were successfully enantioseparated using chiral chromatography and the representative compound, 1,2-dihydro-2-(methylsulfonyl)ferroceno[c]isoquinoline, was converted to the unstable ferroceno[c]isoquinoline and further used to prepare a heterobimetallic, Fe/Ru bis-metallocene complex via a reaction with [(η5-C5Me5)Ru(MeCN)3][PF6]. All compounds were characterised by spectroscopic methods (NMR, FTIR, and UV-vis) and mass spectrometry and, in most cases, the structures were determined by single-crystal X-ray diffraction analysis. In addition, the representative compounds were examined by cyclic voltammetry, and the results were rationalised with the aid of DFT calculations. [ABSTRACT FROM AUTHOR]

The introduction of multiple trifluoromethyl (CF3) groups into aromatic compounds remains a significant challenge in synthetic chemistry. Here, we report an unprecedented visible light-promoted multiple trifluoromethylation of phenols using commercially available CF3I. The key to success lies in our discovery of a "continuous activation strategy" that enables sequential trifluoromethylations through single-electron transfer from photoexcited phenoxide to CF3I until all ortho or para positions are occupied. This practical method provides access to previously inaccessible multi-CF3-substituted phenols under mild conditions, opening revolutionary possibilities for the design of fluorine-containing functional materials. [ABSTRACT FROM AUTHOR]

We present a pyridine-oriented transannular Friedel–Crafts alkylation reaction. This reaction, despite being thermodynamically unfavorable, successfully yields a series of pyridine-containing fused seven- or eight-membered rings. The resulting products not only have a similar skeleton to some marketed pharmaceuticals, but also can be further transferred into synthetically promising pleiadienes. [ABSTRACT FROM AUTHOR]

Coal tar, a by-product of the pyrolysis of coal, is rich in aromatic compounds that have the potential to facilitate the synthesis of graphene, a high-quality carbon material, via low-temperature chemical vapor deposition (CVD). This approach offers a promising avenue for the cost-effective and large-scale industrial production of graphene while minimizing energy consumption. Nevertheless, there is a paucity of research focused on the low-temperature synthesis mechanisms of graphene derived from aromatic compounds in the context of graphene growth. To achieve high-quality graphene synthesis from coal tar and its aromatic constituents at reduced temperatures, a comprehensive investigation into the reaction pathways of these aromatic compounds is essential. In this study, we meticulously simulate the pyrolysis of benzene, a key aromatic component of coal tar, across various temperature settings utilizing reactive force field (ReaxFF) methodology. Furthermore, we apply density functional theory (DFT) calculations, executed through the Vienna Ab initio Simulation Package (VASP), to assess the dehydrogenation energy associated with the adsorption of benzene on vapor-deposited copper foils. Our molecular dynamics simulations, enhanced by a mixed force field approach, revealed that the dehydrogenated benzene ring (C6 intermediate) acts as a critical precursor for graphene synthesis. This research significantly elucidates the reaction pathways of aromatic benzene in coal tar through molecular simulations conducted at different temperatures, both in the gas phase and on solid copper foil substrates. [ABSTRACT FROM AUTHOR]

Agarwood essential oil (AEO) holds significant medicinal and economic value. While its antitumor activity is reported in the literature, the active ingredients remain unexplored. In this study, the chemical composition of AEO extracted by steam distillation (SD) and fungal fermentation-assisted SD (FFSD) was evaluated by gas chromatography-mass spectrometry (GC-MS). The antitumor activity was evaluated by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. Subsequently, the key active ingredients and targets of antitumor activity were evaluated using grey relational analysis and network pharmacology. The relative content of active ingredients in the AEOs extracted from different Aquilaria trees was compared. GC-MS tentatively identified 32 compounds, primarily sesquiterpenoids and aromatic compounds. Eight components with relative content differences were screened using orthogonal partial least squares-discriminant analysis (OPLS-DA), indicating that α-costal, guaiol, β-santalol may play important roles in the antitumor activity. Both SD and FFSD-extracted AEOs demonstrated the ability to inhibit the proliferation and survival of four cancer cell lines, with slightly stronger inhibitory effects observed in AEO extracted by SD. α-Costal, aristolone, 10-epi-γ-eudesmol, γ-eudesmol, agarospirol, hinesol, guaiol, β-santalol, and 6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol were antitumor ingredients of AEO. The relative content of total active ingredients in agarwood (Aquilaria malaccensis) essential oil was higher, suggesting higher efficacy. This study confirmed the antitumor activity of AEO and identified its active ingredients. These findings provide a basis for further research on the antitumor mechanism of AEO. [ABSTRACT FROM AUTHOR]

The biodegradation of organic aromatic compounds in subsurface environments is often hindered by limited dissolved oxygen. While oxygen supplementation can enhance in situ biodegradation, it poses financial and technical challenges. This study explores introducing low-oxygen concentrations in anaerobic environments for efficient contaminant removal, particularly in scenarios where coexisting pollutants are present. An innovative strategy of alternating nitrate-reducing and microaerobic conditions to stimulate biodegradation is proposed, utilizing nitrate initially to degrade easily-degradable compounds, and potentially reducing the need for additional oxygen. Batch experiments were conducted to assess the biodegradation of a BTEX, indene, indane, and naphthalene mixture using groundwater and sediments from an anaerobic contaminated aquifer. Two set-ups were incubated for 98 days to assess the redox transitions between microaerobic (oxygen concentrations < 0.5 mg O2 L−1) and nitrate-reducing conditions, aiming to minimize external electron acceptor usage while maximizing degradation. Comparative experiments under fully aerobic and fully anaerobic (nitrate-reducing) conditions were conducted, revealing that under microaerobic conditions, all compounds were completely degraded, achieving removal efficiencies comparable to fully aerobic conditions. A pre-treatment phase involving nitrate-reducing conditions followed by microaerobic conditions showed more effective utilization of oxygen specifically for contaminant degradation compared to fully aerobic conditions. Contrarily, under fully anaerobic conditions, without oxygen addition, partial degradation of ethylbenzene was observed after 400 days, while other compounds remained. The outcomes of this study can provide valuable insights for refining strategies involving oxygen and nitrate dosages, thereby enhancing the efficacy of in situ bioremediation approaches targeting complex hydrocarbon mixtures within anaerobic subsurface environments. Key points: • BTEX, indene, indane, and naphthalene mix biodegraded under microaerobic conditions • Subsurface microorganisms swiftly adapt from nitrate to microaerobic conditions • More oxygen directed to hydrocarbon biodegradation via a pre-anaerobic treatment [ABSTRACT FROM AUTHOR]

Copyright of Petroleum Refinery Engineering is the property of Petroleum Refinery Engineering Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Studies on the compounds of aromatic oils and their effects on psychophysiological changes in humans are often conducted separately. To obtain better validation, a suitable protocol is needed that can be extrapolated to large-scale olfactory stimulation experiments. Unfortunately, this type of study is still rarely performed. In this situation, we propose a randomized crossover pilot study on olfactory stimulation with aromatic oils in relation to changes in psychophysiological activity by focusing on white musk aromatic oil due to its popularity in the community. Chemical profiling by TDU-GC-MS (thermal desorption gas chromatography/mass spectrometry) was performed to understand the compounds of the aromatic oils presented. To understand the changes in the participants' impressions and mood states, POMS 2 (Profile of Mood States 2nd Edition) and VAS (Visual analogue scale) were performed in addition to physiological evaluation by using EEG (electroencephalogram), ECG (electrocardiogram) and salivary amylase measurements. The proposed pilot study showed "gorgeous", "sweet", and "like" impression toward white musk aromatic oil under VAS evaluation. Mood evaluation under POMS 2 variables such as Fatigue-Inertia (FI), Tension-anxiety (TA) and TMD (total mood disturbance) were significantly decreased under white musk aromatic oil inhalation. Under current protocol, we can also see the changes in autonomic activity and brain activity during olfactory stimulation. This pilot study could be the first step towards a larger sample size experiment on olfactory stimulation. This experiment has been registered to UMIN Clinical Trials Registry with register ID : UMIN000051972 on 24/08/2023. [ABSTRACT FROM AUTHOR]

The pristine Himalayas are sensitive to pollutants from different source regions, including its foothills that have adverse effects on air quality and climate. Despite this, there are no observations of aromatic hydrocarbons in the central Himalayas. Thus, online observations of aromatics (C6-C8, defined here as BTEX) were conducted for the first time at the mountain site (Nainital, 1958 m) in the central Himalayas during January 2017-December 2022 period. Additionally, observations were made at a foothill site in the Indo-Gangetic Plain (Haldwani, 554 m) to assess the source features. The diurnal variations at the mountain site were characterised by daytime higher BTEX (~ 6 ppbv), in-contrast the IGP foothill site exhibited nighttime elevated levels (~ 19 ppbv). Higher values were exhibited in spring and autumn at the mountain site, while values were higher in winter at the IGP foothill site. These variations were primarily influenced by the transport of diverse air masses to the mountain site, while the role of local emissions was found at the IGP foothill site. The boundary layer processes play a role at both sites, but differently. Xylene was the most abundant (60–65%) at both sites, suggesting the influence of emissions from the IGP region. This contrasts with the composition used in emission inventories for this region. The toluene to benzene ratio at mountain (4.5) and IGP foothill (5.3) sites and ternary plots indicated the dominance of industrial/vehicular sources, with some contributions from biomass burning. The estimated OH reactivity, ozone formation potential and secondary organic aerosol formation potential were found to be 4–6 times greater at the IGP foothill site than those at the mountain site. Xylene played a significant role in these processes at both sites. Furthermore, benzene played a dominant role in the hazard ratio and the lifetime cancer risk (LCR) at both sites. The LCR at both sites crossed the probable risk limit. [ABSTRACT FROM AUTHOR]

Background: The main application of cork is the production of stoppers for wine bottles. Cork sometimes contains 2,4,6-trichloroanisole, a compound that, at a concentration of ng/L, produces an unpleasant musty odor that destroys the organoleptic properties of wine and results in enormous economic losses for wineries and cork industries. Cork can exhibit a defect known as yellow stain, which is associated with high levels of 2,4,6-trichloroanisole. We describe how the microbiota of cork and yellow stain define a novel mechanism that explains the formation of chlorophenols and chloroanisoles (including 2,4,6-trichloroanisole) from p-hydroxybenzoate produced during lignin and/or suberin breakdown. Results: Electron microscopy revealed that cork affected by yellow stain exhibited significant structural degradation. This deterioration was attributed to the presence of higher microbial populations compared to those found in standard cork. Cork microbiota is rich in filamentous fungi able to metabolize lignin. A metataxonomic analysis confirmed that yellow stain contained significantly greater populations of fungal species belonging to Absidia, Geomyces, Mortierella, Mucor, Penicillium, Pseudogymnoascus, Talaromyces, and Umbelopsis. It also contained significantly greater amounts of bacteria belonging to Enterobacterales, Streptosporangiales, Tepidisphaerales, Pseudomonas, and several members of Burkholderiaceae, particularly species of the Burkholderia-Caballeronia-Paraburkholderia group. The extraction of aromatic compounds from cork samples allowed the identification of several compounds typically observed following lignin depolymerization. Notably, p-hydroxybenzoic acid and phenol were detected. Two strains of the genus Streptomyces isolated from yellow stain were able to biotransform p-hydroxybenzoate into phenol in resting cell assays. Phenol could be efficiently chlorinated in vitro to produce 2,4,6-trichlorophenol by a fungal chloroperoxidase, an enzymatic activity commonly found in filamentous fungi isolated from cork. Finally, as has been widely demonstrated before, 2,4,6-trichlorophenol can be efficiently O-methylated to 2,4,6-trichloroanisole by many of fungi that inhabit cork. Conclusions: Chlorophenols and chloroanisoles can be produced de novo in cork from p-hydroxybenzoate generated by the microbial biodegradation of lignin and/or suberin through the participation of different types of microorganisms present in cork. The natural origin of these compounds, which are of great interest for the chlorine cycle and represent a new source of environmental contamination that differs from that caused by human activity, is described. BmZYZKVv9XTmg3g6suYKG9 Video Abstract [ABSTRACT FROM AUTHOR]

Salvia sclarea is a medicinal herb from the Lamiaceae family, valued for its essential oil which contains sclareol, linalool, linalyl acetate, and other compounds. Despite its extensive use, the genetic mechanisms of S. sclarea are not well understood. This study presents a chromosome-level genome assembly of S. sclarea using the Oxford Nanopore Technology, Illumina short reads, and Pore-C technology. The assembled genome spans 499.03 Mbp with a scaffold N50 of 50.5 Mbp, forming 11 pseudochromosomes. The genome assembly was validated by BUSCO analysis, which indicated a high completeness marked at 98.7%. The genome contains 68.73% repetitive sequences, with long terminal repeats (LTRs) accounting for 33.01%. A total of 17,202 protein-coding genes were predicted. Among them, 16,846 genes were annotated in the NCBI NR database, the highest among all databases, covering 97.93% of the predicted genes. The phylogenetic analysis revealed that S. sclarea shares a close evolutionary relationship with S. officinalis within the Salvia genus, while species in the genus have evolved independently within the Lamiaceae family. This high-resolution genome assembly offers fresh insights into the biosynthesis of essential oils and other aromatic compounds in S. sclarea, establishing a basis for genetic preservation. [ABSTRACT FROM AUTHOR]

Bioremediation induced by bacteria offers a promising alternative for the contamination of aromatic hydrocarbons due to their metabolic processes suitable for the removal of these pollutants, as many of them are carcinogenic molecules and dangerous to human health. Our research focused on isolating a bacterium from the rhizosphere of the tara tree with the ability to degrade polycyclic aromatic hydrocarbons, using draft genomic sequencing and computational analysis. Enterobacter sp. strain UNJFSC 003 possesses 4460 protein-coding genes, two rRNA genes, 77 tRNA genes, and a GC content of 54.38%. A taxonomic analysis of our strain revealed that it has an average nucleotide identity (ANI) of 87.8%, indicating that it is a new native Enterobacteria. Additionally, a pangenomic analysis with 15 strains demonstrated that our strain has a phylogenetic relationship with strain FDAARGOS 1428 (Enterobacter cancerogenus), with a total of 381 core genes and 4778 accessory genes. Orthologous methods predicted that strain UNJFSC 003 possesses genes with potential for use in hydrocarbon bioremediation. Genes were predicted in the sub-pathways for the degradation of homoprotocatechuate and phenylacetate, primarily located in the cytoplasm. Studies conducted through molecular modeling and docking revealed the affinity of the predicted proteins in the degradation of benzo[a]pyrene in the homoprotocatechuate sub-pathway, specifically hpcB, which has enzymatic activity as a dioxygenase, and hpcC, which functions as an aldehyde dehydrogenase. This study provides information on native strains from Lomas de Lachay with capabilities for the bioremediation of aromatic hydrocarbons and other compounds. [ABSTRACT FROM AUTHOR]

Lignin is one of the main structural components of lignocellulosic biomass and can be utilized to produce phenolic compounds that can be converted downstream to cycloalkanes and aromatics, which are useful as drop-in road or aviation biofuels. Within this study, the hydrodeoxygenation of model phenolic/aromatic compounds and surrogate mixture simulating the light fraction of lignin fast-pyrolysis bio-oil was performed under mild reaction conditions. Ni/BEA zeolite was selected as a catalyst to investigate the conversion and the product selectivity of alkyl phenols (phenol, catechol, cresols), methoxy-phenols (guaiacol, syringol, creosol), aromatics (anisole, 1,2,3-trimethoxybenzene) and dimer (2-phenoxy-1-phenyl ethanol) compounds towards (alkyl)cycloalkanes. The hydrodeoxygenation of a surrogate mixture of eleven phenolic and aromatic compounds was then studied by investigating the effect of reaction conditions (temperature, time, H2 pressure, surrogate mixture concentration, and catalyst-to-feed ratio). The conversion of model compounds was in the range of 80–100%, towards a 37–81% (alkyl)cycloalkane yield, being strongly dependent on the complexity/side-chain group of the phenolic/aromatic ring. Regarding the hydrodeoxygenation of the surrogate mixture, 59–100% conversion was achieved, with up to a 72% yield of C6–C9 cycloalkanes. Characterization of spent catalysts showed that the hydrodeoxygenation of surrogate mixture led to carbonaceous depositions on the catalyst, which can be limited under lower temperatures and longer reaction conditions, while after regeneration, the physicochemical properties of catalysts can be partially recovered. [ABSTRACT FROM AUTHOR]