Acid Bis Research Articles

Self-regulating profile control strategy for CO2 flooding by the phase-transition acid

To solve the problem of low sweep efficiency caused by gas channeling in CO2 flooding, the CO2 stimulated response liquid–solid transition system (TA-D230) was designed by the tetradecanedioic acid (TA) and poly(propylene glycol) bis(2-aminopropylether) (D230). TA, which has high melting point and is insoluble in water, achieves the transition from solid phase to liquid phase by the self-assembly method with D230. After CO2 injection, the TA was precipitated from TA-D230 solution as the solid. The transformation mechanism from TA-D230 to TA was confirmed by 1H NMR and FTIR due to the reduction of COO− group to COOH group. The TA exhibited a high melting point of 128 °C by the DSC, which can be applied in high temperature reservoirs. In addition, by recording the changes in conductivity and pH during the injection of CO2, 0.1 mol/L TA-D230 achieved rapid precipitation within 5 min and in a 5000 ppm NaCl solution. The core flooding experiment further assessed that TA-D230 has excellent ability to enhance oil recovery with a value of 15.3 %. This method provides a new perspective and solution for profile control in oil and gas development.

Generation of Bis(pentafluorophenyl)boron Enolates from Alkynes and Their Catalyst‐Free Alkyne Coupling

Carbon‐carbon bond forming reactions are powerful synthetic tools for constructing organic molecular frameworks. In this study, strongly Lewis acidic bis(pentafluorophenyl)boron enolates were generated from alkynes through oxygen transfer from 2,6‐dibromopyridine N‐oxide using tris(pentafluorophenyl)borane [B(C6F5)3]. Boron enolates were highly reactive owing to the strong acidity of the boron centers, and thus immediately coupled with alkynes. N‐Ethynylphthalimide reacted as an alkyne with 2,6‐dibromopyridine N‐oxide and B(C6F5)3 to form a semi‐stable bis(pentafluorophenyl)boron enolate through the coordination of the carbonyl group to the boron center. This enolate underwent coupling with another alkyne.

Generation of Bis(pentafluorophenyl)boron Enolates from Alkynes and Their Catalyst-Free Alkyne Coupling.

Carbon-carbon bond forming reactions are powerful synthetic tools for constructing organic molecular frameworks. In this study, strongly Lewis acidic bis(pentafluorophenyl)boron enolates were generated from alkynes through oxygen transfer from 2,6-dibromopyridine N-oxide using tris(pentafluorophenyl)borane [B(C6F5)3]. Boron enolates were highly reactive owing to the strong Lewis acidity of the boron centers, and thus immediately coupled with alkynes. N-Ethynylphthalimide reacted as an alkyne with 2,6-dibromopyridine N-oxide and B(C6F5)3 to form a semi-stable bis(pentafluorophenyl)boron enolate through the coordination of the carbonyl group to the boron center. This enolate underwent coupling with another alkyne.

An Organic Acid-Alkali Coregulated Ionic Liquid Electrolyte Enabling Wide-Temperature-Range Proton Battery.

The broad applications of rechargeable batteries urge people to develop alternative energy storage devices with sustainable resources, high capacity, long cycling life, and wide-temperature operability. Aqueous proton batteries are considered as a state-of-the-art energy storage system due to their intrinsic safety and low cost. However, aqueous electrolytes have a low boiling point and narrow electrochemical stability window, limiting their applications in wide-temperature and high-energy batteries. Herein, a hybrid organic ionic liquid electrolyte with organic alkali 1-methyl-1,2,4-triazole (MTA) protonated by organic acid bis(trifluoromethysulfonyl)imide (HTFSI) as proton carriers and tetramethylene sulfone (TMS) as the solvent, noted as HTFSI-MTA-TMS, exhibited the stable electrochemical windows exceeding 5V at -20°C and 3.5V at 80°C. Benefiting from this electrolyte, the assembled MnO2-S//MoO3 button proton full battery can display an operation voltage up to 1.8V, energy density of 44.8Wh kg-1, and good cycling stability at room temperature when bis(trifluoromethanesulfonyl)imide manganese (II) salt (Mn(TFSI)2) is introduced into the electrolyte, and run well in a wide-temperature range (-20°C-60°C). The work reveals the potential of organic acid-alkali coregulated electrolytes to meet the need of energy storage in a wide-temperature range and will advance the development of high-energy proton batteries.

Isolation and Partial Characterization of 11-Octadecenoic Acid Methyl Ester and Bis (2-ethylhexyl) Phthalate from Celtis integrifolia Lam

Introduction: Celtis integrifolia Lam is a traditional medicinal plant used as a remedy for the cure of diarrhea, measles, bleeding, ecbolic, sore throat and as an antinociceptive agent. Aim: The study was aimed at the isolation and partial characterization of phytocompounds from Celtis integrifolia crude extract. Methodology: The stembark sample was powdered and extracted using maceration technique with methanol. The extract was filtered using cotton wool and clarified using Whatmann No.1 filter paper. The filtrate was concentrated on a rotavapor at 45oC. The crude extract was then reconstituted in water and partitioned successively with n-hexane, ethyl acetate, and n-butanol. The ethyl acetate and the n-hexane fractions were concentrated and subjected to purification on column chromatography. Results: Gradient elution of extract fractions on open-column chromatography yielded two compounds coded CiL1 and CiL2 from the n-hexane and ethyl acetate fractions respectively. The isolated compounds were characterized using spectroscopic data from Fourier transform infrared (FT-IR) spectroscopy, proton nuclear magnetic resonance (1H NMR) spectroscopy, gas chromatography-mass spectrometry (GC-MS) and literature database. Compound CiL1 with Rf = 0.43 in hexane: Ethyl acetate (9:1) was identified as 11-Octadecenoic acid methyl ester while Compound CiL2 isolated from ethyl acetate fraction as a yellow substance with Rf = 0.38 in hexane: ethyl acetate (8:2) was identified as bis (2-ethylhexyl) phthalate. Conclusion: The study showed the presence of 11-octadecenoic acid methyl ester and bis (2-ethylhexyl) phthalate in the stembark extract of Celtis integrifolia Lam. These two phytocompounds are reported for the first time from Celtis integrifolia Lam based on available literature. Since the presence of phytochemical substances is believed to be the basis of any observed pharmacological activity, the study therefore lends credence to the traditional medicinal uses of Celtis integrifolia Lam.

Joint metabolomic and transcriptomic analysis identify unique phenolic acid and flavonoid compounds associated with resistance to fusarium wilt in cucumber (Cucumis sativus L.).

Fusarium wilt (FW) caused by Fusarium oxysporum f. sp. cucumerinum (Foc) is a destructive soil-borne disease in cucumber (Cucumis sativus. L). However, there remains limited knowledge on the molecular mechanisms underlying FW resistance-mediated defense responses in cucumber. In this study, metabolome and transcriptome profiling were carried out for two FW resistant (NR) and susceptible (NS), near isogenic lines (NILs) before and after Foc inoculation. NILs have shown consistent and stable resistance in multiple resistance tests conducted in the greenhouse and in the laboratory. A widely targeted metabolomic analysis identified differentially accumulated metabolites (DAMs) with significantly greater NR accumulation in response to Foc infection, including many phenolic acid and flavonoid compounds from the flavonoid biosynthesis pathway. Transcriptome analysis identified differentially expressed genes (DEGs) between the NILs upon Foc inoculation including genes for secondary metabolite biosynthesis and transcription factor genes regulating the flavonoid biosynthesis pathway. Joint analysis of the metabolomic and transcriptomic data identified DAMs and DEGs closely associated with the biosynthesis of phenolic acid and flavonoid DAMs. The association of these compounds with NR-conferred FW resistance was exemplified by in vivo assays. These assays found two phenolic acid compounds, bis (2-ethylhexyl) phthalate and diisooctyl phthalate, as well as the flavonoid compound gallocatechin 3-O-gallate to have significant inhibitory effects on Foc growth. The antifungal effects of these three compounds represent a novel finding. Therefore, phenolic acids and flavonoids play important roles in NR mediated FW resistance breeding in cucumber.

Unlocking Therapeutic Potential: Identifying Small Molecule Inhibitors for Sars-Cov-2 Variants' Main Protease (MPRO) Through Molecular Docking Analysis

Even with existing emergency drugs, the development of safer and more effective drugs for the treatment of COVID-19 still needs to continue. Virtual screening through a molecular docking approach is a powerful way to discover potential compounds for new drug discovery. In this study, we targeted SARS-CoV-2 wild-type major protease (MPro), beta, lambda and omicron variants, to conduct a virtual screening with a selection of 100 ligands from the PubChem database using AutoDock Vina software. Among the inhibitors that have been identified are ten compounds consisting of ergotamine, 2,5-Dibenzyloxy-3-hydroxyligand-hexanedioic acid bis-[(2-hydroxy-indan-1-YL)-amide], remetinostat, benzamidine, argifin, irinotecan, dihydroergotamine, telmisartan, bromocriptine, and cilengitide, which exhibited the highest binding affinity. Interaction analysis through BIOVIA Discovery Studio showed the binding and interaction modes between these inhibitors and MPro residues of the variant. This mainly refers to 2,5-Dibenzyloxy-3-hydroxyligand-hexanedioic acid bis-[(2-hydroxy-indan-1-YL)-amide] and remetinostat which consistently exhibit strong interactions with MPro variants. This research provides promising leads for the development of potential COVID-19 therapeutics. In summary, targeting conserved MPro with small molecule inhibitors provides a solid foundation for combating SARS-CoV-2 and its variants, holding promise for effective COVID-19 mitigation.

Metal Ion and Metal‐to‐Ligand Ratio Regulated Construction of Cu(II) and Co(II) Coordination Polymers as Efficient Catalysts for Ring‐Opening Polymerization of L‐Lactide

AbstractThree new coordination polymers (CPs), {[Cu(NDC)(Fbtx)(H2O)] ⋅ 1.5H2O}n (1), {[Co(NDC)(Fbtx)(H2O)2] ⋅ 0.5Fbtx}n (2), and [Co2(NDC)2(Fbtx)]n (3), were synthesized by employing acid‐base mixed ligands of rigid 1,4‐naphthalenedicarboxylic acid (H2NDC) and flexible bis(1,2,4‐triazole‐1‐ylmethyl)‐2,3,5,6‐tetrafluorobenzene (Fbtx) under both hydrothermal and microwave‐assisted reaction conditions. Single‐crystal structure analysis establishted that both compounds 1 and 2 exhibit two‐dimensional (2D) layered structures, while compound 3 features a three‐dimensional (3D) complicated framework. The geometries of metal ions vary from square pyramidal (in 1 and 3) to distorted octahedral (in 2). Topological strudy showed that compounds 1 and 2 have exposed common 4‐connected 44‐sql net, while compound 3 has made a novel 4,5‐connected net with point symbol of (43 ⋅ 62 ⋅ 7)(43 ⋅ 64 ⋅ 72 ⋅ 8). The catalytic performance of the three complexes for the solvent‐free ring‐opening polymerization of L‐lactide has been investigated. The results indicated that compound 3 with coordinatively unsaturated cobalt(II) sites showed good activity and the molecular weight of the polymer obtained was high. Moreover, the complex 3 catalyst could be recycled up to five times with the retention of both catalytic activity and crystal structure.

Unraveling the structural features of a contemporary 1,4-dihydropyridine derivative through crystallographic and computational study

Crystal structure of a 1,4 dihydropyridine derivative with IUPAC name, 4-(4‑hydroxy-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid bis-[(2-choloro-phyenyl)-amide] has been solved and the final refinement value converged to 0.0898 with a water molecule present in the lattice. Hirshfeld surfaces analysis shows the estimate of major relative contributions to various intermolecular contacts. The dnorm surface, shape index, curvedness and hydrogen bonding in the molecule are also reported to visualize the crystal shape, curvature and neighbor interactions. The DFT calculations were carried to address the role of the water molecule in the solved crystal structure and how the water molecule plays as a linker to hold the molecules together through hydrogen bonds with the functional groups.

Unraveling the inhibitory potential of fatty acids from Cola lepidota seed against monoclonal antibody Fab fragment (9F8) (3VG0) leptin antagonism and restoration of ‘satiety’ in obesity condition: insight from quantum chemical analysis, pharmacokinetics, and molecular docking

Abstract Obesity represents a significant global health issue that continues to escalate in prevalence. Interestingly, there is a less explored connection between obesity and compromised leptin function. Prior studies have highlighted the limited availability of drugs to address this issue hence, the relentless struggle against obesity persists and the need to develop new therapeutic strategies becomes necessary. In the present study, fatty acids from the seed of Cola lepidota were utilized to prevent antibody Fab fragment (9F8) (3VG0), an antagonist of leptin from binding to the leptin pocket of the human obesity receptor (ObR) thereby restoring ‘satiety’. This study is the first to investigate the effect of plant derived fatty acids from C. lepidota seed for the purpose of reversing leptin resistance in obesity condition. Our research employed experimental GCMS extraction technique and theoretical FT-IR and UV–vis analysis and compared result with those reported in literature. All computational methodologies were carried out within the framework of density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory while molecular docking and pharmacokinetics studies were employed to investigate the biological activities and druglikeness of the compounds. Result shows that linoleic acid (LA), methylhexadecanoate (HXD), ocatadecanoic acid methyl ester (ODA) and Bis(2-ethylhexyl) phthalate (BISP) recorded energy gaps of 2.8216 eV, 7.4230 eV, 7.4244 eV, and 5.5849 eV respectively, suggesting that LA is the most reactive while BISP is the most stable as they recorded lowest and highest energy gaps respectively. The dipole moment (μ) result shows that LA recorded the highest dipole moment at 6.1119 Debye (D) indicating that it has the highest polarizability capacity. The order of polarizability is LA > BISP > HXD > ODA. The visualized electron localization function result shows that the red regions are electron rich, followed by yellow region then green and finally blue region. Electron density was distributed within the O and H atoms of the molecules indicating strong electronegativity nature of oxygen and hydrogen atoms of the compounds. LA, ODA and HXD absorbed light at the vacuum level UV region while BISP absorbed light at the UV visible region. The compounds exhibited C–H and C–O stretching vibrations except for ODA that lacks the C–O functional group. The compounds exhibited biological activities with the target receptor protein (leptin antagonist) with bis(-2ethylhexyl) phthalate (BISP) having a docking score of −4.4 kcal/mol and containing the highest number of favorable hydrogen bond interactions with LYS41, PRO42, GLN44, GLY43 residues along the polypeptide L chain and PRO173 along the polypeptide H chain of the receptor. These interactions predominantly induced conformational changes in the amino acid sequence of the protein, thereby disrupting its three-dimensional structure and mitigating the antagonistic effects at the leptin binding domain (LBD) of the human obesity receptor (ObR), thus, effectively reversing leptin resistance in obese condition. Importantly, the pharmacokinetics revealed favorable drug-like properties with no toxicity effects with respect to hepatotoxicity, immunotoxicity, cytotoxicity, mutagenicity, carcinogenicity and did not also penetrate the blood-brain barrier (BBB) or exhibit clearance delays. The therapeutic strategy presented in this study is highly thoughtful and capable of recording huge success in obesity management, thereby reducing the burden of obesity on other chronic diseases. Therefore, these compounds have positioned themselves as promising agents in leptin resistance reversal and obesity management, warranting significant interest as potential drug candidates.

Development and validation of a GC Orbitrap-MS method for the analysis of phthalate esters (PAE) and bis(2-ethylhexyl)adipate (DEHA) in atmospheric particles and its application for screening PM2.5 from Curitiba, Brazil.

Phthalates or phthalic acid esters (PAE) and bis(2-ethylhexyl)adipate (DEHA) are ubiquitous chemicals often used as plasticisers and additives in many industrial products and are classified as both persistent organic pollutants (POPs) and new emerging pollutants (NEPs). Exposure to these chemicals, especially through inhalation, is linked to a wide range of negative health effects, including endocrine disruption. Air particulate matter (PM) with an aerodynamic diameter ≤ 2.5 μm can be enriched with PAEs and DEHA and if inhaled can cause multi-system human toxicity. Therefore, proper monitoring of PAEs and DEHA in PM is required to assess human exposure to these pollutants. In this work, we developed and validated a new and sensitive gas-chromatography high-resolution mass spectrometry (GC-HRMS) method for targeted analysis of PAEs including dimethyl phthalate (DMP), diethyl phthalate (DEP), di-n-butyl phthalate (DBP), benzyl butyl phthalate (BBP), bis(2-ethylhexyl)adipate (DEHA), bis(2-ethylhexyl)phthalate (DEHP), di-n-octyl phthalate (DOP), in PM. Analytical aspects including sample preparation steps and GC-HRMS parameters, e.g., quadrupole isolation window, to enhance method sensitivity have been assessed. The estimated limit of detection (LODs) of target PAEs and DEHA ranged from 5.5 to 17 pg μL-1, allowing their trace-level detection in PM. Extraction efficiencies of 78-101% were obtained for the target compounds. Low DMP and DEP extraction efficiencies from the spiked filter substrates indicated that significant losses of higher volatility PAEs can occur during the sample collection when filter-based techniques are used. This work is the first targeted method based on GC-Orbitrap MS for PAEs and DEHA in environmental samples. The validated method was successfully applied for the targeted analysis of PAEs and DEHA in PM2.5 samples from the eighth most populous city in Brazil, Curitiba. This work is the first to report DBP, DEHA, DEHP, and DOP in urban PM from Brazil. The observed concentrations of PAEs (up to 29 ng m-3) in PM2.5 from Curitiba may not represent the extent of pollution by these toxic compounds since the analysed samples were collected during a COVID-19 restriction when anthropogenic activities were reduced.

Antibacterial Activities of Secondary Metabolites Derived from Streptomyces sp. VITGV38 (MCC4869) against Selected Uropathogens

Streptomyces sp. VITGV38 (MCC8469) was obtained from the VIT University Microbiology Laboratory where it was isolated from tomato plants. This strain was mass-cultured for 15 days and its extracellular metabolites were extracted in ethyl acetate using a liquid–liquid extraction method. The antibacterial test was performed on the ethyl acetate crude extract against selected urinary tract pathogens, Proteus mirabilis (MTCC-442), Enterococcus faecalis (MTCC-439), Klebsiella pneumoniae (MTCC-109), and Escherichia coli (MTCC-1687), The extract developed a clear inhibition zone that measured between 17–21 mm. The minimum inhibition concentration was observed from a concentration of 25 μg/ml against all selected uropathogens. GC-MS analysis revealed 35 diverse compounds in the ethyl acetate crude extract, which includes 1,2 benzenedicarboxylic acid bis(2methylpropyl) ester, dibutyl phthalate, bis (2-ethylhexyl) phthalate, didodecyl phthalate, octadecanoic acid dodecyl ester, and dodecane. These six compounds are the major antimicrobial compounds present in the ethyl acetate extract. VITGV38 showed greyish aerial mycelium. Scanning electron microscopy revealed elliptical spores with a chain-like smooth orientation.

Neutral and Anionic Square Planar Palladium(0) Complexes Stabilized by a Silicon Z-Type Ligand.

Anionic [Pd(0)-X]- ate complex were proposed as key intermediates in Pd-catalyzed cross-coupling for decades, but their isolation remained elusive. Herein, a chelating Lewis acidic bis(amidophenolato)silane is introduced as a strong Z-type ligand which enables the characterization of the first anionic [Pd(0)-X]- ate complex. Intriguingly, these compounds and the neutral L-Pd(0) analogs exhibit a square planar coordination that is highly unusual for a d10 metal. Theoretical methods scrutinize the interaction between the Lewis acidic Si(IV) center and the late transition metal, while reactivity studies shed light on the potential role of anionic additives in oxidative addition reactions.

Neutral and Anionic Square Planar Palladium(0) Complexes Stabilized by a Silicon Z‐Type Ligand

AbstractAnionic [Pd(0)−X]− ate complex were proposed as key intermediates in Pd‐catalyzed cross‐coupling for decades, but their isolation remained elusive. Herein, a chelating Lewis acidic bis(amidophenolato)silane is introduced as a strong Z‐type ligand which enables the characterization of the first anionic [Pd(0)−X]− ate complex. Intriguingly, these compounds and the neutral L−Pd(0) analogs exhibit a square planar coordination that is highly unusual for a d10 metal. Theoretical methods scrutinize the interaction between the Lewis acidic Si(IV) center and the late transition metal, while reactivity studies shed light on the potential role of anionic additives in oxidative addition reactions.

In-situ polymerization of an organic cathode for highly efficient Li-ion batteries

An organic polymer cathode called poly(anthraquinone-alt-benzene) (PAQB) is in-situ synthesized between the monomers of 2,6-dibromoanthraquinone and 1,4-benzenediboronic acid bis(pinacol) ester based on the matrix of carbon nanotube (CNT), leading to the growth of a polymer on CNT (PAQB@C) and the better formation of electron transportation network. After optimization, the sample (PAQB@C) of PAQB grown on 2 wt% CNT shows the best results in Li-ion batteries. In half cells, PAQB@C shows the average discharge potential around 2.2 V (vs. Li+/Li) and peak discharge capacity of 184 mAh g−1, stably running for 1000 cycles. In full cells with the Li-intercalated graphite (LiC6) as the anode, PAQB@C can deliver the peak discharge capacity of 187 mAh g−1cathode and peak energy density of 374 Wh kg−1cathode. And the full cells can show the long lifespan for over 2500 cycles. To the best of our knowledge, the comprehensive performance of PAQB@C is one of the best organic cathodes reported in Li-ion batteries.

Secondary Metabolites from the Nematode-Trapping Fungus Dactylellina haptotyla YMF1.03409.

As a representative nematode-trapping fungus, Dactylellina haptotyla can capture and kill nematodes by producing traps, known as adhesive knobs. In this paper, the strain of D. haptotyla YMF1.03409 was studied by means of medium screening, fermentation, and purification and identification of crude extracts. Eighteen compounds were obtained from D. haptotyla YMF1.03409, including two new metabolites, nosporins C (1) and D (2). The known metabolites were identified to be 3-chloro-4-methoxybenzaldehyde (3), 3-chloro-4-methoxybenzoic acid (4), 2-chloro-1-methoxy-4-(methoxymethyl)benzene (5), 3-hydroxy-3-methyloxindole (6), nicotinic acid (7), succinic acid (8), 3,4-dihydroxybutanoic acid (9), 5'-O-methyladenosine (10), uridine (11), 2'-deoxyuridine (12), thymidine (13), 3-(phenylmethyl)-2,5-morpholinedione (14), methyl-β-D-glucopyranoside (15), 1,2-benzenedicarboxylic acid bis(2-methyl heptyl) ester (16), β-sitosterol (17), and 3β,6α-diol-stigmastane (18). The bioactive assay showed that these compounds had no obvious nematicidal activity against the nematodes Meloidogyne incognita and Panagrellus redivivus.

Triflimide Effect in Solvent Extraction of Rare-Earth Elements from Nitric Acid Solutions by TODGA

ABSTRACT Outer-sphere interactions play an important role in the liquid-liquid extraction and separation of metal ions and they could be used to tune the efficiency and selectivity of recovery. Here, we report the extraction behaviour and separation of trivalent rare-earth elements from aqueous nitric acid solutions with N,N,N’,N’-tetra-n-octyl diglycolamide (TODGA), which was preliminarily contacted with an aqueous solution of N-H acid bis[(trifluoromethyl)sulfonyl]imide (triflimide, HTf2N; Tf = CF3SO2) resulting in an adduct TODGA⋅HTf2N. We examined in detail the extraction system composed of TODGA acidified with HTf2N and 1,2-dichloroethane as diluent. The effect of various experimental conditions such as the nature of diluent, aqueous nitric acid concentration, and TODGA⋅HTf2N concentration in the organic phase was studied. It has been found that the distribution coefficient values for metal ions are much greater, especially at low aqueous acidity in the extraction systems with the acidified organic solvent phase. Furthermore, the heavier lanthanides were effectively extracted and the intergroup lanthanide selectivity was greatly improved (separation factors for the Lu/La pair increased by 40 and 2 times for the two systems under study, respectively).

Bioassay of Phytochemicals Isolated from Chloroform Extracts of Azadirachta indica Leaves

The present study investigated the chemical constituents isolated from Azadirachta indica chloroform extract. The extraction of leaves was done using Soxhlet extraction apparatus. To isolate and identify the antibacterial fraction from Azadirachta indica chloroform extract, TLC-bioautography was carried out. Phenol 3,5-bis (1,1-dimethyl ethyl), Phthalic acid bis (7-methyloclyl), Dido decyl phthalates, Oxalic acid, allyl hexadecyl ester, and 2-Piperidinone, N-(4-bromo-n-butyl) were the five primary antibacterial chemicals identified by the GC-MS study. The findings of the FTIR study revealed the presence of functional groups C-H str, C=O str, and C=C str as well as alcohol and the carboxylate ion. While the 13C NMR data demonstrated the existence of carbonyl, aromatic carbon, quaternary carbon, olefinic carbon, and methyl group, and the 1H NMR results revealed the presence of aliphatic OH, methyl, aromatic OH, and olefinic proton. The phytoconstituents detected using GC-MS analysis showed a wide range of pharmacological properties, including antioxidant, antibacterial, antifungal, anti-inflammatory, and antimalarial effects. Thus, Azadirachta indica plant has a high concentration of medicinal phytoconstituents that can be used to make antimicrobial medications to fight against plant pathogenic bacteria.

GC-MS Analysis and Toxicological Evaluation of Asparagus falcatus Linn. Extracts in Healthy Wistar Rats Using a Biochemical, Hematological and Histological Approach

Abstract: The present study evaluates the potential toxic/adverse effects of selected extracts derived from Asparagus falcatus Linn. (family; Asparagaceae) leaves via acute and sub-acute oral toxicity assessment in healthy Wistar rats. The dried powder of the leaf of A. falcatus was sequentially extracted in hexane (AFH), ethyl acetate (AFEA), n-butanol (AFNB) and water (AFW), respectively, by the Soxhlet extraction method followed by complete evaporation of the solvents. Investigations were carried out by repeated dose oral administration (daily for 28+ days) of AFH (55 mg/kg), AFEA (35 mg/kg), AFNB (75 mg/kg) and AFW (200 mg/kg) leaf extracts derived from A. falcatus in healthy Wistar rats (n = 5/sex/group). GC-MS analysis was also conducted. None of the biochemical and hematological parameters showed clinically significant changes in the sub-acute oral toxicity assessment of the selected leaf extracts at the therapeutic doses. Qualitative analysis of phytochemicals in AFH, AFEA, AFNB and AFW leaf extracts of A. falcatus revealed the absence of alkaloids, excluding thus the potential risk of pyrrolizidine alkaloids. The presence of prominent bioactive phytoconstituents identified by GC-MS analysis, including dodecanoic acid, 1,2,3-propanetriyl ester, cyclohexanol,5-methyl-2-(1-methylethyl)-(1.alpha,2.alpha,5.alpha), hexadecanoic acid, butyl ester, octadecanoic acid, ethyl ester, 3,7,11,15-tetramethyl-2-hexadecen-1-ol and hexanedioic acid bis(2-ethylhexyl)ester, further signified the medicinal importance of A. falcatus. In addition, dimethyl sulfone, 2,3-butanedioldiacetate, E-14-hexadecanal, tetradecane, octadecane, tetracosane,11-decyl, etc., were identified in abundance in the GC-MS analysis. The results might ensure the safe consumption of the plant extracts at the human equivalent therapeutic dose in healthy Wistar rats.

Bioassay-guided isolation and in silico study of antihyperlipidemic compounds from Onosma hispidum Wall

Isolation of bioactive compounds from plants and their therapeutic evaluation is crucial in the pursuit of novel phytochemicals and contributes an indispensable role in drug discovery and design. The literature has documented the hypolipidemic effect of numerous Onosma species. Taking that into consideration, the current study was designed to isolate, purify and evaluate the antihyperlipidemic potential of leaves of Onosma hispidum Wall. For the first time, the bioassay-guided isolation led to the separation of 3 compounds that were identified by spectroscopic techniques as o-phthalic acid bis-(2-ethyl decyl)-ester (1), bis (2-ethyloctyl) phthalate (2), and 1,2 benzenedicarboxylic acid bis(2-methyl heptyl) ester (3). Lipase inhibition assay was utilized to scrutinize the antihyperlipidemic potential of methanolic extract fractions and subsequently isolated compounds. Further, the isolated compounds were employed for in silico studies via molecular docking, molecular mechanics with generalized born and surface area solvation (MM-GBSA), and MD simulations with Pancreatic Lipase Colipase (PDB ID: 1LPB). Molecular docking and MM-GBSA of isolated compounds were employed to explain the mode of binding between the protein–ligand complex and binding free energy calculation, respectively. Since compound (3) displayed the best docking score of −6.689 kcal/mol as compared to orlistat −5.529 kcal/mol with PDB: 1LPB. So, it was chosen for MD simulations to evaluate ligand stability and flexibility of the complex which was validated by the fluctuation of α-carbon chain, root mean square deviation (RMSD), root mean square fluctuation (RMSF), and type of interactions involved which authenticated the in vitro lipase inhibitory potential. Overall, in silico and in vitro results validated that compound (3) could be exploited as a promising pancreatic lipase inhibitor. Communicated by Ramaswamy H. Sarma