Nutritional Value and in vitro Antigiardial Activity of Anise (Pimpinella anisum L.) Seeds.

The present study focused on evaluating the proximate analysis, mineral composition, and in vitro anti-giardial activity of Pimpinella anisum seed extracts, which are aromatic plants with a long history of usage in folk and conventional medicine, as well as pharmaceutical manufacturing. Standard methods were used to determine the proximate analysis of the powdered plant sample, including dry matter, ash, fat, protein, fiber, and carbohydrates. The mineral contents of Pimpinella anisum seed were analyzed using Inductively Coupled Plasma Mass Spectrometry (ICP-MS), revealing that the plant has a high fiber content (42.62%) followed by carbohydrates (38.79%). The seeds were also found to be a rich source of minerals, with notable amounts of Rubidium, Magnesium, and Calcium. The extracts showed a high mortality percentage compared to Metronidazole, with the chloroform extract exhibiting higher anti-giardial activity (78.71%) than the ethanolic extract (75.29%) at a concentration of 500 ppm. These findings support the traditional use of Anise in treating gastrointestinal issues and as a natural supplement. Further studies are needed to isolate the active ingredients and understand their mechanism of action.

Anise (Pimpinella anisum L.) attenuates azoxymethane-induced colorectal cancer by antioxidant, anti-inflammatory, and anti-apoptotic pathways in rats.

Herbal medicine is one of the most common fields explored for combating colon cancers, and Pimpinella anisum L. seeds (PAS) have been utilized widely as medicinal agents because of their increased essential oil (trans-anethole) contents. In this essence, our study investigates the toxic effect and chemoprotective potentials of PAS against azoxymethane (AOM)-induced colon cancer in rats. The toxicity trial for PAS conducted by clustering fifteen rats into three groups (five rats each): A, normal control had 10% Tween 20; B, ingested with 2 g/kg PAS; and C, supplemented with 4 g/kg PAS. The in vivo cancer trial was performed by using 30 rats (Sprague-Dawley) that were randomly adapted in five steel cages (six rats each): group A, normal controls received two subcutaneous injections of normal saline 0.09% and ingested orally 10% Tween 20; groups B-E, rats received two injections of 15 mg/kg of azoxymethane (AOM) subcutaneously in 2 weeks and treated orally with 10% Tween 20 (group B) or intraperitoneal injection of 5-fluorouracil (35 mg/kg) (group C), or orally given 200 mg/kg PAS (group D) and 400 mg/kg PAS (group E) for 8 weeks. After the scarification of rats, the colon tissues were dissected for gross and histopathological evaluations. The acute toxicity trial showed the absence of any toxic signs in rats even after 14 days of ingesting 4 g/kg of PAS. The chemoprotective experiment revealed significant inhibitory potentials (65.93%) of PAS (400 mg/kg) against aberrant crypto foci incidence that could be correlated with its positive modulation of the immunohistochemically proteins represented by a significant up-regulation of the Bax protein and a decrease of the Bcl-2 protein expressions in colon tissues. Furthermore, PAS-treated rats had notably lower oxidative stress in colon tissues evidenced by decreased MDA levels and increased antiradical defense enzymes (SOD, CAT, and GPx). The outcomes suggest 400 mg/kg PAS as a viable additive for the development of potential pharmaceuticals against colorectal cancer.

Protective effects of anise in prevention of cerebral ischemia reperfusion injury in rats.

The aim of this study is to determine the protective efficacy of anise in cerebral ischemia and reperfusion injury in rats. In this study, 28 Wistar Albino rats, weighing 250-300 grams (g), were used. Four groups were formed with 7 rats in each group. Group 1 (n=7): Control group, Group 2 (n=7): Anise group, 5 mL/kg/day of anise aqueous extract prepared according to Gamberini's protocol was given orally by gavage for 30 days. Group 3 (n=7): Cerebral ischemia reperfusion (CIR) group, at the beginning of the experiment, 30 minutes of cerebral ischemia and 1 hour of reperfusion were induced and the animals were sacrificed by exanguination. Group 4 (n=7): Anise+ CIR group, After administering 30 days of anise's aqueous extract, CIR was induced and the study was terminated. TOS values of the Anise+ CIR group was significantly lower than that of the CIR group (p<0.05). Il-6 and TNF-α values of the CIR group were significantly higher than the Anise+ CIR group (p<0,05). Our study revealed that anise ameliorates oxidative damage and inflammation due to cerebral ischemia/reperfusion, by reducing the levels of inflammatory cytokines (TNF-α, Il-6).

Unveiling the bioactive potential of Pimpinella anisum L. leaf extracts: Chromatographic profiling, antimicrobial efficiency, and cytotoxicity analysis.

In various countries, Pimpinella has been used to cure several diseases for centuries. Therefore, we focus on one of its potent species in this research. The aim of this experimental study was to document the various extracts derived from Pimpinella anisum that can effectively eradicate oral pathogens. In addition, the presence of antioxidants, antimicrobials, and cytotoxicity was determined using chromatographic testing methods. The alkaloid range was from 22.34 ± 043 mg/g, and the saponin range was from 15.1 ± 1.07 mg/g. HPLC analysis showed that the samples contained eight identified phenolic compounds. The antibacterial activity of ethanolic extract exhibited the highest inhibition region against Streptococcus iniae (43 ± 0.6 mm) and the lowest inhibition region against Staphylococcus haemolyticus (19 ± 0.2 mm) in 200 mg/mL of leaf ethanolic extracts. The antifungal activity revealed that ethanol showed the maximum inhibition zone against Aspergillus luchuensis (42.5 ± 0.19 mm) and the minimum inhibition zone against Aspergillus kawachii (15 ± 0.13 mm) in 200 mg/mL. The current study suggested that, after the isolation of individual components, P. anisum be investigated for assessing biological activity. The mixture and various combinations of these compounds may indicate a truly potent agent that is novel in its ability to combat a wide range of bacteria and oral pathogens.

Comparison of Chemical Compositions and Antioxidant Activity of Essential Oils from Litsea Cubeba, Cinnamon, Anise, and Eucalyptus.

The purpose of this study was to compare the antioxidant activity of litsea cubeba oil (LCO), cinnamon oil (CO), anise oil (AO), and eucalyptus oil (EUC) in vitro. The chemical compositions of the essential oils (EOs) were analyzed using gas chromatography-mass spectrometry (GC-MS). The antioxidant activity of the four EOs was evaluated through scavenging DPPH free radicals, chelating Fe2+, scavenging hydroxyl free radicals, and inhibiting yolk lipid peroxidation. The results showed that the major compounds found in LCO, CO, AO, and EUC are citral (64.29%), cinnamaldehyde (84.25%), anethole (78.51%), and 1,8-cineole (81.78%), respectively. The four EOs all had certain antioxidant activity. The ability to scavenge DPPH radical was ranked in the order of LCO > CO > AO > EUC. The hydroxyl radical scavenging ability was ranked in the order of EUC > CO > LCO > AO. The chelating Fe2+ capacity was ranked in the order of EUC > AO > CO > LCO. The yolk lipid peroxidation inhibition ability was ranked in the order of CO > AO > EUC > LCO. In different antioxidant activity assays, the antioxidant activity of the EOs was different. It was speculated that the total antioxidant activity of an EO may be the result of the joint action of different antioxidant capacities.

Protective effectiveness of anise against testicular ischemia and reperfusion injury: An experimental study in rats.

Testicular torsion is a frequently encountered clinical condition that requires urgent treatment. The aim of this study is to investigate the efficacy of Anise (Pimpinella anisum L.) in treating the pathological condition due to ischemia and reperfusion injury by using biochemical, histopathological and immunohistochemical methods. A total of 6 groups were formed with 8 male Wistar Albino rats in each group. Group 1 (n=8): control group, Group 2 (n=8): Anise aqueous solution was given orally 5 ml/kg by gavage for 30 days. Group 3 (n=8): Ischemia and Reperfusion (I/R) group, bilateral testicles were rotated 270° and reperfused after 30 minutes of ischemia. Group 4 (n=8): I/R+ Anise group, Group 5 (n=8): Anise+ I/R group and Group 6 (n=8): Anise+ I/R+ Anise group. The results of the Anise group and the Control group were similar. However, the damage in the I/R group was considerably more severe than in any of the other study groups. While it was observed that spermatogenic cells started to regenerate in the I/R+Anise group, edema and congestion were observed in the Anise+I/R group. In the Anise+I/R+Anise group, all histological findings and biochemical parameters were similar to those of the control group. It was observed that anise had protective effects in ischemia and reperfusion injury in rat testicles.

Water deficit stress changes in physiological, biochemical and antioxidant characteristics of anise (Pimpinella anisum L.).

This study was designed to evaluate the impact of water deficit stress on the seed yield and its components, physiological functions, fatty acid content and compositions, essential oil (EO) content and compositions, phenolic acids and flavonoids amounts, and antioxidant activities of anise seeds. Plants evaluations were performed under well-watered (WW), moderate water deficit stressed (MWDS), and severe water deficit stressed (SWDS). The results revealed that SWDS significantly reduced seed yield, branch number per plant, seed number, umbel number, and thousand seed weight. Water deficit stress also caused a decrease in chlorophyll content, relative water content, quantum efficiency of photosystem II, and cell membrane stability, while increasing leaf temperature. The analysis of fatty acid composition indicated that petroselinic acid was the main fatty acid and its percentage increased by 8.75% and 14.60% under MWDS and SWDS, respectively. Furthermore, MWDS increased the EO content by 1.48 times, while it decreased by 41.32% under SWDS. The chemotype of EO was altered from t-anethole/estragole in WW seeds to t-anethole/ß-bisabolene in treated seeds. Higher levels of total phenolics were detected in stressed seeds. Water deficit stress increased the amount of the major class, naringin, by 1.40 and 1.26 times under MWDS and SWDS. The evaluation of antioxidant activity through reducing power, DPPH, and chelating ability assays indicated that stressed seeds exhibited the highest activity. The study's findings suggest that the application of drought stress before harvesting can regulate the production of bioactive compounds, which can affect the industrial and nutritional values of anise seeds.

Exploring the quantitative genetics of traits associated with drought tolerance and yield in Pimpinella anisum L. under different water regimes.

MAIN CONCLUSION: Genetic improvement of seed yield and drought resistance could be simultaneously gained in anise when breeding for drought resistance. Improving the water use efficiency of anise is a primary objective of anise breeding programs aimed at mitigating the impacts of drought stress. This study aimed to determine the predominant mechanisms involved in drought tolerance and investigate the genetic control of associated traits with drought tolerance and higher grain yield. According to these aims, 10 half-diallel hybrids and their five parents were evaluated in both field and greenhouse lysimetric experiments under well-watered and water deficit stress conditions. The results indicated that the inheritance of grain yield is complex and affected by water deficit stress. Similar heritability and genetic architecture were detected for flowering time and percentages of photosynthate partitioned to grain (PPPG) in both well-watered and water deficit stress treatments. Significant negative genetic correlations were observed between grain yield and flowering time, root dry mass, root diameter, root volume, root number, percentages of photosynthate partitioned to shoot, and percentages of photosynthate partitioned to root. Therefore, the selection of low values of these attributes can be used to improve grain yield under drought conditions. In contrast, a positive significant genetic linkage between grain yield and PPPG, chlorophyll content, cell membrane stability, and leaf relative water content reveal selection for high values of these attributes is favored. These attributes could be used as surrogate selection criteria in the early segregating generations. The P1 parent (early ripening parent) contained key genes associated with PPPG and drought escape. It was concluded that improvement of drought tolerance and grain yield could be simultaneously achieved in anise breeding programs.

Efficacy and toxicity of anise oil as a potential topical wound healer: a cell culture study.

OBJECTIVE: We studied the cytotoxic effects of topical anise oil on NIH/3T3 fibroblast cells using a cell culture assay. MATERIALS AND METHODS: NIH/3T3 fibroblast cells were grown in Dulbecco's Modified Eagle Medium (DMEM) supplemented with fetal bovine serum (10%) and penicillin/streptomycin under standard cell culture conditions in a humidified incubator containing 5% carbon dioxide. For the MTT cytotoxicity experiment, NIH/3T3 cells were plated in triplicate at a concentration of 3x103 per well in 96-well plates and incubated for 24 hours. The cells were treated with anise oil concentrations ranging from 3.13 to 100 µM, and the plates were cultured for 24, 48, and 72 hours under standard cell culture conditions. For assessment by confocal microscopy, NIH/3T3 cells were seeded on sterilized coverslips in 6-well plates at a concentration of 105 cells per well in triplicate. For 24 hours, cells were treated with 100 µM of anise oil. Three wells that were not treated with anise oil served as the control group. RESULTS: The MTT findings demonstrated that anise oil is not cytotoxic to NIH/3T3 fibroblast cells. Anise oil stimulated cell growth and triggered cell division at all three incubation intervals of 24, 48, and 72 hours. The maximum growth was obtained in the applied highest concentration of 100 µM anise oil. At doses of 25, 50, and 100 µM, there was also a statistically significant improvement in cell viability. At 72 hours of incubation, dosages of 6.25 and 12.5 micro of anise oil were shown to be viability-inducing for NIH/3T3 cells. In the confocal microscopy pictures, it was found that anise oil was not cytotoxic on NIH/3T3 cells at the applied maximal dose. The experimental group of NIH/3T3 cells exhibited the same cell morphology as the untreated control group. In both sets of NIH/3T3 cells, the nucleus was round and undamaged, and the cytoskeleton was determined to be compact. CONCLUSIONS: Anise oil is not cytotoxic on NIH/3T3 fibroblast cells and initiates cell growth. Anise oil could be used topically to enhance wound healing after surgical procedures if clinical trials will confirm experimental data.

Comparative analysis of the complete plastomes of nine Pimpinella species (Apiaceae) from China.

Pimpinella L. is one of the large genera in the Apiaceae family. In a previous study, the molecular phylogenies of Pimpinella were explored using nuclear ribosomal DNA internal transcribed spacers (ITS) and several chloroplast DNA segments. There have been few studies conducted on chloroplast genomes in Pimpinella, which has limited systematic understanding of this genus. We assembled the complete chloroplast genomes of nine Pimpinella species from China using data generated from next generation sequencing (NGS). The chloroplast (cp) DNA used were standard double-stranded molecules, ranging from 146,432 base pairs (bp) (P. valleculosa) to 165,666 bp (P. purpurea) in length. The circular DNA contained a large single-copy (LSC) region, small single-copy (SSC) region, and pair of inverted repeats (IRs). The cp DNA of the nine species contained 82-93 protein-coding genes, 36-37 transfer RNA (tRNA) genes, and eight ribosomal RNA (rRNA) genes, respectively. Four species (P. smithii, P. valleculosa, P. rhomboidea, and P. purpurea) exhibited striking distinctions in genome size, gene number, IR boundary, and sequence identity. We confirmed the non-monophyly of the Pimpinella species on the basis of the nine newly identified plastomes. The distant relationship between the above-mentioned four Pimpinella species and Pimpinelleae was indicated with high support values. Our study provides a foundation for future in-depth phylogenetic and taxonomic studies of genus Pimpinella.

Biomolecular Screening of Pimpinella anisum L. for Antioxidant and Anticholinesterase Activity in Mice Brain.

Hundreds of the plants have been explored and evaluated for antioxidant and anti-amnesic activities, so far. This study was designed to report the biomolecules of Pimpinella anisum L. for the said activities. The aqueous extract of dried P. anisum seeds was fractionated via column chromatography and the fractions so obtained were assessed for the inhibition of acetylcholinesterase (AChE) via in vitro analysis. The fraction which best inhibited AChE was so named as the P. anisum active fraction (P.aAF). The P.aAF was then chemically analyzed via GCMS, which indicated that oxadiazole compounds were present in it. The P.aAF was then administered to albino mice to conduct the in vivo (behavioral and biochemical) studies. The results of the behavioral studies indicated the significant (p < 0.001) increase in inflexion ratio, by the number of hole-pokings through holes and time spent in a dark area by P.aAF treated mice. Biochemical studies demonstrated that the oxadiazole present in P.aAF on one hand presented a noteworthy reduction in MDA and the AChE level and on the other hand promoted the levels of CAT, SOD and GSH in mice brain. The LD50 for P.aAF was calculated as 95 mg/Kg/p.o. The findings thus supported that the antioxidant and anticholinesterase activities of P. anisum are due to its oxadiazole compounds.

Emerging Biopharmaceuticals from Pimpinella Genus.

Evolved over eons to encode biological assays, plants-derived natural products are still the first dawn of drugs. Most researchers have focused on natural compounds derived from commonly used Pimpinella species, such as P. anisum, P. thellungiana, P. saxifrage, and P. brachycarpa, to investigate their antioxidant, antibacterial, and anti-inflammatory properties. Ethnopharmacological studies demonstrated that the genus Pimpinella has the homology characteristics of medicine and food and mainly in the therapy of gastrointestinal dysfunction, respiratory diseases, deworming, and diuresis. The natural product investigation of Pimpinella spp. revealed numerous natural products containing phenylpropanoids, terpenoids, flavonoids, coumarins, sterols, and organic acids. These natural products have the potential to provide future drugs against crucial diseases, such as cancer, hypertension, microbial and insectile infections, and severe inflammations. It is an upcoming field of research to probe a novel and pharmaceutically clinical value on compounds from the genus Pimpinella. In this review, we attempt to summarize the present knowledge on the traditional applications, phytochemistry, and pharmacology of more than twenty-five species of the genus Pimpinella.

FEMA GRAS assessment of natural flavor complexes: Allspice, anise, fennel-derived and related flavoring ingredients.

The FEMA Expert Panel program to re-evaluate the safety of natural flavor complexes (NFCs) used as flavoring ingredients in food has resulted in the publication of an updated constituent-based procedure as well as publications on the safety evaluation of many botanical-derived NFCs. This publication, ninth in the series and related to the ninth publication, describes the affirmation of the generally recognized as safe (GRAS) status for NFCs with propenylhydroxybenzene and allylalkoxybenzene constituents under their conditions of intended use as flavoring ingredients added to food. The Panel's procedure applies the threshold of toxicological concern (TTC) concept and evaluates relevant data on absorption, metabolism, genotoxic potential and toxicology for the NFCs themselves and their respective constituent congeneric groups. For NFCs containing allylalkoxybenzene constituent(s) with suspected genotoxic potential, the estimated intake of the individual constituent is compared to the TTC for compounds with structural alerts for genotoxicity and if exceeded, a margin of exposure is calculated using BMDL10 values derived from benchmark dose analyses using Bayesian model averaging, as presented in the tenth article of the series. Safety evaluations for NFCs derived from allspice, anise seed, star anise, sweet fennel seed and pimento leaves were conducted and their GRAS status was affirmed for use as flavoring ingredients. The scope of the safety evaluation contained herein does not include added use in dietary supplements or any products other than food.

The effect of Pimpinella Anisum herbal tea on human milk volume and weight gain in the preterm infant: a randomized controlled clinical trial.

BACKGROUND AND AIMS: Human milk supports pre-term infants to thrive. Yet human milk production can be inhibited when infants are born prematurely. Pimpinella Anisum has been evidenced to increase milk production and infant weight gain in previous animal studies. The present study aimed to determine the effect of Pimpinella Anisum herbal tea on human milk volume and preterm infant weight in human populations for the first time. METHODS: Human milk supports pre-term infants to thrive. Yet human milk production can be inhibited when infants are born prematurely. Pimpinella Anisum has been evidenced to increase milk production and infant weight gain in previous animal studies. The present study aimed to determine the effect of Pimpinella Anisum herbal tea on human milk volume and preterm infant weight in human populations for the first time. RESULTS: There was a statistically significant difference in terms of milk volume in the first, third, fourth, fifth, sixth and seventh days between the three groups of intervention, placebo, and control (p < 0.05). On the first day, the mean volume of pumped milk in the intervention group was significantly higher than the control group (p = 0.008). On the second day, there was no statistically significant difference between groups. On the third, fourth, fifth, sixth and seventh days, the mean volume of pumped milk in the intervention group was significantly higher than the placebo and control groups (p < 0.05). There was no statistically significant difference in terms of preterm infant weight on days 0, 3 and 7 between the three groups. CONCLUSION: The use of Pimpinella Anisum or 'Anise' tea can increase the volume of human milk and since no specific side effects have been reported in its use, it may be incorporated easily, cheaply, and effectively in practice where appropriate to the benefit of preterm infant nutrition worldwide.

A comparison of the performance of conventional and eco-friendly extraction methods in the evaluation of total phenolics, antioxidant activity, and chemical composition of anise.

In this work, the essential oil of Pimpinella anisum seeds was obtained by six different extraction methods. In the chemical composition analysis, 4, 6, 4, 1, 20, and 8 compounds were detected in the extracts obtained by Soxhlet, Ultrasonic-assisted (UAE), hydrodistillation using Clevenger apparatus (HDC), subcritical water extraction (SWE), supercritical carbon dioxide extraction (ScCO2) using three solvents (methanol (ScCO2-Met), ethanol (ScCO2-Et), and hexane (ScCO2-H)) and supercritical 1,1,1,2-tetrafluoroethane (ScR134a) methods, respectively. Also, the performances of the applied methods were compared by analysing the total phenolic content (TPC) and antioxidant activity of the extracts. Anethole was the main component of all extracts obtained by SWE (94.5%) and Soxhlet (94.5%) methods, respectively. Also, TPC values were the highest (508.5 mg GAE/100 g kb) in ScR134a extract and the lowest (27.77 mg GAE/100 g kb) in HDC extracts. The antioxidant capacity was found to be the highest in ScCO2-H (IC50 = 1.58 mg/mL) and the lowest in Soxhlet extracts (IC50 = 0.07 mg/mL). The results showed the great effectiveness of eco-friendly extraction SWE, ScCO2-Et, and ScR134a methods.

Effects of Heat Treatments on Various Characteristics of Ready-to-Eat Zucchini Purees Enriched with Anise or Fennel.

Galactagogue herbs, also known as natural lactation adjuvants, are frequently used to stimulate breast milk production. Due to their antioxidant activity and phenolic content, anise (Pimpinella anisum L.) and fennel (Foeniculum vulgare L.) were chosen to increase the added value of zucchini (Cucurbita pepo L.) purees. At the same time, this work aimed to determine the influence of heat treatment on various characteristics of the final product. The phytochemical content, color parameters, and rheological and textural parameters of zucchini purees enriched with herbal aqueous extracts were determined after processing and after one week of storage (4 °C). In the case of antioxidant activity, samples registered a variation between 6.62 ± 1.71 and 38.32 ± 3.85 µM Trolox/g DW for the samples processed by steam convection. The total difference color parameter (ΔE) increased seven times after one week of storage compared to samples at T0. Fennel and anise aqueous extracts helped improve the rheological behavior of zucchini samples both by steam and hot air convection. This study may serve as a springboard for future investigations and clinical trials into the scientific validity and safety of ready-to-eat foods with special destinations.

The possible protective role of pimpinella anisum oil versus selenium on aspartame induced changes in rat cerebellar cortex: histological, immunohistochemical and electron microscopic study.

Aspartame (ASP) is an artificial sweeter. Chronic use of ASP has a harmful effect on cerebellar cortex. Anisum oil and selenium (SE) are antioxidant substances. Therefore, the present study was performed to study the possible protective role of anisum oil versus selenium on aspartame-induced changes in rat cerebellar cortex. Rats were divided into four main groups. Group I (Control group). Group II received 250 mg/kg/day aspartame once daily for 2 months. Group III received 0.5 ml/kg/day anisum 2 h before aspartame administration. Group IV received 0.5 mg/kg/day selenium 2 h before aspartame administration. The administration of Asp for 2 months (group II) resulted in cerebellar histopathological changes in the form of deformed Purkinje and granule cells. Ultrastructurally, Purkinje cells had irregular nuclei, dilated cisternae of rough endoplasmic reticulum, dilated saccules of Golgi apparatus, mitochondria with destroyed cristae. In addition, granule cells appeared shrunken with irregular nuclei. Aspartame and anisum oil treated group (group III) showed partial improvement. Examination of ASP and SE treated group (group IV) showed that cerebellar cortex was nearly similar to control. In conclusion, Anisum oil and selenium could protect against ASP-induced cerebellar damage. The protective effect of selenium is better than anisum oil.

Qualitative Analysis and Quality Evaluation of Pimpinella thellungiana by Serum Pharmacochemistry, Network Pharmacology, and QAMS.

BACKGROUND: Pimpinella thellungiana H. Wolff (P. thellungiana) is widely used as a Chinese medicinal herb to treat coronary heart disease (CHD). However, the bioactive compounds of this herbal medicine have not been defined, and quality control is imperfect. OBJECTIVE: To develop methods for qualitative analysis and improved quality evaluation of P. thellungiana. METHOD: In this study, UHPLC-Q-Exactive Orbitrap MS, network pharmacology, and molecular docking approaches were applied to explore the quality markers of P. thellungiana. A quantitative analysis of multi-components via a single marker (QAMS) method was developed to simultaneously detect nine quality markers of P. thellungiana. RESULTS: Nine compounds were selected as quality markers for quality control of P. thellungiana: protocatechuic acid, neochlorogenic acid, chlorogenic acid, cryptochlorogenic acid, luteolin-7-O-glucuronide, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic acid, apigenin-7-O-glucuronide, and 4,5-dicaffeoylquinic acid. The established QAMS method was validated and applied in 10 batches of P. thellungiana samples. CONCLUSIONS: These findings facilitate effective quality evaluation of P. thellungiana and suggest this approach could be applied to evaluate the quality of other herbal medicines. HIGHLIGHTS: UHPLC-Q-Exactive Orbitrap MS was used to detect 36 compounds in P. thellungiana and 40 compounds in rat plasma after dosing with P. thellungiana. Quality markers were selected based on detection of compounds absorbed into rat plasma and network pharmacology analysis.

ANISE: an application to design mechanobiology simulations of planar epithelia.

SUMMARY: TiFoSi (Tissues Forces & Signaling) is an efficient computational tool for performing mechanobiology simulations of planar epithelia. A drawback of this tool is that it relies on an XML configuration file (input data) that can be cumbersome to set up and/or decode due to the endless possibilities of the software. Moreover, some modeling know-how is needed in order to provide equations that describe gene regulatory interactions. These factors limit the usability of this tool for users with a weak computational and/or mathematical background. Here, we introduce ANISE (grAphical coNfigurator of TiFoSi In Silico Experiments), a web-app that allows to easily setup the configuration of mechanobiology simulations using TiFoSi. The application covers all the configuration modules in TiFoSi comprehensively (from basic to advanced editing options) and uses a graphical approach (e.g. to build the modeling equations of gene regulatory networks). AVAILABILITY AND IMPLEMENTATION: http://github.com/lsym-uveg/anise (server: http://lsymserver.uv.es/lsym/ANISE).

In Silico Studies on Zinc Oxide Based Nanostructured Oil Carriers with Seed Extracts of Nigella sativa and Pimpinella anisum as Potential Inhibitors of 3CL Protease of SARS-CoV-2.

Coming into the second year of the pandemic, the acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants continue to be a serious health hazard globally. A surge in the omicron wave, despite the discovery of the vaccines, has shifted the attention of research towards the discovery and use of bioactive compounds, being potential inhibitors of the viral structural proteins. The present study aimed at the green synthesis of zinc oxide (ZnO) nanoparticles with seed extracts of Nigella sativa and Pimpinella anisum-loaded nanostructured oil carriers (NLC)-using a mixture of olive and black seed essential oils. The synthesized ZnO NLC were extensively characterized. In addition, the constituent compounds in ZnO NLC were investigated as a potential inhibitor for the SARS-CoV-2 main protease (3CLpro or Mpro) where 27 bioactive constituents, along with ZnO in the nanostructure, were subjected to molecular docking studies. The resultant high-score compounds were further validated by molecular dynamics simulation. The study optimized the compounds dithymoquinone, δ-hederin, oleuropein, and zinc oxide with high docking energy scores (ranging from -7.9 to -9.9 kcal/mol). The RMSD and RMSF data that ensued also mirrored these results for the stability of proteins and ligands. RMSD and RMSF data showed no conformational change in the protein during the MD simulation. Histograms of every simulation trajectory explained the ligand properties and ligand-protein contacts. Nevertheless, further experimental investigations and validation of the selected candidates are imperative to take forward the applicability of the nanostructure as a potent inhibitor of COVID-19 (Coronavirus Disease 2019) for clinical trials.