Combining chemical profiles and biological abilities of different extracts from Tanacetum nitens ( Boiss. & Noë) Grierson using network pharmacology.

Tanacetum nitens ( Boiss. & Noë)  Grierson is an aromatic perennial herb used in Turkish traditional medicine to treat headache, fever, and skin diseases. This study aimed to investigate the chemical composition, antioxidant, enzyme inhibition, and cytotoxic properties of T. nitens aerial parts. Organic solvent extracts were prepared by sequential maceration in hexane, dichloromethane, ethyl acetate, and methanol while aqueous extracts were obtained by maceration or infusion. Nuclear magnetic resonance (NMR) and LC-DAD-MS analysis allowed the identification and quantification of different phytoconstituents including parthenolide, tanacetol B, tatridin B, quinic acid derivatives, ß-sitosterol, and glycoside derivatives of quercetin and luteolin. The type and amount of these phytochemicals recovered by each solvent were variable and significant enough to impact the biological activities of the plant. Methanolic and aqueous extracts displayed the highest scavenging and ions-reducing properties while the dichloromethane and ethyl acetate extracts exerted the best total antioxidant activity and metal chelating power. Results of enzyme inhibition activity showed that the hexane, ethyl acetate, and dichloromethane extracts had comparable anti-acetylcholinesterase activity and the latter extract revealed the highest anti-butyrylcholinesterase activity. The best α-amylase and α-glucosidase inhibition activities were obtained from the hexane extract. The dichloromethane and ethyl acetate extracts exhibited the highest cytotoxic effect against the prostate carcinoma DU-145 cells. In conclusion, these findings indicated that T. nitens can be a promising source of biomolecules with potential therapeutic applications.

Assessing the Chemical Profile and Biological Potentials of Tamarix aphylla (L.) H.Karst. and Tamarix senegalensis DC. by In Vitro, In Silico, and Network Methodologies.

The present study aimed to investigate the chemical profile, antioxidant, and enzyme inhibition properties of extracts from fruits and aerial parts (leaves and twigs) of Tamarix aphylla and T. senegalensis. Hexane, dichloromethane, ethyl acetate (EtOAc), and methanol extracts were prepared sequentially by maceration. Results revealed that EtOAc extracts of T. senegalensis and T. aphylla fruits contained the highest total phenolic content (113.74 and 111.21 mg GAE/g) while that of T. senegalensis (38.47 mg RE/g) recorded the highest total flavonoids content. Among the quantified compounds; ellagic, gallic, 3-hydroxybenzoic, caffeic, syringic, p-coumaric acids, isorhamnetin, procyanidin B2, and kaempferol were the most abundant compounds in the two species. EtOAc extracts of the two organs of T. senegalensis in addition to MeOH extract of T. aphylla aerial parts displayed the highest chelating power (21.00-21.30 mg EDTAE/g, p > 0.05). The highest anti-AChE (3.11 mg GALAE/g) and anti-BChE (3.62 mg GALAE/g) activities were recorded from the hexane and EtOAc extracts of T. senegalensis aerial parts and fruits, respectively. EtOAc extracts of the fruits of the two species exerted the highest anti-tyrosinase (anti-Tyr) activity (99.44 and 98.65 mg KAE/g, p > 0.05). Also, the EtOAc extracts of the both organs of the two species exhibited highest anti-glucosidase activity (0.88-0.90 mmol ACAE/g, p > 0.05) while the best anti-α-amylase activity was recorded from the dichloromethane extract of T. senegalensis fruits (0.74 mmol ACAE/g). In this study, network pharmacology was employed to examine the connection between compounds from Tamarix and their potential effectiveness against Alzheimer's disease. The compounds demonstrated potential interactions with pivotal genes including APP, GSK3B, and CDK5, indicating a therapeutic potential. Molecular docking was carried out to understand the binding mode and interaction of the compounds with the target enzymes. Key interactions observed, such as H-bonds, promoted the binding, and weaker ones, such as van der Waals attractions, reinforced it. These findings suggest that these two Tamarix species possess bioactive properties with health-promoting effects.

Chemical characterization of three different extracts obtained from Chelidonium majus L. (Greater celandine) with insights into their in vitro, in silico and network pharmacological properties.

Plant species C. majus, which is a very rich source of secondary metabolites, was used to obtain extracts, using a conventional extraction technique. For the extraction of bioactive molecules, three solvents were used: ethyl acetate, methanol and water, which differ from each other based on their polarity. The obtained extracts were examined in terms of chemical composition, antioxidant, enzyme inhibitory activity, and cytotoxic effects. The research results indicate that methanol was a better and more efficient extractant in the process of isolating bioactive compounds than ethyl acetate and water. The chemical composition of this solvent, i.e. its polarity, contributed the most to the extraction of alkaloids and flavonoids. The high content of total phenolic compounds in the methanol extract, as well as individual alkaloids, caused a very strong antioxidant activity, as well as a strong inhibitory power when it comes to inhibiting the excessive activity of cholinesterase and tyrosinase. Methanol and ethyl acetate extracts achieved very good cytotoxic activity against cancerous cells HGC-27 and HT-29 and did not exert a toxic effect on non-cancerous cell lines (HEK293). Extracts of plant species C. majus, especially methanol extract could be characterized as a very good starting plant material for the formulation of products intended for various branches of the food and pharmaceutical industry.

UHPLC-ESI-QTOF-MS metabolite profiles of different extracts from Pelargonium endlicherianum parts and their biological properties based on network pharmacological approaches.

In the present study, we aimed to investigate the chemical profiles and biological activities of different extracts (ethyl acetate, dichloromethane, ethanol, and water) of Pelargonium endlicherianum parts (aerial parts and roots). Free radical scavenging, reducing power, phosphomolybdenum, and metal chelating were assayed for antioxidant properties. To detect enzyme inhibitory properties, cholinesterase, amylase, glucosidase, and tyrosinase were chosen as target enzymes. The ethanol extract of the aerial parts contained higher amounts of total bioactive compounds (120.53 mg GAE/g-24.46 mg RE/g). The ethanol and water extracts of these parts were tentatively characterized by UHPLC-ESI-QTOF-MS and 95 compounds were annotated. In addition, the highest acetylcholiesterase (3.74 mg GALAE/g) and butyrylcholinesterase (3.92 mg GALAE/g) abilities were observed by the ethanol extract of roots. The water extract from aerial parts exhibited the most pronounced inhibitory effects on multiple cancer cell lines, especially A549 (IC50: 23.2 µg/mL) and HT-29 (IC50: 27.43 µg/mL) cells. Using network pharmacology, P. endlicherianum compounds were studied against cancer, revealing well-connected targets such as epidermal growth factor receptor (EGFR), phosphoinositide-3-kinase (PI3K), AKT, receptor tyrosine-protein kinase erbB-2, and growth factor receptor bound protein 2 (GRB2) with significant impact on cancer-related pathways. The results could open a new path from natural treasure to functional applications with P. endlicherianum and highlight a new study on other uninvestigated Pelargonium species.

Chemical exploration of different extracts from Phytolacca americana leaves and their potential utilization for global health problems: in silico and network pharmacology validation.

Phytolacca americana L. is of great interest as a traditional additive in various folk remedies in several countries, including Turkey. We aimed to determine the chemical profile (assisted by high-Performance liquid chromatography-electrospray ionization-tandem mass apectrometry (HPLC-ESI-MS/MS) experiments of three extracts obtained by different polarity solvents viz. ethyl acetate (to extract semipolar compounds), methanol and water (to extract highly polar metabolites) from P. americana leaves. Their anti-diabetic effects were investigated in vitro by assessing their inhibition toα-amylase and α-glucosidase. Assessment of the neuroprotective potential of the three extracts was carried out against acetyl-(AChE) and butyryl-(BChE) cholinesterase enzymes. HPLC-ESI-MS/MS experiments showed a total of 17 chromatographic peaks primarily classified to six flavonoids, two saponins, and six fatty acids. Antioxidant assays revealed remarkable activity for the ethyl acetate and methanol extracts. The BChE inhibition was considerably more significant (4.08 mg galantamine equivalent (GALAE)/g) for the ethyl acetate extract, whereas the methanol extract had good inhibitory efficacy for AChE (2.05 mg GALAE/g). Through network pharmacology, the compounds' mechanism of action of targeted key gene in their associated diseases were identified. The hubb gene signal transducer and activator of transcription 3 (STAT3) and tumour necrosis factor (TNFα) where the P. americana compound's site of action in inflammation bowel disease. The results offer possibilities for the prospective application of P. americana in metabolic regulation, blood glucose control, and as a source of bioactive compounds with cholinesterase enzyme inhibitory characteristics which could be of relevance in the cosmetic or pharmaceutical industry for combating melanogenesis.Communicated by Ramaswamy H. Sarma.

Appraisals on the chemical characterization and biological potentials of Ranunculus constantinopolitanus extracts using chromatographic, computational, and molecular network approaches.

In this context, phytochemicals were extracted from Ranunculus constantinopolitanus using ethyl acetate (EA), ethanol, ethanol/water (70%), and water solvent. The analysis encompassed quantification of total phenolic and flavonoid content using spectrophotometric assays, chemical profiling via high performance liquid chromatography-mass spectrometry/mass spectrometry (HPLC-MS/MS) for the extracts, and assessment of antioxidant activity via 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS), Cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant power (FRAP), metal chelating (MCA), and phosphomolybdenum (PBD) assays. Moreover, antimicrobial activity was assessed against four different bacterial strains, as well as various yeasts. Enzyme inhibitory activities were evaluated against five types of enzymes. Additionally, the extracts were examined for their anticancer and protective effects on several cancer cell lines and the human normal cell line. All of the extracts exhibited significant levels of ferulic acid, kaempferol, and caffeic acid. All tested extracts demonstrated antimicrobial activity, with Escherichia coli and Pseudomonas aeruginosa being most sensitive to EA and ethanol extracts. Molecular docking studies revealed that kaempferol-3-O-glucoside strong interactions with AChE, BChE and tyrosinase. In addition, network pharmacology showed an association between gastric cancer and kaempferol-3-O-glucoside. Based on the results, R. constantinopolitanus can be a potential reservoir of bioactive compounds for future bioproduct innovation and pharmaceutical industries.

Evaluation of beeswax coated coconut shells for packaging of set-type dahi: an Indian fermented product.

An attempt was made to develop coconut shell-based eco-friendly packaging material for the packaging of set-type dahi. Beeswax was used to improve the moisture barrier properties of coconut shell (CS). UV treatment for 60 min showed complete disinfection of the coconut shell surface. The top open side of the coconut shell was sealed with aluminium foil using pectin solution as adhesive. Set-type dahi was prepared and packaged in beeswax coated CS (BCCS) and evaluated for physico-chemical, textural, sensorial and microbiological quality changes for a period of 21 days at 6 ± 1 °C. The rate of increase in acidity was found slower in BCCS as compared to dahi packaged in polypropylene cups (control). There was no whey separation, consequently water-holding capacity and firmness of product were better in dahi packaged in BCCS. The sensorial analysis revealed better body and texture properties for dahi packaged in BCCS. However, the flavour score of dahi packaged in BCCS decreased comparatively after 12 days due to the absorption of coconut flavor by the product. These findings demonstrated the potential of coconut shell based eco-friendly packaging material for packaging set-type dahi and thereby aim to reduce the use of non-biodegradable plastics.

A Novel Framework for Ab Initio Coarse Protein Structure Prediction.

Hydrophobic-Polar model is a simplified representation of Protein Structure Prediction (PSP) problem. However, even with the HP model, the PSP problem remains NP-complete. This work proposes a systematic and problem specific design for operators of the evolutionary program which hybrids with local search hill climbing, to efficiently explore the search space of PSP and thereby obtain an optimum conformation. The proposed algorithm achieves this by incorporating the following novel features: (i) new initialization method which generates only valid individuals with (rather than random) better fitness values; (ii) use of probability-based selection operators that limit the local convergence; (iii) use of secondary structure based mutation operator that makes the structure more closely to the laboratory determined structure; and (iv) incorporating all the above-mentioned features developed a complete two-tier framework. The developed framework builds the protein conformation on the square and triangular lattice. The test has been performed using benchmark sequences, and a comparative evaluation is done with various state-of-the-art algorithms. Moreover, in addition to hypothetical test sequences, we have tested protein sequences deposited in protein database repository. It has been observed that the proposed framework has shown superior performance regarding accuracy (fitness value) and speed (number of generations needed to attain the final conformation). The concepts used to enhance the performance are generic and can be used with any other population-based search algorithm such as genetic algorithm, ant colony optimization, and immune algorithm.

Investigation on the emission quality, performance and combustion characteristics of the compression ignition engine fueled with environmental friendly corn oil methyl ester - Diesel blends.

This paper deals with emission quality of diesel engine based on eco toxicological studies with different methods of environmental standard toxicity tests satisfy the Bharath and European emission norms. Based on the emission norms, Corn Oil Methyl Ester (COME) with diesel is tested in a compression ignition engine and the performance and combustion characteristics are discussed. The corn oil was esterified and the property of corn oil methyl ester was within the limits specified in ASTM D 6751-03. The COME was blended together with diesel in different proportion percentages along with B20, B40, B60, B80, and B100. The emission and performance tests for various blends of COME was carried out using single cylinder, four stroke diesel engine, and compared with the performance obtained with 100% diesel (D100). The results give clear information that COME has low exhaust emissions and increase in performance compared to D100 without any modifications. It gives better performance, which is nearer to the obtained results of D100. Specific Fuel Consumption (SFC) of B100 at the full load condition is found to be 4% lower than that of (D100). The maximum Brake Thermal Efficiency (BTE) of B100 is found to be 8.5% higher than that of the D100 at full load. Also, the maximum BTE of part load for different blends is varied from 5.9% to 7.45% which is higher than D100. The exhaust gas emissions like Carbon Monoxide (CO), Carbon Dioxide (CO2), Hydro Carbon (HC) and Nitrogen Oxide (NOx) are found to be 2.3 to 18.8% lower compared to D100 for part as well as full load. The heat release rate of biodiesel and it blends are found to 16% to 35% lower as compared to D100 for part load, where as for full load it is 21% lower than D100. The results showed that the test of emissions norms are well within the limits of Bharath VI and European VI and it leads to less pollution, less effect on green eco system and potential substitute to fossil fuels.

Fatty acid profile of unconventional oilseeds.

The continued increase in human population has resulted in the rise in the demand as well as the price of edible oils, leading to the search for alternative unconventional sources of oils, particularly in the developing countries. There are hundreds of un- or underexplored plant seeds rich in oil suitable for edible or industrial purposes. Many of them are rich in polyunsaturated essential fatty acids, which establish their utility as "healthy oils." Some agrowaste products such as rice bran have gained importance as a potential source of edible oil. Genetic modification has paved the way for increasing the oil yields and improving the fatty acid profiles of traditional as well as unconventional oilseeds. Single cell oils are also novel sources of edible oil. Some of these unconventional oils may have excellent potential for medicinal and therapeutic uses, even if their low oil contents do not promote commercial production as edible oils.