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  1. Basar N, Talukdar AD, Nahar L, Stafford A, Kushiev H, Kan A, et al.
    Phytochem Anal, 2014 Sep-Oct;25(5):399-404.
    PMID: 24585378 DOI: 10.1002/pca.2507
    Glycyrrhiza glabra L. (Fabaceae), commonly known as 'liquorice', is one of the most popular ingredients in several traditional herbal medicinal preparations, and glycyrrhizin is the major glycoside present in this plant. The content of glycyrrhizin may vary among G. glabra samples collected from various geographical origins, which may affect the therapeutic efficacy. Thus, quantification of glycyrrhizin in G. glabra samples is important.
  2. Tan PJ, Appleton DR, Mustafa MR, Lee HB
    Phytochem Anal, 2012 Jan-Feb;23(1):52-9.
    PMID: 21692117 DOI: 10.1002/pca.1324
    Photodynamic therapy is a treatment modality that involves site-directed generation of cytotoxic reactive oxygen species by light-activated photosensitisers.
  3. Hooi Poay T, Sui Kiong L, Cheng Hock C
    Phytochem Anal, 2011 Nov-Dec;22(6):516-25.
    PMID: 21495106 DOI: 10.1002/pca.1312
    Phyllagathis rotundifolia (Jack) Bl. (Melastomataceae) is a creeping herb found in Peninsular Malaysia and Sumatra. Traditionally, a decoction of the leaves is used in the treatment of malaria, fever and stomach ache.
  4. Rohman A, Man YB, Riyanto S
    Phytochem Anal, 2011 Sep-Oct;22(5):462-7.
    PMID: 22033916 DOI: 10.1002/pca.1304
    Red fruit (Pandanus conoideus Lam) is endemic plant of Papua, Indonesia and Papua New Guinea. The price of its oil (red fruit oil, RFO) is 10-15 times higher than that of common vegetable oils; consequently, RFO is subjected to adulteration with lower price oils. Among common vegetable oils, canola oil (CaO) and rice bran oil (RBO) have similar fatty acid profiles to RFO as indicated by the score plot of principal component analysis; therefore, CaO and RBO are potential adulterants in RFO.
  5. Mirhosseini H, Tan CP, Yusof S, Hamid NS
    Phytochem Anal, 2008 Sep-Oct;19(5):429-37.
    PMID: 18435528 DOI: 10.1002/pca.1068
    Solid-phase microextraction (SPME) coupled to gas chromatography has been applied for the headspace analysis (HS) of 12 target flavour compounds in a model orange beverage emulsion. The main volatile flavour compounds studied were: acetaldehyde, ethyl acetate, alpha-pinene, ethyl butyrate, beta-pinene, myrcene, limonene, gamma-terpinene, octanal, decanal, linalool and citral (neral plus geranial). After screening the fibre type, the effect of other HS-SPME variables such as adsorption temperature (25-55 degrees C), extraction time (10-40 min), sample concentration (1-100% w/w), sample amount (5-10 g) and salt amount (0-30% w/w) were determined using a two-level fractional factorial design (2(5-2)) that was expanded further to a central composite design. It was found that an extraction process using a carboxen-polydimethylsiloxane fibre coating at 15 masculineC for 50 min with 5 g of diluted emulsion 1% (w/w) and 30% (w/w) of sodium chloride under stirring mode resulted in the highest HS extraction efficiency. For all volatile flavour compounds, the linearity values were accurate in the concentration ranges studied (r(2) > 0.97). Average recoveries that ranged from 90.3 to 124.8% showed a good accuracy for the optimised method. The relative standard deviation for six replicates of all volatile flavour compounds was found to be less than 15%. For all volatile flavour compounds, the limit of detection ranged from 0.20 to 1.69 mg/L.
  6. Mirghani ME, Che Man YB, Jinap S, Baharin BS, Bakar J
    Phytochem Anal, 2002 Jul-Aug;13(4):195-201.
    PMID: 12184171
    A simple and rapid Fourier transform infrared (FTIR) spectroscopic method has been developed for the quantitative determination of malondialdehyde as secondary oxidation product in a palm olein system. The FTIR method was based on a sodium chloride transmission cell and utilised a partial least square statistical approach to derive a calibration model. The frequency region combinations that gave good calibration were 2900-2800, and 1800-1600 cm-1. The precision and accuracy, in the range 0-60 mumol malondialdehyde/kg oil, were comparable to those of the modified distillation method with a coefficient of determination (r2) of 0.9891 and standard error of calibration of 1.49. The calibration was cross-validated and produced an r2 of 0.9786 and standard error of prediction of 2.136. The results showed that the FTIR method is versatile, efficient and accurate, and suitable for routine quality control analysis with the result obtainable in about 2 min from a sample of less than 2 mL.
  7. Che Man YB, Tan CP
    Phytochem Anal, 2002 May-Jun;13(3):142-51.
    PMID: 12099104
    The effects of scanning rates (1, 5, 10 and 20 degrees C/min) on the DSC cooling profiles of 11 vegetable oils have been determined in order to monitor peak transition temperatures, onset temperatures and crystallisation enthalpies. Triacylglycerol (TAG) profiles and iodine value analyses were used to complement the DSC data. The melted samples exhibited complicated crystallising exotherms. As the cooling rate increased, the crystallisation temperature decreased and the breadth of the crystallisation exotherm on cooling from the melt increased. In addition, the intensity of the exothermic peak increased somewhat when the cooling rate was increased. At slow cooling rates, TAG had more time to interact. It is conceivable that, at a low cooling rate (1 degree C/min), a prominent exotherm would be observed on crystallisation of vegetable oils and fats. The occurrence of one exotherm upon cooling indicated the co-crystallisation of the TAG upon slow cooling. On the basis of the corollary results obtained, vegetable oils may be differentiated by their onset temperature (Ton) values in the DSC cooling curves. Generally, there was a shift of Ton toward lower values with increasing cooling rates.
  8. Tan CP, Man YC
    Phytochem Anal, 2002 May-Jun;13(3):129-41.
    PMID: 12099103
    The melting curves of 11 vegetable oils have been characterised. Vegetable oil samples that were cooled at a constant rate (5 degrees C/min) from the melt showed between one and seven melting endotherms upon heating at four different heating rates (1, 5, 10 and 20 degrees C/min) in a differential scanning calorimeter (DSC). Triacylglycerol (TAG) profiles and iodine value analyses were used to complement the DSC data. Generally, the melting transition temperature shifted to higher values with increased rates of heating. The breadth of the melting endotherm and the area under the melting peak also increased with increasing heating rate. Although the number of endothermic peaks was dependent on heating rate, the melting curves of the oil samples were not straightforward in that there was no correlation between the number of endothermic peaks and heating rates. Multiple melting behaviour in DSC experiments with different heating rates could be explained by: (1) the melting of TAG populations with different melting points; and (2) TAG crystal reorganisation effects. On the basis of the corollary results obtained, vegetable oils and fats may be distinguished from their offset-temperature (Toff) values in the DSC melting curves. The results showed that Toff values of all oil samples were significantly (p < 0.01) different in the melting curves scanned at four different scanning rates. These calorimetric results indicate that DSC is a valuable technique for studying vegetable oils.
  9. Hong X, Mat Isa N, Fakurazi S, Safinar Ismail I
    Phytochem Anal, 2020 Jan;31(1):15-27.
    PMID: 31243835 DOI: 10.1002/pca.2861
    INTRODUCTION: Scurrula ferruginea (Jack) Danser is a hemi-parasitic shrub that is widely used as a traditional herbal medicine.

    OBJECTIVES: To elucidate the anti-inflammatory activity of S. ferruginea parasitising on three different hosts of Vitex negundo L., Micromelum minutum (G. Forst.) Wight & Arn. and Tecoma stans (L.) Juss ex HBK., as well as, to determine the metabolite differences related to their anti-inflammatory properties.

    MATERIALS AND METHODS: Two plant parts of S. ferruginea, stems and leaves, were extracted in water. The freeze-dried stem of S. ferruginea grown on T. stans was liquid-liquid partitioned into several solvents. Their potential anti-inflammatory activity was assessed via inhibition of nitric oxide (NO) production in lipopolysaccharide (LPS) and interferon-γ (IFN-γ)-induced RAW 264.7 macrophage cells. The metabolite variation was examined using proton nuclear magnetic resonance (1 H-NMR) combined with multivariate data analysis (MVDA).

    RESULTS: Scurrula ferruginea stems parasitising on T. stans and V. negundo which were freeze dried exhibited higher anti-inflammatory activity with IC50 values of 114.47 ± 2.96 and 118.87 ± 2.31 μg/mL, respectively. The mid-polar ethyl acetate fraction of S. ferruginea hosted on T. stans displayed the highest NO inhibition with 84.80 ± 0.45% at 200 μg/mL. Principal component analysis (PCA) indicated notable and clear discriminations among the different plant parts and host plants based on the identified metabolites. Furthermore, partial least squares (PLS) regression model suggested the anti-inflammatory bioactivity might be associated with the presence of choline, isoleucine, catechin, leucine and chlorogenic acid.

    CONCLUSION: This study suggests S. ferruginea could serve as a potential anti-inflammatory agent, highlighting the importance of T. stans as the host plant.

  10. Abdul Majid N, Abdul Hamid A, Salleh SZ, Saari N, Abas F, Pak Dek MS, et al.
    Phytochem Anal, 2020 Mar;31(2):191-203.
    PMID: 31381209 DOI: 10.1002/pca.2880
    INTRODUCTION: Natural products are obtaining much acceptance as ergogenic aid, not only among athletes but also among the general population including people with excess body fat. Under normal circumstances, an obese person will have the desire and ability to exercise reduced; mainly because they are easily fatigued. Thus, they need to boost their energy production so that they can be more active and healthier.

    OBJECTIVE: In this present work, Morinda citrifolia L. leaf extract (MLE) which is believed to possess ergogenic property, was evaluated on its effect on an obese animal model using 1 H-NMR based metabolomics.

    MATERIAL AND METHODS: Rats were fed with high fat diet (HFD) for 12 weeks for obese development. Once this was achieved, all the rats underwent endurance exercise (forced swimming test) every 2 weeks for 8 weeks together with treatment. The time to exhaustion was recorded for each rat. Three different dosages of MLE: 50 mg/kg, 100 mg/kg and 200 mg/kg of body weight were used together with two positive controls: 5 mg/kg caffeine and 100 mg/kg green tea. Blood was collected before and after treatments for metabolomics study.

    RESULTS: Findings showed that feeding the rats at a dose of 200 mg/kg body weight MLE significantly prolonged the exhaustive swimming time of the rats, and altered the metabolites present in their serum. Discriminating metabolites involved were the product of various metabolic pathways, including carbohydrate, lipids metabolism and energy metabolism. Treatment with 200 mg/kg body weight MLE resulted in significant improvement in the metabolic perturbations where the proximity of the obese exercised treated group to that of normal exercised group in the partial least squares discriminant analysis score plot was observed.

    CONCLUSION: The present work demonstrated ergogenic property of MLE based on the improved metabolic perturbation in exercised obese rats.

  11. Zolkeflee NKZ, Isamail NA, Maulidiani M, Abdul Hamid NA, Ramli NS, Azlan A, et al.
    Phytochem Anal, 2021 Jan;32(1):69-83.
    PMID: 31953888 DOI: 10.1002/pca.2917
    INTRODUCTION: Muntingia calabura from the Muntingiaceae family has been documented for several medicinal uses. The combinations of drying treatment and extracting solvents for a plant species need to be determined and optimised to ensure that the extracts contain adequate amounts of the bioactive metabolites.

    OBJECTIVE: Evaluate the metabolite variations and antioxidant activity among M. calabura leaves subjected to different drying methods and extracted with different ethanol ratios using proton nuclear magnetic resonance (1 H-NMR)-based metabolomics. Methodology The antioxidant activity of M. calabura leaves dried with three different drying methods and extracted with three different ethanol ratios was determined by using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and nitric oxide (NO) scavenging assays. The metabolites variation among the extracts and correlation with antioxidant activity were analysed by 1 H-NMR-based metabolomics.

    RESULTS: Muntingia calabura leaves extracted with 50% and 100% ethanol from air-drying and freeze-drying methods had the highest total phenolic content and the lowest IC50 value for the DPPH scavenging activity. Meanwhile, oven-dried leaves extracted with 100% ethanol had the lowest IC50 value for the NO scavenging activity. A total of 43 metabolites, including sugars, organic acids, amino acids, phytosterols, phenolics and terpene glycoside were tentatively identified. A noticeable discrimination was observed in the different ethanol ratios by the principal component analysis. The partial least-squares analysis suggested that 32 compounds out of 43 compounds identified were the contributors to the bioactivities.

    CONCLUSION: The results established set the preliminary steps towards developing this plant into a high value product for phytomedicinal preparations.

  12. Wong PL, Ramli NS, Tan CP, Azlan A, Abas F
    Phytochem Anal, 2021 Sep;32(5):685-697.
    PMID: 33295100 DOI: 10.1002/pca.3015
    INTRODUCTION: Ardisia elliptica Thunb. (Primulaceae) is a medicinal herb that is traditionally used for the treatment of fever, diarrhoea, measles and herpes. However, there is limited information regarding the correlation of its phytoconstituents with the bioactivity. Optimisation of solvent extraction is vital for maximising retention of bioactive molecules.

    OBJECTIVE: This study investigated the metabolite variations in A. elliptica leaves and the correlation with antioxidant activities.

    METHODOLOGY: Total phenolic content (TPC), 2,2-diphenyl-1-picrylhydrazyl (DPPH) and nitric oxide (NO) radicals scavenging assays were performed on A. elliptica leaves extracted with four different ethanol ratios (0%, 50%, 70% and absolute ethanol). The correlation of metabolites with antioxidant activities was evaluated using a nuclear magnetic resonance (NMR)-based metabolomics approach.

    RESULTS: The results showed that the 50% and 70% ethanolic extracts retained the highest TPC, and the 70% ethanolic extract was the most active, exhibiting half maximal inhibitory concentration (IC50 ) values of 10.18 ± 0.83 and 43.05 ± 1.69 μg/mL, respectively, in both radical scavenging assays. A total of 46 metabolites were tentatively identified, including flavonoids, benzoquinones, triterpenes and phenolic derivatives. The 50% and 70% ethanolic extracts showed similarities in metabolites content and were well discriminated from water and absolute ethanol extracts in a principal component analysis (PCA) model. Moreover, 31 metabolites were found to contribute significantly to the differentiation and antioxidant activity.

    CONCLUSION: This study provides information on bioactive compounds in A. elliptica leaves, which is promising as a functional ingredient for food production or for the development of phytomedicinal products.

  13. Olalere OA, Gan CY, Akintomiwa OE, Adeyi O, Adeyi A
    Phytochem Anal, 2021 Sep;32(5):850-858.
    PMID: 33583076 DOI: 10.1002/pca.3030
    INTRODUCTION: The quality characteristics and stability of phenolic by-products from Cola nitida wastes are critical factors for drug formulation and food nutraceutical applications.

    OBJECTIVES: In this study, the effect of electromagnetic-based microwave-reflux extraction on the total phenolic content, antioxidant capacity, morphological characteristics, physisorption and chromatographic phenolic profiles were successfully investigated. These physicochemical analyses are often employed in the standardisation of dried herbal and food nutraceutical products.

    MATERIAL AND METHODS: In this study, the electromagnetic-based extraction process was optimised using the Box-Behnken design. The oleoresin bio-products were subsequently characterised to determine the total phenolic content, morphological and microstructural degradation. These analyses were conducted to elucidate the effect of the microwave heating on the C. nitida pod powder.

    RESULTS: From the predicted response, the optimal percentage yield was achieved at 26.20% under 5.39 min of irradiation time, 440 W microwave power and oven temperature of 55°C. Moreover, the rapid estimation of the phenolic content and antioxidant capacity were recorded at 124.84 ± 0.064 mg gallic acid equivalent (GAE)/g dry weight (d.w.) and 6.93 ± 0.34 μg/mL, respectively. The physicochemical characterisation results from the Fourier-transform infrared spectroscopy, field emission scanning electron microscopy and physisorption analyses showed remarkable changes in the micro-surface area (13.66%) characteristics.

    CONCLUSION: The recorded optimal conditions established a basis for future scale-up of microwave extraction parameters with a potential for maximum yield. The physiochemical characterisation revealed the functional characteristics of C. nitida and their tolerance to microwave heating.

  14. Lee SY, Shaari K
    Phytochem Anal, 2021 Sep 07.
    PMID: 34490671 DOI: 10.1002/pca.3084
    INTRODUCTION: Stevia is known for its sweet taste, attributed to the presence of steviol glycosides. Although reports on the dynamic changes of steviol glycosides during development of stevia are available, the data are mainly focused on stevioside and rebaudioside A. Information concerning the comprehensive metabolite profile of stevia in relation to different developmental stages is still lacking.

    OBJECTIVE: This study investigated the metabolite changes along the developmental stages of a local stevia cultivar.

    METHODOLOGY: Stevia leaves were harvested at 4 different developmental stages (early vegetative, late vegetative, budding, and flowering). Samples were then subjected to LC-MS metabolomics analysis to determine the metabolite variations.

    RESULTS: A total of 55 metabolites, comprising phenolic acids, flavonoids, and terpenoids were identified by MS/MS analysis of the stevia leaf extracts, revealing a metabolite profile which was comparatively similar with those of cultivars grown in other countries. PLS-DA differentiated the early vegetative stage stevia leaf samples from those of the later stages by higher content of phenolic acids. The leaf metabolomes of the later 3 stages (late vegetative, budding, and flowering) were collectively richer in flavonoids. Meanwhile, the content of steviol glycosides is highest during the late vegetative and budding stages.

    CONCLUSION: The present study provided, for the first time, a general overview of the metabolite variations with regard to the different developmental stages of stevia. The information may facilitate decision making of suitable harvesting times for higher yields of steviol glycosides or a more balanced metabolite profile in terms of pharmacologically useful metabolites.

  15. Basar N, Nahar L, Oridupa OA, Ritchie KJ, Talukdar AD, Stafford A, et al.
    Phytochem Anal, 2016 Sep;27(5):233-8.
    PMID: 27527356 DOI: 10.1002/pca.2616
    INTRODUCTION: Nuclear factor (erythroid-derived 2)-like factor 2 (Nrf2) is a transcription factor that regulates expression of many detoxification enzymes. Nrf2-antioxidant responsive element (Nrf2-ARE) signalling pathway can be a target for cancer chemoprevention. Glycyrrhiza glabra, common name, 'liquorice', is used as a sweetening and flavouring agent, and traditionally, to treat various ailments, and implicated to chemoprevention. However, its chemopreventive property has not yet been scientifically substantiated.

    OBJECTIVE: To assess the ability of liquorice root samples to induce Nrf2 activation correlating to their potential chemopreventive property.

    METHODS: The ability of nine methanolic extracts of liquorice root samples, collected from various geographical origins, to induce Nrf2 activation was determined by the luciferase reporter assay using the ARE-reporter cell line, AREc32. The antioxidant properties were determined by the 2,2-diphenyl-1-picryhydrazyl (DPPH) and the ferric-reducing antioxidant power (FRAP) assays.

    RESULTS: All extracts exhibited free-radical-scavenging property (RC50  = 136.39-635.66 µg/mL). The reducing capacity of ferrous ion was 214.46-465.59 μM Fe(II)/g. Nrf2 activation indicated that all extracts induced expression of ARE-driven luciferase activity with a maximum induction of 2.3 fold relative to control. These activities varied for samples from one geographical location to another.

    CONCLUSIONS: The present findings add to the existing knowledge of cancer chemoprevention by plant-derived extracts or purified phytochemicals, particularly the potential use of liquorice for this purpose. Copyright © 2016 John Wiley & Sons, Ltd.

  16. Jibril S, Basar N, Sirat HM, Wahab RA, Mahat NA, Nahar L, et al.
    Phytochem Anal, 2019 Jan;30(1):101-109.
    PMID: 30288828 DOI: 10.1002/pca.2795
    INTRODUCTION: Cassia singueana Del. (Fabaceae) is a rare medicinal plant used in the traditional medicine preparations to treat various ailments. The root of C. singueana is a rich source of anthraquinones that possess anticancer, antibacterial and antifungal properties.

    OBJECTIVE: The objective of this study was to develop an ultrasound-assisted extraction (UAE) method for achieving a high extraction yield of anthraquinones using the response surface methodology (RSM), Box-Behnken design (BBD), and a recycling preparative high-performance liquid chromatography (HPLC) protocol for isolation of anthraquinones from C. singueana.

    METHODOLOGY: Optimisation of UAE was performed using the Box-Behnken experimental design. Recycling preparative HPLC was employed to isolate anthraquinones from the root extract of C. singueana.

    RESULTS: The BBD was well-described by a quadratic polynomial model (R2  = 0.9751). The predicted optimal UAE conditions for a high extraction yield were obtained at: extraction time 25.00 min, temperature 50°C and solvent-sample ratio of 10 mL/g. Under the predicted conditions, the experimental value (1.65 ± 0.07%) closely agreed to the predicted yield (1.64%). The obtained crude extract of C. singueana root was subsequently purified to afford eight anthraquinones.

    CONCLUSION: The extraction protocol described here is suitable for large-scale extraction of anthraquinones from plant extracts.

  17. Khoo LW, Kow ASF, Maulidiani M, Ang MY, Chew WY, Lee MT, et al.
    Phytochem Anal, 2019 Jan;30(1):46-61.
    PMID: 30183131 DOI: 10.1002/pca.2789
    INTRODUCTION: Clinacanthus nutans, a small shrub that is native to Southeast Asia, is commonly used in traditional herbal medicine and as a food source. Its anti-inflammation properties is influenced by the metabolites composition, which can be determined by different binary extraction solvent ratio and extraction methods used during plant post-harvesting stage.

    OBJECTIVE: Evaluate the relationship between the chemical composition of C. nutans and its anti-inflammatory properties using nuclear magnetic resonance (NMR) metabolomics approach.

    METHODOLOGY: The anti-inflammatory effect of C. nutans air-dried leaves extracted using five different binary extraction solvent ratio and two extraction methods was determined based on their nitric oxide (NO) inhibition effect in lipopolysaccharide-interferon-gamma (LPS-IFN-γ) activated RAW 264.7 macrophages. The relationship between extract bioactivity and metabolite profiles and quantifications were established using 1 H-NMR metabolomics and liquid chromatography-tandem mass spectrometry (LC-MS/MS). The possible metabolite biosynthesis pathway was constructed to further strengthen the findings.

    RESULTS: Water and sonication prepared air-dried leaves possessed the highest NO inhibition activity (IC50  = 190.43 ± 12.26 μg/mL, P 

  18. Loh KE, Chin YS, Safinar Ismail I, Tan HY
    Phytochem Anal, 2022 Jan;33(1):12-22.
    PMID: 34000756 DOI: 10.1002/pca.3057
    INTRODUCTION: Hyperuricemia is the key risk factor for gout, in which the elevated uric acid is attributed to the oxidation of hypoxanthine and xanthine to uric acid by xanthine oxidase (XO). Adverse effects of the current treatments lead to an urgent need for safer and more effective alternative from natural resources.

    OBJECTIVE: To compare the metabolite profile of Chrysanthemum morifolium flower fraction with that of its detannified fraction in relation to XO inhibitory activity using a rapid and effective metabolomics approach.

    METHODS: Proton nuclear magnetic resonance (1 H-NMR)-based metabolomics approach coupled with multivariate data analysis was utilised to characterise the XO inhibitors related to the antioxidant properties, total phenolic, and total flavonoid contents of the C. morifolium dried flowers.

    RESULTS: The highest XO inhibitory activity, 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical scavenging activity, total phenolic and flavonoid content with strong positive correlation between them were observed in the ethyl acetate (EtOAc) fraction. Detannified EtOAc showed higher XO inhibitory activity than non-detannified EtOAc fraction. A total of 17 metabolites were tentatively identified, of which three namely kaempferol, 4-hydroxybenzoic acid and apigenin, could be suggested to be responsible for the strong XO inhibitory activity. Additive interaction between 4-hydroxybenzoic acid and apigenin (or kaempferol) in XO inhibition was demonstrated in the interaction assay conducted.

    CONCLUSION: Chrysanthemum morifolium dried flower-part could be further explored as a natural XO inhibitor for its anti-hyperuricemic potential. Metabolomics approach served as an effective classification of plant metabolites responsible for XO inhibitory activity, and demonstrated that multiple active compounds can work additively in giving combined inhibitory effects.

  19. Das S, Laskar MA, Sarker SD, Choudhury MD, Choudhury PR, Mitra A, et al.
    Phytochem Anal, 2017 Jul;28(4):324-331.
    PMID: 28168765 DOI: 10.1002/pca.2679
    INTRODUCTION: Prenylated and pyrano-flavonoids of the genus Artocarpus J. R. Forster & G. Forster are well known for their acetylcholinesterase (AChE) inhibitory, anti-cholinergic, anti-inflammatory, anti-microbial, anti-oxidant, anti-proliferative and tyrosinase inhibitory activities. Some of these compounds have also been shown to be effective against Alzheimer's disease.

    OBJECTIVE: The aim of the in silico study was to establish protocols to predict the most effective flavonoid from prenylated and pyrano-flavonoid classes for AChE inhibition linking to the potential treatment of Alzheimer's disease.

    METHODOLOGY: Three flavonoids isolated from Artocarpus anisophyllus Miq. were selected for the study. With these compounds, Lipinski filter, ADME/Tox screening, molecular docking and quantitative structure-activity relationship (QSAR) were performed in silico. In vitro activity was evaluated by bioactivity staining based on the Ellman's method.

    RESULTS: In the Lipinski filter and ADME/Tox screening, all test compounds produced positive results, but in the target fishing, only one flavonoid could successfully target AChE. Molecular docking was performed on this flavonoid, and this compound gained the score as -13.5762. From the QSAR analysis the IC50 was found to be 1659.59 nM. Again, 100 derivatives were generated from the parent compound and docking was performed. The derivative compound 20 was the best scorer, i.e. -31.6392 and IC50 was predicted as 6.025 nM.

    CONCLUSION: Results indicated that flavonoids could be efficient inhibitors of AChE and thus, could be useful in the management of Alzheimer's disease. Copyright © 2017 John Wiley & Sons, Ltd.

  20. Kasim N, Afzan A, Mediani A, Low KH, Ali AM, Mat N, et al.
    Phytochem Anal, 2022 Dec;33(8):1235-1245.
    PMID: 36192845 DOI: 10.1002/pca.3175
    INTRODUCTION: Ficus deltoidea Jack (Moraceae) is a plant used in Malaysia to treat various ailments, including diabetes. The presence of several varieties raises essential questions regarding which is the potential bioactive variety and what are the bioactive metabolites.

    OBJECTIVES: Here, we explored the phytochemical diversity of the seven varieties from Peninsular Malaysia using Nuclear Magnetic Resonance (NMR) and Liquid Chromatography-Mass Spectrometry (LC-MS) analyses and correlated it with the α-glucosidase inhibitory activity.

    METHODOLOGY: The Nuclear Overhauser Effect Spectroscopy (NOESY) One-Dimensional (1D)-NMR and LC-MS data were processed, annotated, and correlated with in vitro α-glucosidase inhibitory using multivariate data analysis.

    RESULTS: The α-glucosidase results demonstrated that different varieties have varying inhibitory effects, with the highest inhibition rate being F. deltoidea var. trengganuensis and var. kunstleri. Furthermore, diverse habitats and plant ages could also influence the inhibitory rate. The heat map from NMR and LC-MS profiles showed unique patterns according to varying levels of α-glucosidase inhibition rate. The Partial Least Squares (PLS) model constructed from both NMR and LC-MS further confirmed the correlation between the α-glucosidase inhibition rate of F. deltoidea varieties and its metabolite profiles. The Variable Influence on Projection (VIP) and correlation coefficient (p(corr)) values values were used to determine the highly relevant metabolites for explaining the anticipated inhibitory action.

    CONCLUSION: NMR and LC-MS annotations allow the identification of flavan-3-ols and proanthocyanidins as the key bioactive factors. Our current results demonstrated the value of multivariate data analysis to predict the quality of herbal materials from both biological and chemical aspects.

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