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Polygonatum sibiricum Red. (P. sibiricum) has been used as a traditional Chinese medicine with a wide range of pharmacology effects. However, the responsible bioactive compounds and their mechanisms of action concerning its antioxidative and anti-hyperuricemic activities remain unexplored. In this work, the antioxidant capacity of P. sibiricum was firstly evaluated with the 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azinobis-(3ethylbenzthiazoline)-6-sulfonic acid (ABTS) and ferric-reducing antioxidant power (FRAP) assays, from which the ethyl acetate (EA) fraction exhibited the highest DPPH, ABTS radical scavenging, and ferric-reducing capacities. Meanwhile, the EA fraction displayed the highest total phenolic and flavonoid contents among the four fractions. Next, the potential ligands from the EA fraction were screened out by bio-affinity ultrafiltration liquid chromatography-mass spectrometry (UF-LC-MS) with superoxide dismutase (SOD) and xanthine oxidase (XOD). As a result, N-trans-p-coumaroyloctopamine, N-trans-feruloyloctopamine, N-trans-feruloyltyramine were identified as potential SOD ligands, while N-cis-p-coumaroyltyramine was determined as potential XOD ligand. Additionally, these four ligands effectively interact with SOD and XOD in the molecular docking analysis, with binding energies (BEs) ranging from –6.83 to –6.51 kcal/mol, and the inhibition constants (Ki) from 9.83 to 16.83 μM, which were better than the positive controls. In conclusion, our results indicated that P. sibiricum has good antioxidative and anti-hyperuricemic activities, and its corresponding active ligands targeting SOD and XOD could be explored by the UF-LC-MS method. [ABSTRACT FROM AUTHOR]

Selaginella doederleinii Hieron. (S. doederleinii) is a traditional herb that is widely used in China to treat several ailments, but mainly cancer. Studies have been carried out to determine the phytochemicals ascribed to its pharmacological activity. However, both phytochemical and pharmacological profiles have not been fully explored as few compounds have been reported. This study evaluated the flavonoid content of the ethanol extract and its four fractions (petroleum ether, dichloromethane, ethyl acetate, and n-butanol) together with their antioxidant activity (DPPH and FRAP assays). Further, the antiproliferative activity was evaluated. Two new secondary metabolites (1 and 3) were isolated from S. doederleinii, which comprised of an apigenin skeleton with a phenyl attached at C-8 of ring A and an acetyl group. Additionally, other known metabolites 2 and 4–16 were isolated, whereby compounds 2, 4, 5, 8, 12, 15, and 16 were reported for the first time in this species. These compounds were evaluated for their antioxidative potentials by both DPPH and FRAP assays, and for their antiproliferative activities by the MTT assay on three human cancer cell lines: colon cancer (HT-29), cervical cancer (HeLa), and lung cancer (A549). Compound 7 exhibited the best activity on the three cancer cell lines (HT-29, HeLa, A549) by inhibiting the rate of growth of the cancer cells in a dose-dependent manner with IC50 values of 27.97, 35.47, and 20.71 µM, respectively. The structure–activity relationship of the pure compounds was highlighted in this study. Hence, the study enriched both the phytochemical and pharmacological profiles of S. doederleinii. [ABSTRACT FROM AUTHOR]

Simple Summary: Odontotermes formosanus (Shiraki) (O. formosanus) and Plutella xylostella (Linnaeus) (P. xylostella) are common industrial and agricultural pests with a wide distribution range, multiple host species, few natural predators, and rapid reproduction. The control of these pests relies heavily on synthetic chemical pesticides; however, environmental pollution and the rise of insect resistance induced by the excessive use of synthetic chemical pesticides pose serious challenges. The present study was designed to systematically evaluate the insecticidal activities of different extracts of tung meal against the above two pests and to reveal the chemical constituents of the main active parts. The result confirmed the remarkable insecticidal activity of tung meal and provided a theoretical basis for its development as a potential plant insecticide. The environmental pollution, pesticide resistance, and other associated problems caused by traditional chemical pesticides with limited modes of action make it urgent to seek alternative environmentally-friendly pesticides from natural products. Tung meal, the byproduct of the detoxified Vernicia fordii (Hemsl.) seed, has been commonly used as an agricultural fertilizer and as a pesticide. However, its active insecticidal extracts and ingredients remain elusive. In the present study, the contact toxicities of tung meal extracts against the agricultural and forest pests like O. formosanus and P. xylostella were examined. Our results showed that ethyl acetate and petroleum ether extracts showed the strongest toxicity against O. formosanus and P. xylostella, respectively. In order to further explore the chemical profiles of the ethyl acetate and petroleum ether extracts, UPLC-Q/TOF-MS and GC-MS analyses have been performed, and 20 and 29 compounds were identified from EA and PE extracts, respectively. The present study, for the first time, verified the noteworthy insecticidal activities on the aforementioned agricultural and forest pesticides and revealed the potential active parts and chemical composition, which are conducive to further exploiting the potential of tung meal as a natural plant-derived insecticide for biological control of agricultural and forest pests. [ABSTRACT FROM AUTHOR]

Carissa spinarum has been traditionally used for the treatment of various diseases due to its different pharmacological activities. However, the active compounds responsible for its potentially specific activities have rarely been explored. To this end, the ethyl acetate (EA) fraction was screened out and selected for further phytochemical isolation because of its promising activities in preliminary 2,2-diphenyl-1-picrylhydrazyl (DPPH), ferric reducing antioxidant power (FRAP) and COX-2 inhibition assays. As a result, 10 compounds (1−10), including a new one (5), were isolated, with eight of these being identified as phenolic compounds, as expected. Compound 9 possessed an IC50 value of 16.5 ± 1.2 µM, which was lower than that of positive control (vitamin C, 25.5 ± 0.3 µM) in the DPPH assay, and compounds 2, 6, 7 and 9 showed better total antioxidant capacity than vitamin C in the FRAP assay. Meanwhile, compounds 1−6 and 9 also had IC50 values of less than 1.0 µM, which was even better than the positive control indomethacin in the COX-2 inhibition assay. In this context, compounds 2 and 9 were further evaluated to exhibit clear hepatoprotective activities by improving the L02 cell viability and reducing ROS production using a H2O2-induced L02 cell injury model. This study provides initial evidence revealing the most potent phenolic compounds from the root bark of C. spinarum responsible for its antioxidant, anti-inflammatory and hepatoprotective activities. [ABSTRACT FROM AUTHOR]

Marine drugs have long been used and exhibit unique advantages in clinical practices. Among the marine drugs that have been approved by the Food and Drug Administration (FDA), the protein–ligand interactions, such as cytarabine–DNA polymerase, vidarabine–adenylyl cyclase, and eribulin–tubulin complexes, are the important mechanisms of action for their efficacy. However, the complex and multi-targeted components in marine medicinal resources, their bio-active chemical basis, and mechanisms of action have posed huge challenges in the discovery and development of marine drugs so far, which need to be systematically investigated in-depth. Molecular docking could effectively predict the binding mode and binding energy of the protein–ligand complexes and has become a major method of computer-aided drug design (CADD), hence this powerful tool has been widely used in many aspects of the research on marine drugs. This review introduces the basic principles and software of the molecular docking and further summarizes the applications of this method in marine drug discovery and design, including the early virtual screening in the drug discovery stage, drug target discovery, potential mechanisms of action, and the prediction of drug metabolism. In addition, this review would also discuss and prospect the problems of molecular docking, in order to provide more theoretical basis for clinical practices and new marine drug research and development. [ABSTRACT FROM AUTHOR]

Essential oil components of Nelumbo nucifera flowers from cultivated and wild lotus samples were analyzed and compared using three different extraction techniques, i.e., headspace extraction (HE), steam distillation (SD) and solvent extraction (SE), coupled with GC-MS. Forty-two peaks in the GC-MS analysis were identified as essential oil components extracted by the three methods from N. nucifera flower. The major essential oil components extracted by SD method were found to be Z,Z-10,12-hexadecadienal and E-14-hexadecenal with relative contents of 16.3% and 16.7%, respectively, which is different from that of SE method, i.e., n-hexadecanoic acid and Z,Z-9,12-octadecadienoic acid accounting for 25.8% and 26.8%, respectively. HE method demonstrated a possibility to be used as an in situ and simplest method for extracting the essential oil components from raw materials. By adding a small amount of glycerinum onto the surface of the air-dried flower sample as a solvent trap in the HE method, the volatility of the essential oil components was found to increase by two times for the first time, which could be further utilized to improve the extraction efficiency and the recovery of the essential oil components from other materials for more applications. In addition, the comparison of essential oil components between cultivated and wild samples showed that they differed only in the chemical contents but not in chemical components. This will be a comprehensive report on the chemical information of the essential oil components of N. nucifera flower and provide guidance for its further exploration as high value-added products in the food and healthcare industries. [ABSTRACT FROM AUTHOR]

Hagenia abyssinica (Bruce) J. F. Gmel. is a multipurpose dioecious tree that has been used to treat various ailments, for example, the flowers of H. abyssinica have been widely used as a tea to treat intestinal parasites by local residents and the roots of H.abyssinica could also be used for anticancer purposes. Antioxidant activity could be one of the most important pathways to suppress cancer and there is hardly any information available on the specific chemical components corresponding to the bioactivities of H. abyssinica to date. The present study intended to screen and evaluate the antioxidant and anti-proliferative properties of five different fractions from H. abyssinica along with their corresponding total flavonoid and phenolic contents and then further identify those compounds with the most potent antioxidant and anti-proliferative activities using high performance liquid chromatography (HPLC) coupled to mass spectrometry (MS) and nuclear magnetic resonance (NMR). The total flavonoid and phenolic content assays showed that the ethyl acetate (EA) fraction of H. abyssinica had higher flavonoid and phenolic levels than the other four fractions. Furthermore, the 2,2-diphenyl-1-picrylhydrazyl (DPPH) superoxide radical scavenging abilities, total antioxidant capacity (TAC) assay with 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid (ABTS), and ferric-reducing antioxidant power (FRAP) were measured to evaluate the antioxidant activities of the five fractions and some pure compounds isolated from the EA fraction, which displayed higher antioxidant properties than that of the other fractions. Caffeic acid from the EA fraction showed even stronger DPPH scavenging ability (IC50 7.858 ± 0.31 µg/mL) than that of Vc (IC50 8.27 ± 0.11 µg/mL) as the positive control. The anti-proliferative properties of four fractions and the ethanol extract were evaluated by the 3-(4,5)-dimethylthiahiazo (-z-y1)-3,5-di-phenytetrazoliumromide (MTT) assay and the EA fraction exhibited higher anti-proliferative activities against three cancer cell lines than that of the other fractions. Additionally, the compounds with good antioxidant activity from the EA fraction of H. abyssinica were screened and identified using LC-MS and NMR and were also found to possess good anti-proliferative activity. In the MTT assay, the quercetin showed the strongest dose-dependent anti-proliferative activities to colon cancer cells (HT-29) and liver cancer cells (HepG2) among all of the compounds isolated. This study provided valuable information on the synergistic antioxidant and anti-proliferative properties of H. abyssinica. [ABSTRACT FROM AUTHOR]

Epirubicin-capped silver nanoparticles (NPs) were synthesized through a one-pot method by using epirubicin as both the functional drug and the reducing agent of Ag+ to Ag0. The preparation process was accomplished in 1 h. In addition, the obtained epirubicin-capped silver nanoparticle was characterized by transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), and infrared spectroscopy. The results showed that a layer of polymer epirubicin had formed around the silver nanoparticle, which was 30-40 nm in diameter. We further investigated the antitumor activity of the prepared epirubicin-capped silver nanoparticle, and the half maximal inhibitory concentration (IC50) against Hep G2 cells was 1.92 μg/mL, indicating a good antitumor property of the nanoparticle at low dosage. [ABSTRACT FROM AUTHOR]

Engleromyces goetzei P. Henn. (E. goetzei) has been widely used as a traditional herb for many years in Kenya due to its diverse biological effects. Although engleromycin was first isolated from E. goetzei in 1980, its pharmacological activity is still unknown. In this study, engleromycin from E. goetzei was identified by spectroscopic analyses, and subsequently examined for its antiproliferative activity using human cancer cell lines of SGC-7901, HT-29, HeLa and A549. As a result, it was revealed that engleromycin strongly inhibited the growth of SGC-7901, HT-29, HeLa and A549 cells with IC50 values at 26.77 ± 1.69 µM, 7.73 ± 0.18 µM, 7.00 ± 0.12 µM and 3.14 ± 0.03 µM, respectively. The results of topoisomerase II (Top II) inhibition assay in vitro implied that engleromycin might be a Top II inhibitor. Further insights into the potential mechanism of antiproliferative activity displayed that engleromycin could dock into the binding pockets of Top II, like the clinical inhibitor doxorubicin, and then inhibit the biological activity of Top II. Taken together, our findings suggest that engleromycin has an anticancer potential, and may serve as a leading compound for the development of antitumor agents. [ABSTRACT FROM AUTHOR]

The quality and the efficacy of herbal medicine are of great concern especially with the increase in their global use. Medicinal plants of different species or collected from different geographical regions have shown variations in both their contents and pharmacological activities due to the differences in the environmental conditions of the collected sites. In this study, roots of Phytolacca acinosa found in different provinces in south China (Sichuan and Shandong) and a species of Phytolacca americana were investigated. To ensure a maximum yield of the major compounds, the extraction method and conditions were optimized. The preeminent method of extraction in this analysis was determined to be the ultrasound-assisted method with specific conditions as follows: ethanol-H₂O (1:1, v / v ), with a solvent: sample ratio of 1:8, and extraction was performed 3 times, each for 30 min. Under these conditions, samples from the different regions varied both in quantity and quality via the LC-MS analysis. A total of 60 triterpenoid saponins were detected within the three samples, among which 22 were identified as common in the three samples. The amounts of these common triterpenoid saponin identified varied across the samples. Moreover, the analysis led to the detection of some novel compounds that have not yet been reported in this family, while other compounds differ in their fragmentation pathways compared to previous literature. To further divulge the correlations between the bioactivities in these three samples and the quantity and quality of their bioactive components, a cytotoxic analysis was thus carried out with two cancer cell lines, and SGC-7901 and Hep G2, which evidently showed remarkable differences in their anti-proliferative activities with respect to the IC 50 value. Samples of P. acinosa from Sichuan showed higher values in both cell lines (27.20 ± 1.60 and 25.59 ± 1.63 µg/mL) compared to those of Shandong and P. americana . For the first time, analysis and comparison of both interspecies and of different species in this family were carried out. This study will significantly contribute to the quality insurance of herbal medicine, especially in the Phytolaccaceae family., Competing Interests: The authors declare no conflict of interest.

Rhamnus davurica Pall. (R. davurica) has been used as a traditional medicinal herb for many years in China and abroad. It has been well documented as a rich source of flavonoids with diversified structures, which in turn results in far-ranging biological activities, such as anti-inflammation, anticancer, antibacterial and antioxidant activities. In order to further correlate their anticancer potentials with the phytochemical components, the fingerprint profile of R. davurica herb from Dongbei was firstly investigated using HPLC-ESI-MS/MS. Thirty two peaks were detected and identified, 14 of which were found in R. davurica for the first time in this work. Furthermore, a total of 23 peaks were resolved as flavonoids, which are the major components found in R. davurica. Meanwhile, the antiproliferative activities against human cancer cells of HT-29 and SGC-7901 in vitro exhibited distinct inhibitory effects with IC50 values at 24.96 ± 0.74 and 89.53 ± 4.11 μg/mL, respectively. Finally, the general toxicity against L-O2 cells displayed a much higher IC50 at 229.19 ± 8.52 μg/mL, which suggested very low or no toxicity on hepatic cell viability. The current study revealed for the first time the correlations between the flavonoids of R. davurica with their antiproliferative activities, which indicated that the fingerprint profile of flavonoids and their anticancer activities could provide valuable information on the quality control for herbal medicines and their derived natural remedies from this valuable medicinal plant.

Duchesnea indica (D. indica) is an important traditional Chinese medicine, and has long been clinically used to treat cancer in Asian countries. It has been described previously as a rich source of phenolic compounds with a broad array of diversified structures, which are the major active ingredients. However, an accurate and complete phenolic profiling has not been determined yet. In the present work, the total phenolic compounds in crude extracts from D. indica were enriched and fractionated over a macroporous resin column, then identified by HPLC-ESI-MS/MS and ESI-IT-MS (ion trap MS). A total of 27 phenolic compounds were identified in D. indica, of which 21 compounds were identified for the first time. These 27 phenolic compounds encompassing four phenolic groups, including ellagitannins, ellagic acid and ellagic acid glycosides, hydroxybenzoic acid and hydroxycinnamic acid derivatives, and flavonols, were then successfully quantified using peak areas against those of the corresponding standards with good linearity (R² > 0.998) in the range of the tested concentrations. As a result, the contents of individual phenolic compounds varied from 6.69 mg per 100 g dry weight (DW) for ellagic acid to 71.36 mg per 100 g DW for brevifolin carboxylate. Not only did this study provide the first phenolic profiling of D. indica, but both the qualitative identification and the subsequent quantitative analysis of 27 phenolic compounds from D. indica should provide a good basis for future exploration of this valuable medicinal plant.

The major active constituents from Amaryllidaceae family were reported to be Amaryllidaceae alkaloids (AAs), which exhibited a wide spectrum of biological activities, such as anti-tumor, anti-viral, and acetyl-cholinesterase-inhibitory activities. In order to better understand their potential as a source of bioactive AAs and the phytochemical variations among three different species of Lycoris herbs, the HPLC fingerprint profiles of Lycoris aurea (L. aurea), L. radiata, and L. guangxiensis were firstly determined and compared using LC-UV and LC-MS/MS. As a result, 39 peaks were resolved and identified as AAs, of which nine peaks were found in common for all these three species, while the other 30 peaks could be revealed as characteristic AAs for L. aurea, L. radiata and L. guangxiensis, respectively. Thus, these AAs can be used as chemical markers for the identification and quality control of these plant species. To further reveal correlations between chemical components and their pharmaceutical activities of these species at the molecular level, the bioactivities of the total AAs from the three plant species were also tested against HepG2 cells with the inhibitory rate at 78.02%, 84.91% and 66.81% for L. aurea, L. radiata and L. guangxiensis, respectively. This study firstly revealed that the three species under investigation were different not only in the types of AAs, but also in their contents, and both contributed to their pharmacological distinctions. To the best of our knowledge, the current research provides the most detailed phytochemical profiles of AAs in these species, and offers valuable information for future valuation and exploitation of these medicinal plants.

To systematically study the effects of the number of d electrons of the first transition metal ions (Fe, Co, Ni, Cu and Zn) on the formation and stability of metal flavonoid complexes, we took the quercetin/M2+ complex as a model system to investigate the structures and properties of these complexes. Based on considerable structural information obtained through ESI-MSn, all of the first transition metal ions (Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) were found to form different complexes with quercetin, while with the number of chelating flavonoids decreasing along with the reduction of the metal ionic radius. Quercetin forms different complexes with the above metal divalent ions through its 5-OH and 4-carbonyl groups; the complex stability is highly dependent on both the metallic ion and the flavonoid chelator itself. As for the central ion (M2+), when chelated with quercetin to form the complex, the stability of the complex decreased in the following order: Cu2+ > Ni2+ > Co2+ > Fe2+ > Zn2+. With flavonoid: metal stoichiometries at 2:1, the complexes formed between quercetin and metal ions (Fe2+, Ni2+, Co2+ and Zn2+) have the similar fragmentation mechanism, while Cu2+ displayed different fragmentation mechanism due to the concurrent oxidation.