A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19

In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6×106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.

Conservation Of Symphytum Officinale L. At Cmprh Garden, Emerald

Symphytum L. commonly called as comfrey, belongs to the family Boraginaceae. The genus of Symphytum L. have a great medicinal value and used to treat a wide variety of ailments viz., bronchial problems, sprains, broken bones, arthritis, acne and skin conditions whereas pharmacological effects of comfrey extracts are endorsed to several chemical compounds. In view of above point, the present study of Survey, Collection and Documentation of Symphytum species, were carried out in different places of India. The rhizomes of Symphytum species were collected from Mynala village of Nilgiris, subsequent survey were carried out to IIIM Chatha Research Farm Jammu Tawi during 2017-2018 and it was grown at CMPRH garden, Emerald to confirm the identification of plants species. This specimen was collected and preserved herbarium at CMPRH garden Emerald for future reference. Among plants parts roots and leaves are mostly used for homeopathic system of medicine and this species were maintained and reproduces subsequent year by seed and root fragments. Root cuttings are the least expensive method of propagation. In addition to that Performance of Symphytum officinale at Nilgiris conditions were observed and the results revealed that Symphytum officinale L. is an erect, perennial herb with thick root stock. Leaves oblong-lanceolate and flowers are blue in colour. The data on length of root ranged from 10-20 cm with black to brown colour. Similarly, the length of lower, middle and upper cauline leaves ranged from 32.3-37.2 cm, 25.2-27.8cm, 10.4- 13.2cm, respectively Whereas the width of the lower, middle, upper leaves ranged 12.5-17.4 cm , 7.6- 10.2cm , 3.4-4.1cm, respectively. Further, the studies on Symphytum officnale regarding root yield, dry matter ratio of leaves and roots as well as physiochemical properties other chemical compounds present and uses in homoeopathic system of the medicine under the Nilgiris condition are need to be studied elaborately in future.

Cool Temperature Enhances Growth, Ferulic Acid and Flavonoid Biosynthesis While Inhibiting Polysaccharide Biosynthesis in Angelica sinensis

Angelica sinensis, a perennial herb that produces ferulic acid and phthalides for the treatment of cardio-cerebrovascular diseases, prefers growing at an altitude of 1800–3000 m. Geographical models have predicted that high altitude, cool temperature and sunshade play determining roles in geo-authentic formation. Although the roles of altitude and light in yield and quality have been investigated, the role of temperature in regulating growth, metabolites biosynthesis and gene expression is still unclear. In this study, growth characteristics, metabolites contents and related genes expression were investigated by exposing A. sinensis to cooler (15 °C) and normal temperatures (22 °C). The results showed that plant biomass, the contents of ferulic acid and flavonoids and the expression levels of genes related to the biosynthesis of ferulic acid (PAL1, 4CLL4, 4CLL9, C3H, HCT, CCOAMT and CCR) and flavonoids (CHS and CHI) were enhanced at 15 °C compared to 22 °C. The contents of ligustilide and volatile oils exhibited slight increases, while polysaccharide contents decreased in response to cooler temperature. Based on gene expression levels, ferulic acid biosynthesis probably depends on the CCOAMT pathway and not the COMT pathway. It can be concluded that cool temperature enhances plant growth, ferulic acid and flavonoid accumulation but inhibits polysaccharide biosynthesis in A. sinensis. These findings authenticate that cool temperature plays a determining role in the formation of geo-authentic and also provide a strong foundation for regulating metabolites production of A. sinensis.

Phytochemical Profile, Antimicrobial, Cytotoxic, and Antioxidant Activities of Fresh and Air-Dried Satureja nabateorum Essential Oils

Satureja nabateorum (Danin and Hedge) Bräuchler is a perennial herb in the Lamiaceae family that was discovered and classified in 1998. This green herb is restricted to the mountains overlooking the Dead Sea, specifically in Jordan’s southwest, the Edom mountains, and the Tubas mountains in Palestine. Gas chromatography-mass spectrometry (GC-MS) analysis of essential oil (EO) of air-dried and fresh S. nabateorum resulted in the identification of 30 and 42 phytochemicals accounting for 99.56 and 98.64% of the EO, respectively. Thymol (46.07 ± 1.1 and 40.64 ± 1.21%) was the major compound, followed by its biosynthetic precursors γ-terpinene (21.15 ± 1.05% and 20.65 ± 1.12%), and p-cymene (15.02 ± 1.02% and 11.51 ± 0.97%), respectively. Microdilution assay was used to evaluate the antimicrobial property of EOs against Staphylococcus aureus (ATCC 25923), clinical isolate Methicillin-Resistant Staphylococcus aureus (MRSA), Enterococcus faecium (ATCC 700221) Klebsiella pneumoniae (ATCC 13883), Proteus vulgaris (ATCC 700221), Escherichia coli (ATCC 25922) and Pseudomonas aeruginosa (ATCC 27853) and Candida albicans (ATCC-90028). With a MIC of 0.135 μg/mL, the EOs has the most potent antibacterial action against K. pneumonia. Both EOs display good antifungal efficacy against C. albicans, with a MIC value of 0.75 μg/mL, which was better than that of Fluconazole’s (positive control, MIC = 1.56 μg/mL). The antioxidant capacity of EOs extracted from air-dried and fresh S. nabateorum was determined using the DPPH assay, with IC50 values of 4.78 ± 0.41 and 5.37 ± 0.40 μg/mL, respectively. The tested EOs showed significant cytotoxicity against Hela, HepG2, and COLO-205 cells, with IC50 values ranging from 82 ± 0.98 to 256 ± 1.95 μg/mL. The current work shows there is a possibility to use the S. nabateorum EOs for various applications.

Calotropis gigantea- A Review

Calotropis gigantea plant has a family Asclepiadaceae commonly and sub family Apocynaceae known as Madar in Hindi. It is a perennial herb with a very long history of use in traditional medicines. Calotropis gigantea is a hoary, laticiferous shrub, which is also known as “the milkweed”. Calotropis is used as a traditional medicinal plant in whole world. Calotropis gigantea plant contain chemical constituents in which cardenolides, flavonoids, terpenes, pregnanes and nonprotein amino acid and more in various concentration. The root bark contains α-amyrin, β-amyrin, taraxasterol and its ψ-isomer taraxasteryl isovalerate, taraxasteryl acetate, gigantin, giganteol, isogiganteol, β-sitosterol and wax. The rootalso shows Nootropic activity in methanolic extract. The latex, leaves, flowers and bark are used as caustic, acrid, expectorant, to removes body hairs, anthelmintics and alsoused in leprosy, ulceration, cough, scabies ring worm of the scalp, piles, explosion on the body, asthma, enlargement of spleen or liver, edema and in painful joint swellings. Also, evaluate possible anxiogenic effect, sedative action and anxiolytic potential of crude ethanolic extract of Calotropis gigantealeaf. Methanolic extract of Calotropis gigantea root used as memory increasing activity. This review gives an idea about its pharmacological activity and phytochemistry.

Adaptation Insights from Comparative Transcriptome Analysis of Two Opisthopappus Species in the Taihang Mountains

Opisthopappus is a major wild source of Asteraceae with good cold and drought resistance. Two species of this genus (Opisthopappus taihangensis and Opisthopappus longilobus) have been employed as model systems to address the evolutionary history of perennial herb biomes in the Taihang Mountains of China. However, further studies on the adaptive divergence processes of these two species are currently impeded by the lack of genomic resources. To elucidate the molecular mechanisms involved, a comparative analysis of these two species was conducted. Among the identified transcription factors, the bHLH members were most prevalent, which exhibited significantly different expression levels in the terpenoid metabolic pathway. O. longilobus revealed a higher expression than did O. taihangensis in terms of terpenes biosynthesis and metabolism, particularly regarding monoterpenoids and diterpenoids. Analyses of the positive selection genes (PSGs) identified from O. taihangensis and O. longilobus, 1203 genes were found that related to adaptative divergence, which were under rapid evolution and/or have signs of positive selection. Different PSG expressions occurred primarily in the mitochondrial electron transport, starch degradation, secondary metabolism, as well as nucleotide synthesis and S-metabolism pathway processes. Two PSGs were obviously differentially expressed in terpenes biosynthesis that might result in the fragrances divergence between O. longilobus and O. taihangensis, which would provide insights as to how the two species adapted to different environments, characterized by sub-humid warm temperate and temperate continental monsoon climates. The comparative analysis for these two species of Opisthopappus not only revealed how the divergence occurred from molecular perspective, but also provided novel insights into how differential adaptations occurred in Taihang Mountains.

BIOLOGIA REPRODUTIVA DE Neomarica northiana (SCHNEEV) SPRAGUE (IRIDACEAE): “MERANTHIA” - UM CASO ESPECIAL DE POLINIZAÇÃO = REPRODUCTIVE BIOLOGY OF Neomarica northiana (SCHNEEV) SPRAGUE (IRIDACEAE)

Este trabalho teve como objetivo estudar a biologia reprodutiva de Neomarica northiana (Schneev) Sprague (Iridaceae), erva perene que ocorre nas restingas do estado do Rio de Janeiro. A flor desta espécie apresenta três unidades funcionais de polinização denominada “meranthia”. O recurso floral oferecido aos polinizadores é a substância lipídica exsudada na base das tépalas. Análise de cromotografia gasosa das tépalas indicou a presença de limoneno. As flores de N. northiana são polinizadas exclusivamente por abelhas poliléticas de grande porte, Xylocopa sp.. Neomarica northiana é autocompatível. A produção de frutos por polinização natural foi maior do que a produção por polinização manual cruzada. A taxa de fecundidade é de 0,47. Neomarica northiana apresenta crescimento clonal que pode ocorrer de duas formas distintas, por meio do caule rizomatoso e por meio de bulbilhos formados na axila das brácteas.AbstractThe objective of this research was to evaluate the reproductive biology of Neomarica northiana (Iridaceae), a perennial herb that occurs in the Atlantic Coast restingas (humid subtropical broadleaf forest) of the state of Rio de Janeiro. Each flower of this species has three functional pollinating units called “meranthia”. The main floral resource provided to bees by Neomarica northiana is a lipid substance exuded at the base of the tepals. Gas-chromatographic analysis of tepal samples revealed the presence of limonene. Flowers of N. northiana are pollinated exclusively by large bodied species of bees (Xylocopa sp.). Fruit production from natural pollination is higher than from manual pollination. The fecundity rate is 0.47. Neomarica northiana has clonal growth, which may occur by means of the rhizomatous stem, which produces offshoots close to one another; or by means of axillary bulbils.

First report of leaf spot caused by Nigrospora hainanensis on Oxalis corymbosa in China

Oxalis corymbosa DC. introduced into China as an ornamental plant in the mid-19th century is commonly known as an important medicinal and edible perennial herb (Zhou et al. 2021). The plant native to South America is also an invasive and widely distributed weed found in agricultural farms, gardens, and lawns, especially in sugarcane fields of Guangxi province, China. The coverage rate of O. corymbosa in sugarcane fields was normally more than 70%, sometimes up to 100%. In March of 2021, a leaf spot disease of O. corymbosa from sugarcane fields was encountered in Nanning city of Guangxi province, China. Early symptoms appeared as small yellowish round spots. The spots turned to be irregularly, usually exhibiting pale brown necrosis in the center with dark brown necrotic well-defined margins. Severely infected leaves turned to be blighted, then dead. To isolate the pathogen, diseased leave tissue fragments (4 mm × 4 mm) were soaked in 75% ethanol for 10 s followed by 2% sodium hypochlorite for 1 min, and rinsed by sterile water for three times. They were transferred to potato dextrose agar (PDA) medium cultured at 25 °C. Pure cultures were obtained by collected hypha tip from upcoming colonies. The colony features were similar to each other, floccose, white at first, becoming brown, dark brown or black on PDA after 7 days fully covered the 90 mm petri-dishes. Conidial determination were conducted on synthetic nutrient-poor agar medium (SNA) according to Wang et al. (2017). Conidia abundantly dispersed on SNA arising from conidiophores, which normally reduced to conidiogenous cells generated from hyphae. The conidiogenous cells were monoblastic, hyaline, globose or ampulliform, 6–8.5 (–12.5) × 5–7.5 (–9) μm in size (n=50). Conidia were solitary, smooth, black, sphaerical or ellipsoidal, (11–) 13–16.5 × (8–) 10–15.5 μm in size (n=100). Setae were not observed during the observation. The fungus was identified as Nigrospora sp. based on the morphology. One of the representative strains (FSC-3) was selected for genomic DNA extraction. The sequences of transcribed spacer region of rDNA (ITS), the partial translation elongation factor (TEF1), and the Beta-tubulin fragment (TUB) were respectively amplified using primer pairs ITS1/ITS4 (White et al. 1990), EF1-728F and EF2 (Carbone & Kohn 1999, Crous et al. 2013) and Bt2a and Bt2b (Glass & Donaldson 1995), deposited in the NCBI GenBank with accession numbers of OK083685 (541 bp), OK184809 (481 bp) and OK086377 (421 bp). BLASTn analysis showed that those ITS, TEF1 and TUB gene sequences shared 99%-100% identity with the type strain (CGMCC3.18129) of Nigrospora hainanensis (GenBank accession nos. NR153480, KY019415, KY019464, respectively). In addition, a maximum likelihood analysis using concatenated gene sequences of ITS, TEF1 and TUB was performed in RAxML v.7.2.8 (Stamatakis 2006) implementing the model of GTRCAT with 1,000 bootstrap replicates. The phylogenetic results indicated that the strain FSC-3 was N. hainanensis, which also confirmed after a morphological comparison with N. hainanensis (Wang et al. 2017). Pathogenicity was tested on living Oxalis corymbosa leaves (3 plants for each test) arising from cultivated roots grown for three weeks. It was conducted by dropping 5 μL conidial suspensions (105 conidia / mL) on the living leaves (two sites per leave) incubated in separate containers at 25 °C with 90-100% relative humidity after inoculation. Controls were treated with sterile distilled water. Pale brown small spots came up after 24 h, and then extended to brown larger spots. Symptoms after inoculation were similar to field ones, while the control plants remained healthy. The pathogenicity test was repeated twice with the similar results. Re-isolation of the pathogen from the inoculated leaves was determined based on morphology and sequence analysis to fulfill Koch's postulates. Nigrospora hainanensis had been found from diseased root and leaf tissues of sugarcane in Liuzhou city, Guangxi province (Raza et al. 2019). The results indicated that O. corymbosa was another host in sugarcane fields in Guangxi, China. To our knowledge, this is the first report of Nigrospora hainanensis causing leaf spot on Oxalis corymbosa in China.

THE CHEMICAL COMPOSITION OF THE FRACTIONS OF THE AERIAL PART OF CULTIVATED CHICORY AND THEIR ANTIOXIDANT ACTIVITY

Chicory (Cichorium intybus L.) is a biennial or perennial herb of the Asteraceae family, growing in the Russian Federation under natural conditions in meadows, forest glades, grassy slopes, as well as on wastelands, fields, overgrown dumps and roadsides. Along with the wild-growing chicory, breeding varieties of cultivated plants are also known, intended for obtaining roots, while the aboveground part, which is a root rosette of leaves, is a production waste. The purpose of this study was to study the qualitative composition and antioxidant properties of biologically active substances (BAS) of the aerial part of cultivated chicory and to assess the potential for using secondary raw materials of this plant in the pharmaceutical industry for obtaining medicines. As a result of the study by HPLC-UV-MS / MS, it was found that the phenolic complex of the aerial part of the cultivated chicory is represented by phenol carboxylic acids - esters of caffeic, ferulic, coumaric acids with organic acids (quinic and tartaric) in various combinations; trace amounts of oxycoumarins (chicoriin); flavonoids (glycosides of quercetin, luteolin and isorhamnetin). The study of the antioxidant properties of BAS fractions of different polarity showed that the ethyl acetate fraction has the highest activity. It was found that the main dominant compound of this fraction is cichoric acid, which suggests that it is this metabolite that makes a decisive contribution to the antioxidant activity of the fraction and the extract as a whole.

Endophytic Bacterial and Fungal Community Compositions in Different Organs of Ginseng (Panax Ginseng)

Panax ginseng (Panax ginseng C. A. Mey.) is a perennial herb of the genus ginseng, which is used as medicine with dried roots and rhizomes. With the deepening of research on ginseng, the chemical components and pharmacological effects of ginseng have gradually been discovered. Endophytes are beneficial to host plants. However, the composition of endophytes in different organs from ginseng is poorly elucidated. The report of ginsenoside production by endophytic microbes isolated from Panax sp., motivated us to explore the endophytic microbial diversity related to the roots, stems, and leaves. In this study, the V5-V7 variable region of endophytic bacteria 16S rRNA gene and V1 variable region of endophytic fungi ITS gene in different organs were analyzed by high-throughput sequencing. The diversity and abundance of endophytic microbes in the three organs are different and are affected by the organs. For example, the most abundant endophytic bacterial genera in roots was Mycobacterium; while, the stems and leaves were Ochrobactrum. Similarly, the fungal endophytes, Coniothyrium and Cladosporium, were also found in high abundance in stems, in comparison to roots and leaves. The Shannon index shows that the diversity of endophytic bacteria in roots is the highest (p<0.05), and the richness of endophytic bacterial was root>stem (p<0.05). Principal coordinate analysis showed that there were obvious microbial differences among the three groups, and the endophytic bacterial composition of the leaves was closer to that of the roots. This study provides an important reference for the study of endophytic microorganisms in ginseng.