A new dicoumarin, jusan coumarin, (
), has been isolated from
aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be ...7-hydroxy-6-methoxy-3-(2-oxo-2H-chromen-6-yl)oxy-2H-chromen-2-one. As the first time to be introduced in nature, its potential against SARS-CoV-2 has been estimated using various in silico methods. Molecular similarity and fingerprints experiments have been utilized for
against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and
, the ligand of COVID-19 main protease (PDB ID: 6W63), M
. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of
and
. Consequently,
was docked against M
. The results clarified that
bonded in a correct way inside M
active site, with a binding energy of -18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of
were evaluated and showed the safety of
and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between
and M
, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (
), has been isolated as well as β-sitosterol (
).
A new flavonoid, Jusanin, (
) has been isolated from the aerial parts of
. The chemical structure of Jusanin has been elucidated using 1D, 2D NMR, and HR-Ms spectroscopic methods to be ...5,2',4'-trihydroxy-6,7,5'-trimethoxyflavone. Being new in nature, the inhibition potential of
has been estimated against SARS-CoV-2 using different in silico techniques. Firstly, molecular similarity and fingerprint studies have been conducted for Jusanin against co-crystallized ligands of eight different SARS-CoV-2 essential proteins. The studies indicated the similarity between
and
, the co-crystallized ligand SARS-CoV-2 main protease (PDB ID: 6W63). To confirm the obtained results, a DFT study was carried out and indicated the similarity of (total energy, HOMO, LUMO, gap energy, and dipole moment) between
and
. Accordingly, molecular docking studies of
against the target enzyme have been achieved and showed that
bonded correctly in the protein's active site with a binding energy of -19.54 Kcal/mol. Additionally, in silico ADMET in addition to the toxicity evaluation of Jusanin against seven models have been preceded and indicated the general safety and the likeness of Jusanin to be a drug. Finally, molecular dynamics simulation studies were applied to investigate the dynamic behavior of the M
-Jusanin complex and confirmed the correct binding at 100 ns. In addition to 1, three other metabolites have been isolated and identified to be сapillartemisin A (
), methyl-3-S-hydroxyprenyl-cumarate (
), and β-sitosterol (
).
Alhagi pseudalhagi, which grows in the arid zone of the Atyrau region, and an assessment of the current state of its raw material reserves were studied. Botanical characteristics, ontogenetic ...spectra, morphological indicators, productivity, areas of thickets, and reserves of raw materials of above-ground organs were assessed. The structural parameters of these populations in the Zhangyr and Coneu Rivers valleys, in the vicinity of Imankara Mountain, and on the Taisoigan sands were studied. It was established that the species composition of the populations includes 63 species from 54 genera and 30 families. The most common species include 49 species, which, according to their occurrence in populations of A. pseudalhagi, are distributed in the following classes: 17 species—class II (0–20%); 7 species—class III (41–60%); and 2 species—classes IV (61–80%) and V (81–100%). The maximum similarity in species composition was noted between populations in the Zhangyr and Coneu Rivers valleys. The highest morphometric indicators were observed among the population of the Coneu river valley, and the lowest are located on the Taisoigan sands. Analysis of the age spectra made it possible to determine that the populations in the Zhangyr and Coneu River valleys are characterized as young and those in the area of Imankara Mountain and on the Taisoigan sands as stable and middle-aged.
In recent decades, extraordinary attention has been devoted to cell death pathways principally because of multifaceted regulatory roles in normal developmental and pathophysiological processes. The ...removal of functionally defective, infected or potentially malignant cells is regulated by programmed cell death (PCD) cascades. Pyroptotic cell death is a highly complicated pro-inflammatory form of cell death. Pyroptosis is characterized by the formation of pores in the plasma membrane by oligomerization of the N-terminal fragment of gasdermins (gasdermin-NT) following the cleavage of gasdermin. Pyroptosis plays a pivotal role in the innate immune responses and mechanistically steered by inflammasome-mediated and inflammasome-independent cascades. In this review, we have comprehensively analyzed how different signaling pathways regulated pyroptosis in cancer inhibition and metastatic spread of cancer cells to the secondary sites. Comprehensive understanding of the interconnection between signaling pathways and pyroptosis will enable us to reap maximum benefits from the exciting mechanistic insights gained from pioneering studies related to pyroptosis.
Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (
) and tenuflorin C (
), were isolated from the areal parts of
and
respectively, for the first time. Being rare in nature, the ...inhibition potentialities of
and
against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for
and
against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of
and
with
, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of
and
against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of -18.86 and -18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of
and
against seven models indicated the general safety and the likeness of
and
to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on
and PLP.
The current biodiversity inventory has important scientific and practical implications for the country. In Kazakhstan, data on the flora of spore and vascular plants are outdated; there is a ...significant gap in assessing the current species composition of certain regions of Kazakhstan, including Central Kazakhstan (Karaganda and Ulytau regions). The problems of formation of a modern flora abstract are determined by the need to use the entire volume of accumulated information, both for individual findings of naturalists and multi-year collections in domestic and international herbarium collections. When carrying out research to analyze the current state of the flora of Karaganda region, the GBIF platform resources containing information on the biological diversity of flora and fauna were used. Data analysis showed that the platform has more than 130 thousand records of vascular plant finds for the territory of Kazakhstan, including 2241 records for Karaganda region with geo-referencing. The main funds containing the largest number of collections made on the territory of our region were determined. The stages of data processing and geo-linking of herbarium collections are defined. In general, a high potential for supplementing field collections with GBIF data to clarify the distribution of individual taxa and make range maps was determined.
According to modern concepts, the genus Hyssopus L. includes seven plant species (Hyssopus ambiguus (Trautv.) Iljin ex Prochorov. & Lebel; Hyssopus cuspidatus Boriss; Hyssopus latilabiatus C.Y.Wu & ...H.W. Li; Hyssopus macranthus Boriss.; Hyssopus officinalis L.; Hyssopus seravschanicus (Dubj.) Pazij; Hyssopus subulifolius (Rech.f.) Rech.f.). The plants are rich in various groups of biologically active substances with a wide spectrum of pharmacological action. This review presents a modern comprehensive overview of the botanical research, extraction methods, chemical composition and pharmacological activity of plants of the genus Hyssopus L. As a result of the review, it was established that the chemical composition of plant extracts of the genus Hyssopus L. depends on various factors (place of growth, weather conditions, chemotypes, extraction methods, etc.). For the further use of the plants, the extraction methods and low-molecular metabolites isolated from them (mono- and sesquiterpenoids, flavonoids, alkaloids, etc.) are discussed. The data from the review provide an assessment of the relevance.
Paeonia anomala L. is a valuable and sought-after medicinal plant for treating therapeutic pathologies. The natural habitat of P. anomala in the Republic of Kazakhstan is located in the mountainous ...areas of the East Kazakhstan region. P. anomala is listed in the Red Book of Kazakhstan as a rare species with limited distribution. In this regard, we studied a strategy for preserving the biological diversity of P. anomala wild population. In particular, the ecological, phytocenotic, and floristic characteristics of five P. anomala populations in East Kazakhstan were explored. The anatomical, morphological, and genetic variability of the species in various habitats was evaluated. Overall, the condition of the P. anomala population in the study region can be considered satisfactory. The floristic composition of P. anomala plant communities recorded 130 species belonging to 35 families and 101 genera. The northern slopes of mountains and shrub-grass communities with leached chernozem with high contents of N-NO3 and P2O5 appeared to be optimal for P. anomala growth. Asteraceae (13%), Rosaceae (13%), Poaceae (10%), and Ranunculaceae (9%) are the major families of P. anomala flora and plant communities. The Eurasian (54%), Asian (24%), and Holarctic (15%) groups were recognized as dominant in the chronological spectrum. Amplification with iPBS primers resulted in the generation of 505 fragments, 257 of which were polymorphic. Our research results indicate that the genetic differentiation of the Kazakhstan populations is not quite as high and may indicate their long-term existence within one large population. A separate branch is formed by the P5 population, which is located separately from other populations, confirming its genetic isolation. The analysis of genetic diversity iPBS markers suggests the existence of a large, unified P. anomala population in Kazakhstan Altai.
The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs. The reported antimicrobial activities of Artemisia sublessingiana encouraged us to ...investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid. The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide. The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme. Compounds 1–6 exhibited promising binding modes showing free energies ranging from −6.39 to −6.81 (kcal/mol). The best binding energy was for compound 2. The obtained results give hope of finding a treatment for the COVID-19 pandemic.
The phytochemical constituents of Calligonum tetrapterum Jaub. & Spach (Family Polygonaceae) were studied for the first time. The study resulted in the isolation of the rare flavonol glycoside, ...kaempferol 3-O-(6″-O-acetyl)-glucoside,(K3G-A). The potential inhibitive activity of K3G-A toward SARS-CoV-2 was investigated utilizing several in silico approaches. First, molecular fingerprints and structural similarity experiments were carried out for K3G-A against nine co-crystallized ligands of nine proteins of SARS-CoV-2 to reveal if there is a structural similarity with any of them. The conducted studies showed the high similarity of K3G-A and remdesivir, the co-crystallized ligand of SARS-CoV-2 RNA-dependent RNA polymerase (PDB ID: 7BV2), RdRp. To validate these findings, a DFT study was conducted and confirmed the proposed similarity on the electronic and orbital levels. The binding of K3G-A against RdRp was confirmed through molecular docking studies exhibiting a binding energy of −27.43 kcal/mol, which was higher than that of remdesivir. Moreover, the RdRp-K3G-A complex was subjected to several MD studies at 100 ns that authenticated the accurate mode of binding and the correct dynamic behavior. Finally, in silico ADMET and toxicity evaluation of K3G-A was conducted and denoted the safety and the drug-likeness of K3G-A. In addition to K3G-A, two other metabolites were isolated and identified to be kaempferol (K) and β-sitosterol (β-S).
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