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Phytochemistry, biological activities and in silico molecular docking studies of Oxalis pes-caprae L. compounds against SARS-CoV-2.

ABSTRACT: Phytochemicals are directly involved in therapeutic treatment or precursors to synthesize useful drugs. The current study was aimed to evaluate the phytocompounds and their biopotentials using methanolic and n-hexane extracts of various parts of Oxalis pes-caprae. For the phytochemical analysis, standard procedures were used, whereas Aluminum Chloride reagent and Follin-ciocalteau reagent methods were used to determine total flavonoid and phenolic contents. Radical scavenging DPPH, phosphomolybdenum reduction, and reducing power assays were used to assess antioxidative potentials. Antibacterial potential was determined by applying disc diffusion method while cytotoxicity was determined employing brine shrimp assay. FT-IR (Fourier-transform infrared) analysis was utilized to gather spectral information, while molecular docking tools were employed to look at how O. pes-caprae plant-based ligands interact with the target protein COVID-19 3CLPro (PDB:6LU7). Phenols, flavonoids, alkaloids and saponins were tested positive in preliminary phytochemical studies. TPC and TFC in different extracts ranging from (38.55 ± 1.72) to (65.68 ± 0.88) mg/g GAE/g and (24.75 ± 1.80) to (14.83 ± 0.92) mg/g QUE/g were used respectively. IC₅₀ value (24.75 ± 0.76 g/mL) by OXFH, total antioxidant capacity (55.89 ± 1.75) mg/g by OXLM, reducing potential (34.98 ± 1.089) mg/g by OXSM, maximum zone of inhibition against B. subtilis (24 ± 0.65 mm) by OXLM and maximum cytotoxicity 96% with LD₅₀ 19.66 (μg/mL) by OXSM were the best calculated values among all extracts. Using molecular docking, it was found that Caeruleanone A, 2',4'-Dihydroxy-2″-(1-hydroxy-1-methylethyl) dihydrofuro [2,3-h] flavanone and Vadimezan demonstrated best affinity with the investigated SARS CoV-2 Mpro protein. This work provide justification about this plant as a source of effective phytochemicals and their potential against microbes could lead to development of biosafe drugs for the welfare of human being. In future, different in vitro and in vivo biological studies can be performed to further investigate its biomedical potentials.

SUBMITTER: Gul F

PROVIDER: S-EPMC9212855 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Biological invasions offer optimal scenarios to study evolutionary changes under contemporary timescales. After long-distance dispersal, exotic species have to cope with strong mate limitation, and shifts toward uniparental reproduction have been hypothesized to be selectively advantageous. Oxalis pes-caprae is a clonal tristylous species native to South Africa, and invasive in Mediterranean regions worldwide. It reproduces sexually and asexually but the importance of each strategy differs between ranges. Native populations reproduce mostly sexually while in invasive ones asexual reproduction is the prevailing strategy due to the dominance of pentaploid monomorphic populations. Nevertheless, two contrasting scenarios have been observed after introduction: transition toward clonality, and re-acquisition of sexuality fueled by multiple introductions of compatible mates. Here, we aimed to assess evolutionary changes of reproductive traits in O. pes-caprae invasive populations and evaluate whether these traits could be related with invasion success and prevalence of certain forms in the western Mediterranean basin. Sexual and asexual reproduction traits were quantified under optimal conditions in a common garden experiment including native and invasive sexual, predominately asexual, and obligated asexual individuals. Different reproductive, ecological, and genetic constraints created by long-distance dispersal seem to have generated different selective pressures in sexual and asexual traits, with our results supporting evolutionary changes in invasive populations of O. pes-caprae. Native plants had higher sexual fitness, while a transition toward clonality was clear for invasive forms, supporting clonal reproduction as a major trait driving invasion. Differences were also observed among invasive plants, with sexual forms having increased dispersal potential; thus, they are expected to be in advantage in comparison with predominantly asexual and obligated asexual plants, and may become widespread in the future. Historical processes, like the initial introduction of predominantly asexual forms followed by sexual forms more recently, could be in the origin of current distribution patterns of O. pes-caprae in the western Mediterranean. This study shows that invasion processes are very dynamic and that ecological and genetic constraints determined by the invasion process may originate different reproductive strategies that are likely to determine invasion success.

Project description:Oxalis pes-caprae L. is a South African geophyte that behaves as an invasive in the eurimediterranean area. According to a long-established hypothesis, O. pes-caprae may have invaded Europe and the Mediterranean area starting from a single plant introduced in the Botanical Garden of Malta at the beginning of the 19th century. The aim of this work was to test this hypothesis, to track the arrival of O. pes-caprae in different countries of the Euro-Mediterranean area and to understand the pathways of spreading and particularly its starting point(s). Historical data attesting the presence of the plant in the whole Euro-Mediterranean region were collected from different sources: herbarium specimens, Floras and other botanical papers, plant lists of gardens, catalogs of plant nurseries and plant dealers. First records of the plant (both cultivated and wild) for each Territorial Unit (3rd level of NUTS) were selected and used to draw up a diachronic map and an animated graphic. Both documents clearly show that oldest records are scattered throughout the whole area, proving that the plant arrived in Europe and in the Mediterranean region more times independently and that its spreading started in different times from several different centers of invasion. Botanical gardens and other public or private gardens, nurseries and plant dealers, and above all seaside towns and harbors seemingly played a strategic role as a source of either intentional and unintentional introduction or spread. A geographic profiling analysis was performed to analyse the data. We used also techniques (Silhouette, Kmeans and Voronoi tessellation) capable of verifying the presence of more than one independent clusters of data on the basis of their geographical distribution. Microsatellites were employed for a preliminary analysis of genetic variation in the Mediterranean. Even if the sampling was insufficient, particularly among the populations of the original area, our data supported three main groups of populations, one of them corresponding to the central group of populations identified by GP analysis, and the other two corresponding, respectively, to the western and the eastern cluster of data. The most probable areas of origin of the invasion in the three clusters of observations are characterized by the presence of localities where the invasive plant was cultivated, with the exception of the Iberian cluster of observation where the observations in the field predate the data about known cultivation localities. Alternative possible reasons are also suggested, to explain the current prevalence of pentaploid short-styled plants in the Euro-Mediterranean area.

Project description:Causonis trifolia (L.) Mabb. & J.Wen, commonly known as "fox grape", is an ethnomedicinally important twining herb of the Vitaceae family, and it is used by ethnic communities for its wide range of therapeutic properties. Our research aims to investigate the chemical composition; antioxidant, anti-inflammatory, and antidiabetic activities; and mechanisms of interaction between the identified selective chemical compounds and the target proteins associated with antioxidant, anti-inflammatory, and antidiabetic effects of the optimised phenolic extract of Causonis trifolia (L.) Mabb. & J.Wen, shoot (PECTS) to endorse the plant as a potential drug candidate for a future bioprospecting programme. Here, we employed the response surface methodology (RSM) with a Box-Behnken design to enrich the methanolic extract of C. trifolia shoot with phenolic ingredients by optimising three key parameters: solvent concentration (% v/v, methanol:water), extraction temperature (°C), and extraction duration (hours). From the quantitative phytochemical estimation, it was evident that the PECTS contained good amounts of phenolics, flavonoids, tannins, and alkaloids. During the HPLC analysis, we identified a total of eight phenolic and flavonoid compounds (gallic acid, catechin hydrate, chlorogenic acid, caffeic acid, p-coumaric acid, sinapic acid, coumarin, and kaempferol) and quantified their respective contents from the PECTS. The GC-MS analysis of the PECTS highlighted the presence of 19 phytochemicals. In addition, the bioactivity study of the PECTS showed remarkable potentiality as antioxidant, anti-inflammatory, and antidiabetic agents. In silico molecular docking and computational molecular modelling were employed to investigate the anti-inflammatory, antioxidant, and antidiabetic properties of the putative bioactive compounds derived from the PECTS using the GC-MS technique to understand the drug-receptor interactions, including their binding pattern. Out of the 19 phytocompounds identified by the GC-MS analysis, one compound, ergosta-5,22-dien-3-ol, acetate, (3β,22E), exhibited the best binding conformations with the target proteins involved in anti-inflammatory (e.g., Tnf-α and Cox-2), antioxidant (SOD), and antidiabetic (e.g., α-amylase and aldo reductase) activities. The nontoxic nature of this optimised extract was also evident during the in vitro cell toxicity assay against the Vero cell line and the in vivo acute toxicity study on BALB/c mice. We believe the results of the present study will pave the way for the invention of novel drugs efficacious for several ailments using the C. trifolia plant.

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Phytochemistry, biological activities and in silico molecular docking studies of Oxalis pes-caprae L. compounds against SARS-CoV-2.

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