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By combining interface-pinning simulations with numerical integration of the Clausius–Clapeyron equation, we accurately determine the melting-line coexistence pressure and fluid/crystal densities of the Weeks–Chandler–Andersen system, covering four decades of temperature. The data are used for comparing the melting-line predictions of the Boltzmann, Andersen–Weeks–Chandler, Barker–Henderson, and Stillinger hard-sphere approximations. The Andersen–Weeks–Chandler and Barker–Henderson theories give the most accurate predictions, and they both work excellently in the zero-temperature limit for which analytical expressions are derived here. [ABSTRACT FROM AUTHOR]

The authors propose an efficient nanosystem based on molecular communication technology. Molecular communication via diffusion (MCvD) is a promising trend for exchanging biochemical signals between a nanotransmitter (NT) and a nanoreceiver (NR) in aqueous media over short distances. Nanosystem-based MCvD has recently received a lot of attention in advanced targeted nanomedicine applications such as targeted drug delivery and healthcare monitoring (disease/diagnosis/analysis). However, the random nature of molecular diffusion causes counting noise, which significantly degrades the performance of the nanosystem-based molecular communication. In this paper, a reliable and simple denoising technique, namely Savitzky–Golay (SG) filter, is developed in the nanosystem-based MCvD to provide high accuracy of molecular information reception. The performance of the proposed nanosystem is evaluated in terms of bit error rate (BER) and correlation efficiency. The results reveal that the nanosystem-based MCvD using the proposed SG filter outperforms the MCvD using current denoising techniques such as moving average filter, wavelet denoising and I-filter. Actually, it was found that the SG filter increases the gain efficiency in terms of the correlation coefficient by more than 60% in comparison to the I-filter at low and high signal-to-noise ratios (SNRs), whereas in comparison to wavelet denoising, the SG filter achieves more than 10% enhancement in gain efficiency at low SNRs. [ABSTRACT FROM AUTHOR]

• The overlooked non-alkaloidal metabolites of N. pseudonarcissus bulbs are described. • The acidic EtoAc fraction showed the highest total phenolic and flavonoid contents. • The acidic EtoAc fraction also exerted the greatest in vitro antioxidant potential. • The basic EtoAc fraction displayed the maximum inhibition of Caco-2 and Mcf-7 cells. • Different fractions showed antimicrobial potential and synergism with common antimicrobial agents. Various metabolomics approaches have greatly contributed to the study of natural products from medicinal plants. Among thousands of plant species, Narcissus pseudonarcissus L. (Amaryllidaceae) is reputed for its ornamental, industrial, and medicinal applications. This plant is also used traditionally for microbial infections, inflammations, skin complaints, and cancers. Long ago, N. pseudonarcissus has gained considerable research interest thanks to its diverse alkaloids that have been widely studied. However, the non-alkaloidal principles and different bioactivities of this plant were poorly deliberated in previous works. Therefore, this work evaluates the biological potential of N. pseudonarcissus bulbs′ total ethanol extract (TEE) and its derived fractions (I‒IV), along with exploring the overlooked non-alkaloidal metabolites of this amaryllid. Overall, GC‒MS-based analysis of the bulbs led to the identification of varied metabolites, e.g., long-chain alkyl amines, alkylbenzenes, long-chain hydrocarbons, fatty acid derivatives, and phenylpropanoids. Most of these phytochemicals are first characterized herein in either the genus Narcissus or the family Amaryllidaceae. Additionally, the acidic EtOAc fraction (II) exhibited the highest scavenging potential of the 2,2′-diphenyl-1-picrylhydrazyl radical and the greatest ferric reducing power, possibly due to its relatively higher contents of phenolics and flavonoids that were also estimated herein. On the other hand, the basic EtOAc fraction (III) exerted the maximum anti-proliferative actions against Caco-2 (colon) and Mcf-7 (breast) tumor cells, while all of the tested fractions were inactive against HepG-2 (liver) cancer cells. Finally, different N. pseudonarcissus fractions demonstrated varied inhibitory activities against a group of pathogenic bacteria and fungi. Among them, fractions II and III were further observed as good synergists with some standard antimicrobial agents, even against some resistant microbial strains. These data could support the reported use of N. pseudonarcissus in traditional medical systems and help widen its future phytochemical and biological prospection. [ABSTRACT FROM AUTHOR]

The continuous impedance of Pseudomonas aeruginosa to traditional antibacterial drugs due to biofilm formation resulted in a growing necessity to develop effective antibiofilm formation treatments. Thus, such a study was conducted to search for the natural metabolites from the endophytic Penicillium chrysoginum AJEF2 as a source of prospective antibiofilm-forming agents. Generally, the OSMAC (one strain many compounds) approach was undertaken to ascertain that the modified potato dextrose broth (MPDB) culture displayed substantial antibacterial potential towards various human pathogenic microorganisms (MICs = 125–500 µg/mL) and exhibited a remarkable percentage of biofilm inhibition against Pseudomonas aeruginosa clinical isolates by 92.3%. LC-ESI-HRMS analysis of such extract annotated seventeen metabolites that were screened for their inhibitory biofilm formation based on molecular docking simulation on LasR protein-specific quorum sensing. Interestingly, gladiolic acid, 8‑hydroxy-6-methylxanthone-1-carboxylic acid methyl ester, cyclo(L-tryptophanyl- l -tryptophanyl), and citreoanthrasteroid A, showed acceptable interaction energies and formed significant interactions inside the LasR active site. Those results highlight endophytic Penicillium chrysoginum AJEF2 as a potential source for antibiofilm compounds. [Display omitted] • Antimicrobial and anti-biofilm forming activities were displayed by the endophytic P. chrysogenum AJEF2 strain isolated from Artemisia judica. • LC HRMS analysis characterized structurally assorted metabolites, mainly phenolics, benzopyran, benzofuran, coumarins, polyketide, dipeptide, meroterpene, and steroids. • Molecular docking simulation on LasR protein-specific quorum sensing was done. • Gladiolic acid, 8‑hydroxy-6-methylxanthone-1-carboxylic acid methyl ester, cyclo(L-tryptophanyl- l -tryptophanyl) and citreoanthrasteroid A, were the most likely to inhibit the biofilm formation based on molecular docking studies. [ABSTRACT FROM AUTHOR]

Ethanol extracts of Caulerpa racemose, Halimeda opuntia, Padina pavonica, Polycladia myrica, and Turbinaria ornata were tested for anti-Hepatitis C virus activity. H. opuntia ethanol extract exhibited activity against hepatitis C virus (HCV) with IC 50 value of 7.14 µg/mL. LC HR-ESI-MS metabolite profiling of H. opuntia ethanol extract characterized fifteen metabolites, which were screened for their polymerase inhibitory (HCV-796) binding sites based on molecular docking simulation. Interestingly 4,9-diacetoxtudoteal showed good interaction energies and formed significant interactions with the HCV-796 binding site. [Display omitted] Ø Ethanol extracts of Caulerpa racemose, Halimeda opuntia, Padina pavonica, Polycladia myrica , and Turbinaria ornata were tested for anti-Hepatitis C virus activity. Ø H. opuntia ethanol extract has anti-HCV activity, IC 50 = 7.14 µg/mL. LC HR-ESI-MS metabolic profiling of H. opuntia ethanol extract characterized fifteen metabolites. Ø The inhibitory HCV-796 binding site in the HCV polymerase based on molecular docking simulation on the HCV binding site in the HCV polymerase were detected. Ø Interestingly 4,9-diacetoxtudoteal showed good interaction energies and formed significant interactions with the HCV-796 binding site. [ABSTRACT FROM AUTHOR]

There is no doubt that at the recent years scientists are seeking for using safe, cheap, environment friendly methods in agriculture. One of these methods is using algal extracts which reduce the harmful effect of salinity in the soil. A field experiment was conducted to study the effects of priming seeds and foliar applications of seaweed extracts (SWEs) of Halimeda opuntia and Padina pavonica on shoot and root lengths, fresh and dry matter yields, sodium, potassium, pigment, and compatible compounds (soluble carbohydrates, soluble proteins, total free amino acids, and proline contents), and the content of total phenols and alkaloids of the maize plants. The salted plants were foliar sprayed with each extract twice. The foliar treatment with each algal extract significantly increased the fresh and dry weight of root and shoot, and improved the potassium, chlorophyll a, chlorophyll b and carotenoids contents compared to the control (untreated stressed plants), especially with Padina extract. Generally, sodium, carbohydrates and proline contents were decreased, while protein, phenols and alkaloids were increased in treated plants in comparison with untreated maize plants. LC-HR-ESI–MS identified some 27 and 14 metabolites belonging to diverse classes were dereplicated from P. pavonia and H. opuntia, respectively, of which phytohormones, phenolic derivatives, and terpenes, were the main classes of both algal extracts. [ABSTRACT FROM AUTHOR]

Cancer is appraised as one of the predominant reasons for demise worldwide. Owing to the continued resistance to the anti-topoisomerases, the worldwide challenge is the discovery of new drugs and maintenance their topoisomerase sensitivity. Therefore, the main goal of this work is to assess the potential anti-cancer effect of the ethyl acetate extracts derived from different broth media of the endophytic Aspergillus terreus AArEF2 isolated from Artemisia arboresscens L. versus HepG-2 and MCF-7 cell lines and to estimate the ability of the most potent cytotoxic extract to inhibit topoisomerase I and II enzyme activity. The findings revealed that the ethyl acetate extract afforded from the modified potato dextrose broth (MPDB) media displayed the highest cytotoxic activities with IC 50 values of 7.92 and 8.53 µg/mL towards HepG-2 and MCF-7 cell lines, respectively and showed substantial inhibition towards topoisomerase I and II with IC 50 values of 8.76 and 2.83 µg/mL, respectively. HPLC-ESI-HRMS analysis of such extract annotated fifteen metabolites belonging to various classes, some of which were reported for their cytotoxic activities. Regarding docking analysis, most compounds showed strong conformational energies higher than positive control drugs, particularly averantin (12) and asterredione (14), which demonstrated promising interaction abilities with Topo I and Topo II binding sites, respectively, emphasizing probable involvement of such compounds to the noteworthy cytotoxic potentials of the ethyl acetate extract of MPDB media. Also, molecular dynamics simulation has been done to confirm the docking results. These findings might point up the probable chemotherapeutic applications of Aspergillus terreus AArEF2 isolated from A. arboresscens. [Display omitted] [ABSTRACT FROM AUTHOR]

• The chemical composition of Amphilophium paniculatum (L.) leaves was investigated. • Many structurally varied metabolites were identified for the first time in the genus. • Various metabolites from this underexplored species showed key chemotaxonomic value. • The binding ability of A. paniculatum compounds to SARS-CoV-2 Mpro was explored. • The docked flavonoids, phenylethanoids, and lignans showed the highest binding to Mpro. Bignoniaceae plants are multipurpose herbal remedies with privileged chemical and biological profiles; nevertheless, some members in this family, e.g. Amphilophium species, have been scarcely investigated. Therefore, this work explores the chemical complexity of the underexplored species, Amphilophium paniculatum (L.) Kunth as a potential source of inhibitory phytochemicals against the recently emerging coronavirus disease (COVID-19). Overall, 13 structurally varied metabolites were isolated from the ethyl acetate and n -butanol fractions of A. paniculatum leaves for the first time in the genus and identified by different spectral techniques, including 1H and 13C NMR, DEPT, and HR–ESI–MS analyses. The characterized compounds (1–13) , along with those previously obtained by our group from the same species (14–22) revealed varying binding affinities to the active site of SARS-CoV-2 Mpro, among which, eight molecules exhibited lower binding energies (–9.54 to –7.45 kcal/mol) than the ligand N3 (–7.44 kcal/mol); with polyphenolic metabolites, namely flavonoids, phenylethanoids, and lignans had the most stable interactions, respectively. These results highlighted the noteworthy diversity of A. paniculatum metabolites and their marked homogeneity with those produced by other Bignoniaceae plants, which would help expand our phytochemical and chemotaxonomic knowledge on this species. Coupling such phytochemical data with molecular docking studies could also allow a time- and cost-effective search for potential anti-COVID-19 agents. [ABSTRACT FROM AUTHOR]

• The anti-hyperglycemic potential of Hippeastrum vittatum mucilage was evaluated. • Mucilage was tested at 150 and 250 mg/kg in streptozotocin-induced diabetic rats. • The hypoglycemic actions, particularly at 250 mg/kg, were comparable to gliclazide. • This is the first report on the anti-diabetic potential of Hippeastrum plants. • Mucilage polysaccharides of Amaryllidaceae can afford natural anti-diabetic agents. Plants belonging to the family Amaryllidaceae have been the focus of abundant studies thanks to their structurally diverse alkaloids with excellent biological and pharmacological profiles. Nevertheless, the anti-diabetic properties of these plant species have been considered to a lesser extent, in particular those of the subfamily Amaryllidoideae. Hence, in this work, the potential hypoglycaemic effects of the crude mucilage of Hippeastrum vittatum (L'Her.) (syn. Amaryllis vittata) bulbs were examined at 150 and 250 mg/kg using the streptozotocin-induced diabetic rat model. Overall, as compared to the untreated diabetic rats, oral administration of the mucilage at 150 mg/kg significantly ameliorated the induced hyperglycaemia by 45.37% and 61.95% after 2 and 4 h, respectively, whereas the maximum hypoglycemic actions were observed at 250 mg/kg, causing 57.37% and 65.74% reduction in the elevated blood glucose levels after 2 and 3 h, respectively. These effects were also markedly comparable to those of the standard hypoglycaemic drug gliclazide (50 mg/kg, p.o.). As the first report on the anti-hyperglycaemic activity of the genus Hippeastrum , the obtained results enlighten the potential of the water-soluble polysaccharide fraction from this plant and other Amaryllidaceae species for the development of natural hypoglycaemic agents that could be helpful as alternative or complementary therapies for type-2 diabetes. [ABSTRACT FROM AUTHOR]

• Six endophytic fungi isolated from medicago sativa were studied for their antimicrobial activity and their ability for production of extracellular oxidative enzymes. • Aspergillus ochraceus MSEF6 displayed the most remarkable inhibitory potentials using potato dextrose broth liquid culture medium. • Chemical profiling for the PDB culture of A. ochraceus MSEF6, using LC-HR-ESI-MS, was accessed. • Various metabolites with reported antimicrobial activities were characterized. • Almost all isolates could be considered as peroxidase producers, while only the A. ochraceus MSEF 6 showed considerable laccase activity. Six endophytic fungi were isolated from the healthy roots, stems, and leaves of alfalfa (Medicago sativa L.), usually renowned as "father of all foods". The isolated fungi were cultured on agar dual plates to investigate their antimicrobial potential against five pathogenic fungi, namely Candida albicans, Aspergillus flavus, Fusarium oxysporum, Fusarium solani, and Fusarium sp., and two pathogenic bacteria; Bacillus cereus and Serratia marcescens. Out of the isolated fungi, only Aspergillus ochraceus MSEF6 inhibited the growth of all the tested micro-organisms except S. marcescens. Therefore, such strain was cultured using OSMAC (one strain many compounds) approach to find out the most convenient medium for production of its antimicrobial components, of which only potato dextrose broth (PDB) displayed remarkable antimicrobial activity with MICs values of 15–30 mg/mL. Accordingly, the recovered ethyl acetate extract of the potato dextrose broth (PDB) culture of A. ochraceus MSEF6 was subjected to chemical profiling using liquid chromatography-high resolution-mass spectroscopy (LC-HR-MS). A number of structurally diverse metabolites, mainly phenolics, quinones, benzofurans, and isochromanones, with reported antimicrobial properties were therefore characterized for the first time from A. ochraceus MSEF6. Moreover, the ability of the isolated fungi to produce extracellular oxidative enzymes was also screened, where most of them displayed important peroxidase activity, while the production of laccase enzyme was exclusively shown by A. ochraceus MSEF6. These results highlight the endophytic fungus, A. ochraceus MSEF6 as a promising supply of natural antimicrobial leads and microbial enzymes, which are of pharmaceutical and industrial importance. [ABSTRACT FROM AUTHOR]

The effect of two kinds of probiotics different in their mode of actions was tested on rabbits’ performance grew under hot summer conditions. Fiftysix New Zealand White rabbits (5-weeks-old) were fed on growing diet and orally supplemented with Saccharomyces cerevisiae (S. cerevisiae) 0.5, 1 and 1.5 g., Lactobacillus acidophilus (L. acidophilus) 1, 2 and 3×109 CFU/kg body weight or distilled water as a control. Calculated temperature humidity index was classified as severe heat stress. Significant improvements in productive parameters, (average daily gain and feed conversion ratio) were detected in the high-dose group (3×109 CFU/kg) of L. acidophilus. Similarly, the haemoglobin concentration, red blood cell count and fT3 serum levels were considerably higher in the L. acidophilus groups, with significantly lower cortisol levels. The mean duration of anxiety-related behavioural responses in the open field test showed significant improvements in treated groups. Also, microbiological investigation showed an absence of some pathogenic bacterial species (Salmonella spp, Clostridium spp and Enterobacteria spp) in treated groups and the presence of beneficial yeast species (Yarrowia lipolytica) in the L. acidophilus-supplemented groups. Conclusively, administration of S. cerevisiae and L. acidophilus for consecutive 8 weeks may counteract the consequences of chronic heat stress in growing rabbits. [ABSTRACT FROM AUTHOR]

• Phragmites plants are used in traditional medicine for a range of health disorders. • Several chemically diverse metabolites have been reported from Phragmites species. • Flavonoids, nitrogenous compounds, and terpenoids are the major identified classes. • These plants showed varied biological and therapeutic effects on various body systems. • A detailed phytopharmacological exploration of all Phragmites species is recommended. Phragmites (reed) is a small genus of four species belonging to the common grass family Poaceae and the subfamily Arundinoideae. It is one of the most widespread genera of wetland plants in the world and plays an essential role in maintaining the ecological balance in these environments. Besides their ecological value, plants of the genus Phragmites have been also employed in traditional medicine against several health disorders. To date, research studies on some Phragmites species revealed the presence of varied groups of phytochemicals that comprised nitrogenous compounds, flavonoids, phenolic acids, lignans, quinones, terpenoids, steroids, as well as fatty acids and their esters, among others. Moreover, various organic extracts of different organs of these plants have been reported to show a range of biological and pharmacological properties, such as analgesic, antidiabetic, antihyperlipidemic, anti-inflammatory, antimicrobial, antioxidant, antiproliferative, and hepatoprotective activities, while the available toxicological data have suggested the safety of Phragmites species studied so far. Therefore, this review provides a comprehensive account on the phytochemical and pharmacological profiles of the genus Phragmites , outlining the present gaps and future research perspectives in order to help expand its therapeutic applications and possible contribution to the pharmaceutical field. [ABSTRACT FROM AUTHOR]

• There is an urgent need to work towards the invention of safer antimicrobial agents which are expected to be renewable, non-petrochemical, naturally eco-friendly and easily obtainable. • Efforts are being made to re-explore the potential of natural products as sources of novel drugs. • Endophytes are an endosymbiotic group of microorganisms that colonize in plants, while plant sources are being extensively explored for new chemical entities for therapeutic purposes; endophytic microbes also constitute an important source for drug discovery. • The choice of medium is virtually as important to the success of an industrial fermentation as the selection of organism to carry out the fermentation. Influence of particular nutrients on the antibiotic biosynthesis is determined by the chemical structures of antibiotic substances. • Evaluation of the antimicrobial activity of endophytic fungi from Ziziphus spina-christi (Nabq), in addition, the effect of different culture media on production of bioactive metabolites and the optimization of cultural conditions were performed. Twenty fungal endophytes were isolated from Nabq, and plug diffusion screening revealed four of those isolates to be promising. These isolates were identified molecularly as Aspergillus sp. of Sect. Flavi (ZSEFL2) and Sec. Niger (ZSEFL14), and Penicillium spp. closest related to Penicillum crustosum (ZSEFL15, 19). Investigations were conducted to determine the effects of culture parameters, such as the type of culture medium, incubation temperature, initial pH and agitation, on the production of antimicrobial metabolites in a culture filtrate extract. Using the disk diffusion technique, antimicrobial metabolite synthesis was evaluated. In comparison to the other three distinct culture media (PDB-y, rice, and Cz), PDB demonstrated to be the best culture medium for the four tested fungal endophytes, exhibiting high levels of the Antimicrobial Index (AI). Also, a restricted range of incubation temperatures resulted in the formation of bioactive metabolites, but raising the incubation temperatures from 25 to 30 °C increased the amount of bioactive metabolites produced. Moreover, the best initial hydrogen concentration typically ranged from pH 5 to 6. Finally, when the conditions changed from stationary to shaking, the bioactive secondary metabolite's antimicrobial efficacy reduced. The behavior of the four examined fungal isolates was consistent, and they all required the same conditions to produce the most bioactive metabolites. Moreover, ethyl acetate extract's MIC values against the investigated bacterial and fungal human pathogens ranged from 0.19 to 6.25 mg/mL. [ABSTRACT FROM AUTHOR]

Cigarette smoking amongst pregnant adolescents is a preventable risk factor associated with low birthweight (<2500 g), preterm birth (<37 weeks) and infant mortality. The aim of this study was to compare birth outcomes of adolescents who smoke during pregnancy with those who do not and to construct their birthweight-for-gestational-age curves. Methods: A retrospective cohort analysis of 534 adolescents (≤19 years) and 8972 adults who delivered singleton births between 1998-2003 at the Liverpool Women's Hospital. Results: Adolescent pregnancy occurred in 5.6% of deliveries. Mean age of adolescents was 18.1 years (SD = 1.0) and 46.2% smoked during pregnancy including 83.5% light smokers (<10 cigarettes daily). Babies born to adolescent smokers were significantly lighter by 170g(P=0,005). The prevalence of low birthweight was almost double in adolescents who smoked (12.1% versus 6.8%, RR = 1.7; Cl = 1.0-3.0), and their mean Apgar scores at 5 rain were lower (<0.05). A higher prevalence of preterm birth (P < 0.05) and maternal anaemia (P < 0.01) occurred amongst adolescent smokers. Adolescents smoking >10 cigarettes daily had babies with larger birthweight reduction (P = 0.001). Conclusion: Almost half of all adolescents smoked during their pregnancy. Birthweight-for-gestationalage curves of smoking adolescents showed a marked fall-off in weight from 36 weeks of gestation, and at least 10% of adolescent smokers showed fetal growth restriction from before 32 weeks of gestation. [ABSTRACT FROM AUTHOR]

• SiNPs induced the growth and development of marigold plants. • Flowering period and flower's traits enhanced up on the addition of SiNPs. • Soil and foliar applications of SiNPs showed similar impacts on marigold plant. • Dual application of SiNPs (soil and foliar) exhibited the highest positive effect on marigold plant. In recent years, the utilization of nanoparticles, especially in agricultural sector, has been intensively gained the interest of policymakers and the public. Most of these nanoparticles are applied singularly through foliar or soil applications. However, no reports are highlighting the interaction between foliar and soil application of nanoparticles, particularly silica nanoparticles (SiNPs). This study reports the differences between the singular and combined (foliar and soil) applications of SiNPs on the ornamental model marigold (Tagetes erecta L.) using different concentrations of amorphous SiNPs in pot experiments carried out under open field conditions during two consecutive seasons (2017 and 2018). The results proved the potentiality of SiNPs on plant growth where all the treated plants, regardless of the SiNPs concentration and delivery technique, displayed higher values for all the measured parameters compared to the control plants. Moreover, results demonstrated that the soil application of 200 mg L−1 resulted in higher values of plant height, number of branches, and root length than the foliar application of the same SiNPs concentration. On the other hand, the foliar application of 200 mg L−1 significantly increased flower's traits over the soil application. The enhancement effect of SiNPs on plant biometrics, physiology, and properties of flower strongly linked to the Si content in plant leaves. The highest Si content corresponded to the combined foliar and soil application. Consequently, the higher number of flowers, flower's diameter, fresh and dry masses of flower, flowering period, and days taken to first bud initiation linked to plants received jointly 200 and 600 mg L−1 through foliar and soil application, respectively. [ABSTRACT FROM AUTHOR]

Chemical profiles of total alcohol extract and various derived fractions of aerial parts of Zinnia elegans were studied. Accordingly, eight flavonoids were isolated from the ethyl acetate derived fraction based on the antioxidant assay-guided purification, using DPPH and phosphomolybdate complex assays. Eventually, the binding affinities and features of the eight isolated flavonoids were investigated using the molecular docking technique towards SARS-CoV-2 and human targets –namely main protease (Mpro), papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), receptor-binding domain (RBD), helicase (NSP13), human angiotensin‐converting enzyme 2 (ACE2), and human neuropilin-1 (NRP1). Docking calculations unveiled the surpass binding affinity of glabrisoflavone with Mpro, PLpro, RdRp, RBD, NSP13, ACE2, and NRP1, with docking scores of −9.2, −7.4, −6.9, −6.9, −8.5, −9.0, and −7.6 kcal/mol, respectively. Binding mode analysis manifested the capability of glabrisoflavone to form several hydrogen bonds with the key amino acid residues inside the active sites of the targets. Besides, 25 ns molecular dynamics (MD) simulations combined with molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations were executed to inspect the binding affinity of glabrisoflavone and compared to an anti-HIV-1 protease inhibitor (darunavir). MM-GBSA calculations demonstrated greater glabrisoflavone affinity for the PLpro, RdRp, RBD and NRP1 over darunavir. Nevertheless, MM-GBSA calculations displayed equal or lower glabrisoflavone affinity against Mpro, NSP13 and ACE2 compared to darunavir. The current study obviously emphasizes the fitness of the glabrisoflavone as an auspicious clinical drug candidate for further development and future in vivo and in vitro evaluations towards viral targets and human targets. [Display omitted] • Eight flavonoids were isolated from Erythrina suberosa is a medicinal plant known aerial parts of Zinnia elegans. • Various fractions of plant are screened for antioxidant activity. • The isolated flavonoids were subjected to molecular docking studies towards SARS-CoV-2. [ABSTRACT FROM AUTHOR]

Background: The results of several studies assessing the effect of the glutathione S-transferase class Mu 1 (GSTM1) null variant on the genetic susceptibility of tobacco-related cancers have been conflicting. In this work, we aim to identify the impact of the deletion of GSTM1 on lung cancer risk among smokers. Methods: This study was conducted on 20 patients diagnosed with primary lung cancer and 20 healthy individuals as a control group. They were subject to full medical history taking, complete clinical examination, and GSTM1 genotyping by PCR. Results: Both studied groups were matched for age, sex, and smoking status. No statistically significant difference was exhibited between the frequency of GSTM1 positive and GSTM1 null in the studied population. No risk of lung cancer associated with GSTM1 null genotype was demonstrated between the patients and control group (n = 14/20 cases) (p = 0.110, OR = 2.852, 95% CI 0.777–10.467). Additionally, there was no association between the risk of lung cancer and the presence of the gene either in smokers (p = 1, OR = 1.8 and 95% CI 0.124–26.196) or non-smokers; (p = 0.063, OR = 4.4 and 95% CI 0.889–21.78). No statistically significant risk was found between the frequencies of GSTM1 null and the various histopathological types of lung malignancy. Conclusion: The results of this work demonstrated no association between the occurrence of the GSTM1 null variant, even when stratified for smoking status, and the risk of lung cancer. [ABSTRACT FROM AUTHOR]

Several approaches have been dedicated to activate the cryptic gene clusters in the genomes of actinomycetes for the targeted discovery of new fascinating biomedical lead structures. In the current study, N-acetylglucosamine was used to maximize the chemical diversity of sponge-derived actinomycete Actinokineospora spheciospongiae sp. nov. HR-ESI-MS was employed for dereplication study and orthogonal partial least square-discriminant analysis was applied to evaluate the HR-ESI-MS data of the different fractions. As a result, two new fridamycins H (1) and I (2), along with three known compounds actinosporin C (3), D (4), and G (5) were isolated from the solid culture of sponge-associated actinomycete Actinokineospora spheciospongiae sp. nov., elicited with N-acetylglucosamine. Characterization of the isolated compounds was pursued using mass spectrometry and NMR spectral data. Fridamycin H (1) exhibited significant growth inhibitory activity towards Trypanosoma brucei strain TC221. These results highlight the potential of elicitation in sponge-associated actinomycetes as an effective strategy for the discovery of new anti-infective natural products. [ABSTRACT FROM AUTHOR]

The seaweed Genus Caulerpa is still chemically and pharmacologically underexplored. This sea vegetable is of nutritional interest where some species are considered a source of food, such as sea grapes C. lentillifera. Conversely, C. taxifolia is toxic. Therapeutic potentials of pure compounds isolated from the Genus Caulerpa are promising as antiviral, antimicrobial, cytotoxic, immunostimulatory, hypolipidemic, anti-obesity, cardio-protective, hepatoprotective and anti-proliferative agents. This review covers the literature on Genus Caulerpa during the period 1978 to 2019 and highlights the chemical and pharmacological potential of the genus Caulerpa with their mechanism of action whenever applicable. Image, graphical abstract • The genus Caulerpa is highly diverse and is still chemically and pharmacologically underexplored • Caulerpa is widely distributed in many environmental conditions • Some members of that genus have nutritional interest • Diverse bioactivities such as antiviral, antimicrobial, cytotoxic, immunostimulatory, hypolipidemic, anti-obesity, cardioprotective, hepatoprotective and anti-proliferative have been reported • This review covers the literature on Genus Caulerpa during the period 1978 to 2019 [ABSTRACT FROM AUTHOR]

Aim This study aimed to use one strain many compounds approach (OSMAC) to investigate the cytotoxic potential of Aspergillus terreus associated with soybean versus several cancer cell lines, by means of in-silico and in vitro approaches. Methods and results Fermentation of the isolated strain was done on five media. The derived extracts were investigated for their inhibitory activities against three human cancer cell lines; mammary gland breast cancer (MCF-7), colorectal adenocarcinoma (Caco-2), and hepatocellular carcinoma (HepG2) using MTT Assay. The fungal mycelia fermented in Modified Potato Dextrose Broth (MPDB) was the most cytotoxic extract against HepG2, MCF-7, and Caco-2 cell lines with IC50 4.2 ± 0.13, 5.9 ± 0.013 and 7.3 ± 0.004 μg mL−1, respectively. MPDB extract was scaled up resulting in the isolation of six metabolites; three fatty acids (1, 2, and 4), one sterol (3) and two butenolides (5 and 6) by column chromatography. The isolated compounds (1–6) were screened through a molecular docking approach for their binding aptitude to various active sites. butyrolactone-I (5) revealed a significant interaction within the CDK2 active site, while aspulvinone E (6) showed promising binding affinity to FLT3 and EGFR active sites that was confirmed by in vitro CDK2, FLT3 and EGFR inhibitory activity. Finally, the in vitro cytotoxic activities of butyrolactone-I (5) and aspulvinone E (6) revealed the antiproliferative activity of butyrolactone-I (5), against HepG2 cell line (IC50 = 17.85 ± 0.32 μM). Conclusion Molecular docking analysis and in vitro assays suggested the CDK2/A2 inhibitory potential of butyrolactone-I (5) in addition to the promising interaction abilities of aspulvinone E (6) with EGFR and FLT3 active sites as a possible mechanism of their biological activities. [ABSTRACT FROM AUTHOR]

In the current study, the hepatoprotective activity of vanillic acid, silymarin, and vanillic acid-loaded silver nanoparticles (AgNPs) against CCl4-induced hepatotoxicity was tested in male rats for four weeks. Thirty male rats were divided into five groups (n = 6). The 1st group was a negative control, the 2nd group was a positive control, the 3rd group was treated with 100 mg/kg b.w. of vanillic acid, the 4th group was treated with 100 mg/kg b.w. of vanillic acid–AgNPs, and the 5th group was treated with 50 mg/kg b.w. of silymarin. The CCl4-induced hepatic toxicity in the 2nd group was revealed by the liver function and all other biochemical tests. Liver enzymes, bilirubin, lipid peroxidation, lactate dehydrogenase, and interleukin-6 were elevated, whereas, total protein, antioxidant enzymes, and irisin were decreased compared to the negative control. The hepatic tissues were also injured as a result of the CCl4-induced hepatotoxicity. Treating the hepatotoxic rats with vanillic acid moderately protected the rats of the 3rd group, whereas treatment with vanillic AgNPs and silymarin in G4 and G5, respectively, greatly protected the rats against the CCl4 hepatotoxicity, approaching the normal biochemical levels and liver tissue appearance. The biochemical tests were confirmed by the histological investigations of liver tissue. [ABSTRACT FROM AUTHOR]

Although a broad variety of classes of bioactive compounds have already been isolated from seaweeds of the genus Dictyota, most different species are still chemically and biologically unexplored. Dictyota species are well-known brown seaweeds belonging to the Dictyotaceae (Phaeophyta). The phytochemical composition within the genus Dictyota has recently received considerable interest, and a vast array of components, including diterpenes, sesquiterepenes, sterols, amino acids, as well as saturated and polyunsaturated fatty acids, have been characterized. The contribution of these valued metabolites to the biological potential, which includes anti-proliferative, anti-microbial, antiviral, antioxidant, anti-inflammatory, and anti-hyperpigmentation activities, of the genus Dictyota has also been explored. Therefore, this is the most comprehensive review, focusing on the published literature relevant to the chemically and pharmacologically diverse biopharmaceuticals isolated from different species of the genus Dictyota during the period from 1976 to now. [ABSTRACT FROM AUTHOR]

Background: Pregnancy in older women is of great relevance, particularly in developed countries where many women experience pregnancy late in the childbearing age. Methods: A hospital-based data analysis of 9506 delivery records from 1998 to 2003 at the Liverpool Women's Hospital was undertaken to assess pregnancy outcomes in older women of reproductive age. Results: Overall, 2.4 % of mothers were >40 years of age (advanced), 5.6% were <20 years (adolescents), and 92% were between 20 and 40 years. The prevalence of low birthweight (LBW), preterm birth, and small for gestational age by maternal age category followed a U-shaped curve with nadirs in the middle age classes. The gestational age of older mothers was 1 week shorter than that for women aged 26–30 years ( p = 0.005). Primiparaes >40 years were at higher risk for delivering a LBW (9.4% vs. 5.3%, p = 0.005) or a very preterm baby (8.9% vs. 4.4%, p = 0.001) than were multiparous mothers of the same age. There was an association between maternal advanced age and LBW (adjusted OR [AOR], 1.7, 95% CI 1.4-2.5, p = 0.001), preterm birth (AOR 1.4, 95% CI 1.1-2.4, p = 0.04), or very preterm birth (AOR 1.6, 95% CI 1.2-3.5, p = 0.002) after controlling for prenatal alcohol and smoking exposure, household deprivation, maternal anemia, obesity, parity, and single parenthood. Conclusions: Pregnancy in older women is associated with adverse birth outcomes, particularly in primigravidas. Increased health promotion is required to highlight the risk of adverse birth outcomes in women who become pregnant for the first time in the late childbearing years. [ABSTRACT FROM AUTHOR]

• The genus Padina is highly diverse and is still chemically and pharmacologically underexplored. • Padina is widely distributed in many environmental conditions. • Diverse bioactivities such as hypolipidemic, hypoglycemic, antimicrobial, cytotoxic, anti-obesity, cardioprotective, hepatoprotective and immunostimulatory activities have been reported. • This review covers the literature on Genus Padina during the period 1989 to 2020. The genus Padina , commonly called sea fan ribbon weeds, belongs to the family Dictyotaceae. It is considered a sea vegetable and is of nutritional interest owing to its low-calories. Therapeutic potentials of certain compounds isolated from some Padina species have promising hypolipidemic, hypoglycemic, antimicrobial, cytotoxic, anti-obesity, cardioprotective, hepatoprotective and immunostimulatory activities. This review covers the chemistry and pharmacological potential of members of genus Padina from 1989 to 2020, including their mechanism of action whenever applicable. [Display omitted] [ABSTRACT FROM AUTHOR]

Fungal endophytes are a major source of anti-infective agents and other medically relevant compounds. However, their classical blinded-chemical investigation is a challenging process due to their highly complex chemical makeup. Thus, utilizing cheminformatics tools such as metabolomics and computer-aided modelling is of great help deal with such complexity and select the most probable bioactive candidates. In the present study, we have explored the fungal endophytes associated with the well-known antimalarial medicinal plant Artemisia annua for their production of further antimalarial agents. Based on the preliminary antimalarial screening of these endophytes and using LC-HRMS-based metabolomics and multivariate analyses, we suggested different potentially active metabolites (compounds 1–8). Further in silico investigation using the neural-network-based prediction software PASS led to the selection of a group of quinone derivatives (compounds 1–5) as the most possible active hits. Subsequent in vitro validation revealed emodin (1) and physcion (2) to be potent antimalarial candidates with IC50 values of 0.9 and 1.9 µM, respectively. Our approach in the present investigation therefore can be applied as a preliminary evaluation step in the natural products drug discovery, which in turn can facilitate the isolation of selected metabolites notably the biologically active ones. [ABSTRACT FROM AUTHOR]

Background: The liver is the main metabolic organ involved in disposal and detoxification of various molecules. Plantago psyllium L. seed has been reported to exert positive effects in some pathological conditions. The current study aims to assess the hepatoprotective effect of Plantago psyllium L. seed extract against carbon tetrachloride-induced hepatotoxicity. Methods: Male albino Wistar rats were randomly divided into five groups of 10 rats each. Hepatotoxicity was induced by orally administered carbon tetrachloride (CCl4) for nine weeks with or without the different treatments which were utilized daily for the whole nine weeks. Serum and tissue samples were then withdrawn and different liver biomarkers were investigated. Results: Treatment of rats with Psyllium seed ethanolic extract significantly alleviated the toxic effects of CCl4. This was evidenced by its ability to restore liver biomarkers levels. Moreover, treatment with Psyllium seed extract normalized levels of oxidative biomarkers such as lipid peroxidation, hepatic content of reduced glutathione and catalase activity, as well as the expression level of the inflammatory marker TNF-a. Histopathological examination reflected the protective effect of the extract on liver architecture and confirmed the observed biochemical data. Conclusions: The presented data demonstrates a potential hepatoprotective effect of Psyllium seed extract compared to the standard hepatoprotective drug silymarin. This effect can be attributed to the antioxidant and anti-inflammatory effects of Psyllium extract. [ABSTRACT FROM AUTHOR]

Background: A recent decline in the male:female (M:F) sex ratio may relate to pregnancy cigarette smoke exposure. Aim: To assess trends and cigarette exposure dose-response effects on the sex ratio. Subjects and methods: A retrospective analysis was carried out of deliveries at the Liverpool Women's Hospital between 1998 and 2003, and of deliveries reported in community surveys from the same area in 1998 and 2006. Results: For the hospital sample, the M:F sex ratio was 1.14 if no parent smoked, and 0.77 when both parents smoked during the mother's pregnancy ( p < 0.001). Heavy maternal smokers (>10 cigarettes per day) were more likely to deliver a female baby than light smokers ( p < 0.001). Smoking was associated with increased likelihood of female birth controlling for birth year, socio-economic status, alcohol exposure, maternal haemoglobin and body mass index (adjusted OR: 1.41, 95% CI 1.12-1.92, p < 0.001). In the community sample controlling for socio-economic status the ratios were 1.13 (95% CI 1.03-1.24, p = 0.015) in 1998 and 1.31 (95% CI 1.16-1.48, p < 0.001) in 2006. Secular trends showed decreasing ratios in hospital and community samples for both smokers and non-smokers. Conclusion: Pregnancy cigarette smoking increased the proportion of female births with evidence for a dose-response association. [ABSTRACT FROM AUTHOR]

Abstract: Phytochemical and biological investigation of the roots of the wild Daucus carota ssp. carota afforded three new and four known compounds, including four sesquiterpenes daucane esters (1–3 [new], and 4), one polyacetylene (5), one sesquiterpene coumarin (6), and sitosterol glucoside. The structures of the new compounds were determined by comprehensive NMR studies, including DEPT, COSY, NOESY, HMQC and HMBC analyses. Based on an agar diffusion assay, 1, 2 and 4–6 were screened and found to contain a range of low antibacterial activities against four gram positive (Staphylococcus aureus, Streptomyces scabies, Bacillus subtilus, Bacillus cereus) and two gram negative species (Pseudomonas aeruginosa, Escherichia coli) as well as antifungal against Fusarium oxysporum and Aspergillus niger using cup agar diffusion assay. [Copyright &y& Elsevier]