Study of the Toxicity and Translocation of Chromium (VI) in Vicia faba Plant.

In soil, chromium can be found in two main valence forms: hexavalent Cr (VI) and trivalent Cr (III). In terms of toxicity, the most toxic form to plants is Cr (VI). In the present study, we investigated the impact of Cr (VI) (0, 25, 50, 75 and 100 ppm) on growth, physiological parameters and the translocation kinetics of Cr (VI) in the faba bean plant (Vicia faba L.). The results showed that Cr (VI) negatively affects growth parameters (- 15% to - 72%), tolerance index (- 34.05% to - 64.7%), and reduce the total chlorophyll content (until 40%) compared to control plants without Cr (VI). However, the increase of Cr (VI) concentration in the soil, stimulated the synthesis of sugars (max 6,97 mg/g FM), proteins (max 62.89 µg/mg FM) and proline (max 98.57 µg/mg FM) and increased the electrolyte leakage (+ 2.5% to + 9%) compared to control plants. Cr (VI) concentrations in shoots and roots increased significantly for all Cr (VI) doses applied. The translocation factor results showed that the majority of the Cr (VI) absorbed by the plant is stored in the roots, with a very low bioaccumulation factor, which does not exceed 0.4. The findings show that Cr (VI) negatively affects the morpho-physiological parameters of Vicia faba, the bioaccumulation of organic solutes and the low bioaccumulation factor of Cr (VI) can be considered as a strategy of tolerance to Cr(V).

Insights into the inhibitory potential of novel hydrazinyl thiazole-linked indenoquinoxaline against alpha-amylase: a comprehensive QSAR, pharmacokinetic, and molecular modeling study.

The rising prevalence of diabetes necessitates the development of novel drugs, especially given the side effects associated with current medications like Acarbose and Voglibose. A series of 36 Hydrazinyl thiazole-linked indenoquinoxaline derivatives with notable activity against alpha-amylase were studied. To create a molecular model predicting alpha-amylase activity, a QSAR study was performed on these compounds. Molecular descriptors were calculated using Chem3D and Gaussian software and then correlated with their IC50 biological activities to form a dataset. This model data was refined using PCA and modeled with MLR. The model's performance was statistically verified (R2 =0.800; Radj2 = 0.767; Rcv2 = 0.651) and its applicability domain was defined. It was predicted to possess high predictive power (Rtest2  = 0.872). Based on this, new compounds were proposed, and their activities were predicted using the developed model. Additionally, their binding ability to the biological target was studied through molecular docking and dynamics. Their pharmacokinetics were also evaluated using ADMET predictions. Two designed compounds named AE and AB emerged as particularly promising, displaying properties that suggest substantial therapeutic potential and they can form stable complexes into the binding pocket of alpha-amylase enzyme.Communicated by Ramaswamy H. Sarma.

Genotoxic effects and mitosis aberrations of chromium (VI) on root cells of Vicia faba and its molecular docking analysis.

Like other heavy metals, Cr (VI) is a powerful carcinogen and mutagen agent. Its toxic effects on plants are well considered. In order to elucidate its adverse effects, the present work aims to study the mitosis aberrations of Cr (VI) on the Vicia faba root-cells and its molecular docking analysis to understand the genotoxicity mechanisms. In-vivo, Vicia faba plants were exposed to 50 and 100 µM Cr (VI) for 48 h. In-silico, molecular docking and molecular dynamics simulation were used to study the interactions between dichromate and tubulin tyrosine ligase T2R-TTL (PDBID: 5XIW) with reference to Colchicine (microtubule inhibitor). According to our results, Cr (VI) affects growth and cell division and also induces many mitosis aberrations such as chromosome sticking, anaphase/telophase bridges, lagging chromosomes and fragmentation during all phases of mitosis. On the one hand, Cr (VI) reduces mitotic index and promotes micronuclei induction. The in-silico results showed that dichromate establishes very strong bonds at the binding site of the tubulin tyrosine ligase T2R-TTL, with a binding affinity of -5.17 Kcal/Mol and an inhibition constant of 163.59 µM. These interactions are similar to those of colchicine with this protein, so dichromate could be a very potent inhibitor of this protein's activity. TTL plays a fundamental role in the tyrosination/detyrosination of tubulin, which is crucial to the regulation of the microtubule cytoskeleton. Its inhibition leads to the appearance of many morphogenic abnormalities such as mitosis aberrations. In conclusion, our data confirm the highest genotoxicity effects of Cr (VI) on Vicia faba root-cells.

Structure-based virtual screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates for the SARS-CoV-2 inhibitors.

The lack of treatments and vaccines effective against SARS-CoV-2 has forced us to explore natural compounds that could potentially inhibit this virus. Additionally, Morocco is renowned for its rich plant diversity and traditional medicinal uses, which inspires us to leverage our cultural heritage and the abundance of natural resources in our country for therapeutic purposes. In this study, an extensive investigation was conducted to gather a collection of phytoconstituents extracted from Moroccan plants, aiming to evaluate their ability to inhibit the proliferation of the SARS-CoV-2 virus. Molecular docking of the studied compounds was performed at the active sites of the main protease (6lu7) and spike (6m0j) proteins to assess their binding affinity to these target proteins. Compounds exhibiting high affinity to the proteins underwent further evaluation based on Lipinski's rule and ADME-Tox analysis to gain insights into their oral bioavailability and safety. The results revealed that the two compounds demonstrated strong binding affinity to the target proteins, making them potential candidates for oral antiviral drugs against SARS-CoV-2. The molecular dynamics results from this computational analysis supported the overall stability of the resulting complex.

Desynchronized daily activity rhythms and gender related psychological well-being of Moroccan university students during the quarantine-isolation.

BACKGROUND: The disturbance of students' biological and academic rhythms induced by the Coronavirus generated considerable challenges that had an influence on their psychological well-being. This study aims to highlight the daily rhythm desynchronization and examine the mental health of Moroccan students who were impacted, notably females, in the context of the COVID-19 pandemic. METHODS AND MATERIAL: A cross-sectional online survey was conducted in May 2020 at ten Moroccan faculties including 312 students with an average age of 22 ± 1.70 years old, processed according to a random sampling. A Daily Activities Biorhythm Questionnaire was used to assess the students' daily activities time use and duration, while the PTSD Symptom Scale, Hamilton Scale, Worry Domains Questionnaire, and Visual Analog Mood State Scale were used to assess their mental health. A statistical analysis used both Chi-square and t test to evaluate the relationship between females and males as two independent groups to the studied variables. RESULTS: Based on individual gender differences, a significant disruption emerged in the daily time use and duration of activities during home confinement. Besides, females were more likely to experience psychological issues notably anxiety (2.04 ± 0.49), physical tiredness (2.11 ± 0.39), sadness (p <.05), and posttraumatic stress disorder (p <.01). In contrast, there is a strong correlation between males' concern of declining employment (p <.05) and their worry of declining family budgets (2.10 ± 1.39). CONCLUSIONS: As an emerging behavior for a new risk factor, the daily activities rhythm of Moroccan university students have been altered and mental health difficulties have appeared due to the quarantine isolation. This might influence their overall academic performance and psychological balance. In this instance, psychological assistance is highly recommended.

The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulation.

Originating in Wuhan, the COVID-19 pandemic wave has had a profound impact on the global healthcare system. In this study, we used a 2D QSAR technique, ADMET analysis, molecular docking, and dynamic simulations to sort and evaluate the performance of thirty-nine bioactive analogues of 9,10-dihydrophenanthrene. The primary goal of the study is to use computational approaches to create a greater variety of structural references for the creation of more potent SARS-CoV-2 3Clpro inhibitors. This strategy is to speed up the process of finding active chemicals. Molecular descriptors were calculated using 'PaDEL' and 'ChemDes' software, and then redundant and non-significant descriptors were eliminated by a module in 'QSARINS ver. 2.2.2'. Subsequently, two statistically robust QSAR models were developed by applying multiple linear regression (MLR) methods. The correlation coefficients obtained by the two models are 0.89 and 0.82, respectively. These models were then subjected to internal and external validation tests, Y-randomization, and applicability domain analysis. The best model developed is applied to designate new molecules with good inhibitory activity values against severe acute respiratory syndrome coronavirus 2 (SARS CoV-2). We also examined various pharmacokinetic properties using ADMET analysis. Then, through molecular docking simulations, we used the crystal structure of the main protease of SARS-CoV-2 (3CLpro/Mpro) in a complex with the covalent inhibitor "Narlaprevir" (PDB ID: 7JYC). We also supported our molecular docking predictions with an extended molecular dynamics simulation of a docked ligand-protein complex. We hope that the results obtained in this study can be used as good anti-SARS-CoV-2 inhibitors.

Study of the competition between Pi and Cr (VI) for the use of Pi-transporter at Vicia faba L. using molecular modeling.

Recent studies have shown that Cr uses other element transporters such as phosphate transporters to enter cells. The aim of this work is to explore the interaction between dichromate and inorganic phosphate (Pi) in the plant of Vicia faba L. To study this interaction, we used three concentrations of Dipotassium hydrogen phosphate (K2HPO4) 10 mM (Pi10), 50 mM (Pi50) and 100 mM (Pi100) added alone or in combination with potassium dichromate (K2Cr2O7) Cr + Pi10, Cr + Pi50 and Cr + Pi100. In order to investigate the impact of this interaction on morpho-physiological parameters, the biomass, chlorophyll content, proline level, H2O2 level, Catalase and Ascorbate peroxidase activity and Cr-bioaccumulation has been determined. For the molecular scale, the theoretical chemistry was used via molecular docking to explore the various interactions between dichromate Cr2O72-/HPO42-/H2O4P- and the phosphate-transporter. We have selected the eukaryotic phosphate transporter (PDB: 7SP5) as the module. The results showed that K2Cr2O7 negatively affects morpho-physiological parameters and generates oxidative damage (+84% H2O2 than the control), which involved the production of antioxidant enzymes (+147% Catalase and +176% Ascorbate-peroxidase) and Proline (+108%). The addition of Pi improved the growth of Vicia faba L. and induces the partial restoration of the parameters affected by Cr (VI) to the normal levels. Also, it decreased oxidative damage and reduce Cr (VI) bioaccumulation in shoots and roots. Molecular docking has shown that the dichromate structure is more compatible and establishes more bonds with the Pi-transporter which generates a very stable complex compared to HPO42-/H2O4P-. Overall, these results confirmed that there is a strong relationship between dichromate uptake and the Pi-transporter.

Data insights from a Moroccan phytochemical database (MPDB) derived from aromatic & medicinal plants.

The geographical location of Morocco and the diversity of its topography ensure a high variability of climate conditions, ranging from humid to Saharan, and extending through subhumid, arid, and semi-arid stages. This variability offers a high floristic diversity, while the medical use of these phytochemicals has not been fully explored. Advanced computer-aided drug discovery utilizes chemical biology to accelerate the study of phytochemicals at the molecular level and discover novel therapeutic pathways. Currently, there is no online resource for phytochemicals in Morocco. Therefore, it is of interest to describe the Moroccan Phytochemicals Database (MPDB), accessible, featuring over 600 phytochemicals derived from journal articles and other reports. The web interface of the database, which is simple and easy to use, provides each phytochemical's reference, plant sources, 3D structures, and all related information. Furthermore, we provide direct links to commercially available analogs from Mcule. In addition, we provide the results of the first virtual screening against cardiovascular targets. We present these data to facilitate further exploration and exploitation of Morocco's rich phytochemical resources, and to contribute to the global understanding and application of these compounds in the medical and scientific communities.

Synthesis, Characterization, and Swelling Properties of a New Highly Absorbent Hydrogel Based on Carboxymethyl Guar Gum Reinforced with Bentonite and Silica Particles for Disposable Hygiene Products.

Superabsorbent polymers derived from petroleum have been widely used as the primary component of high-water-absorption disposable sanitary products. However, environmental concerns as well as unstable market prices influence the quality of disposable hygiene products. The development of superabsorbent polymers from natural, non-petroleum-derived materials has become more predominant. In the present study, two borax-cross-linked carboxymethyl guar-based superabsorbents with bentonite (CMG-Bt) and fumed silica particle reinforcement (CMG-Bt-Si) were synthesized. The materials have been fully characterized by various techniques. The swelling behavior was studied through free swelling capacity (FSC) and centrifuge retention capacity (CRC). The swelling kinetics and urea absorption capacity were further analyzed. The effects of the cross-linking ratio, mineral clay, silica particles, and pH of the liquids on the swelling properties of the superabsorbents have been studied. The incorporation of silica particles demonstrated a positive effect on water uptake reaching 78.63 and 41.09 g/g of FSC and CRC, respectively, at an optimum pH of 6.8. The optimum swelling kinetics were attributed to CMG-Bt-Si of 5 wt % silica particle content, indicating a velocity parameter (ζ) of 41 s in saline solution. Finally, the highest swelling values were obtained at 10, 10, and 5 wt % for the cross-linking ratio, bentonite content, and silica particle content, respectively; in addition, the absorption of urea by the CMG-Bt-Si material was also confirmed.

Size-Specific Dose Estimates for Thoracic and Abdominal Computed Tomography Examinations at Two Moroccan Hospitals.

Size-specific dose estimates (SSDE) are the latest topic of interest in patient radiation-dose studies in computed tomography (CT). The aim of this study is to calculate and evaluate the doses (SSDE) by measuring the effective diameter (ED) of cross-sectional images collected during CT examinations of the chest and abdomen in Moroccan hospitals. Doses (SSDE) were calculated based on cross-sectional images by measuring the effective diameters of 75 patients in both examinations (45 for the thorax and 30 for the abdomen). Specific conversion factors for (ED) were used to convert the registered CTDIvol to SSDE, according to the instruction in the American Association of Physicists (AAPM) Report 204. In thoracic CT, the CTDIvol and SSDE values ranged from 5.8 to 10.7 mGy (mean: 8.08) and 9.55 to 15.37 mGy (mean: 12.13), respectively. For abdominal CT, CTDIvol and SSDE values ranged from 4.8 to 12.2 mGy (mean: 7.95) and 8.01 to 14.15 mGy (mean: 11.31), respectively. The results show that the SSDE is a useful tool and could potentially educate CT operators on its effective use as a way to optimize radiation dose instead of CTDIvol, in particular to establish diagnostic reference levels.

Local diagnostic reference levels (LDRLs) for full-field digital mammography (FFDM) and digital breast tomosynthesis (DBT) procedures in Morocco.

INTRODUCTION: The objective of this study was to establish local diagnostic reference levels (LDRLs) for the full-field digital mammography (FFDM) and tomosynthesis (DBT) in Moroccan health facilities. METHODS: Data from 146 women were collected from three facilities. The proposed DRLs were defined as the 75th percentile of the mean average glandular dose (AGD) distribution. RESULTS: The mean AGD recorded in this study for the three centers was 1.47 mGy for all centers, and 1.42 mGy and 1.64 mGy for the CC and MLO projections, respectively. The mean compressed breast thickness (CBT) values recorded in this current study were 55 mm, the LDRLs reported for all centers was 1.7 mGy, the CC projection was 1.6 mGy, and the MLO projection was 1.8 mGy. In addition, the LDRLs reported in the current study were compared with those from previous studies for other countries, including the United Kingdom, Japan, Ghana, and Sri Lanka. CONCLUSION: This work provides an assessment of local DRLs for mammography in Morocco and is suggested as a starting point that will allow professionals to evaluate and optimize their practice. Furthermore, the definition of national DRLs is a necessary process in optimizing Moroccan medical exposures.

A Novel Superabsorbent Polymer from Crosslinked Carboxymethyl Tragacanth Gum with Glutaraldehyde: Synthesis, Characterization, and Swelling Properties.

Nowadays, current global environmental problems include measures to eliminate or reduce the negative impact of chemicals from petroleum sources and, therefore, the use of materials from natural resources is increasingly recommended. In this context, natural-based superabsorbent polymers derived from polypeptides and polysaccharides have undergone chemical and biochemical modifications to improve their ability to absorb and retain large amounts of liquids. In the present paper, a new process has been used to overcome the side effects of radical polymerization in the manufacture of conventional polyacrylate superabsorbents (SAPs). Tragacanth gum (TG) was selected to prepare a new superabsorbent material (CMTG-GA) based on carboxymethyl tragacanth (CMTG) crosslinked with glutaraldehyde (GA). The characterization of the polymer was carried out by FTIR, TGA, XRD, and SEM. The effect of the amount of crosslinking agent and the pH on the water absorption capacity was also examined. Subsequently, swelling studies were performed using free swelling capacity (FSC) and centrifuge retention capacity (CRC) techniques in distilled water, tap water, and saline solution. The results showed that the CRC of the new material is not less than 42.1 g/g, which was observed for a ratio of 20% by weight of GA to CMTG. Likewise, the maximum absorption results were 43.9 and 32.14 g/g, respectively, for FSC and CRC at pH 8.0. In addition, a comparison of the swelling capacities of the synthesized product with a commercial SAP extracted from a baby diaper, well known in the Moroccan market, showed that the performances were very similar.

Two natural compounds - a benzofuran and a phenylpropane - from Artemisia dracunculus.

The structure elucidation of three metabolites herniarin (7-methoxy-2H-chromen-2-one, 1), phytoalexin (5-acetyl-6-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran, 2), and prestragol (3-(4'-methoxyphenyl)-prop-1,2-diol, 3) isolated from Artemisia dracunculus was determined on the basis of 1D, 2D NMR methods and by an X-ray crystallographic determination.

Health assessment of the Arab American community in southwest Brooklyn.

Data on Arab American health is lacking nationwide. This survey of the Arab American community in southwest Brooklyn assessed perceptions of health status, needs, behaviors, and access to services. Bilingual interviewers administered a structured survey to community members in public gathering places. Of 353 surveyed, 43% were men and 57% women, most spoke Arabic and were Muslim, and most had moved to the U.S. after 1990. One quarter were unemployed. Over 50% reported household incomes below federal poverty level. Nearly 30% had no health insurance. 58% reported choosing their health care venue based on language considerations. 43% reported problems in getting health care, including ability to pay, language barriers, and immigration. 42% of men, and 8% of women reported current smoking. Almost half of respondents never exercised. Rates of poverty, lack of health insurance, and smoking in men are cause for concern and were high even for immigrant groups.