Abstract: In a bid to discovering novel antibiotics to combat growing trend of multi-drug resistance strains of Salmonella typhi, 48 new pyridine derivatives with significant inhibitory activities against the aforementioned bacterium were subjected to molecular docking against DNA gyrase protease of the bacterium, drug likeness evaluation and pharmacokinetics profiling. All the 48 leads displayed better binding affinity values when compared with Amoxicillin, Ciprofloxacin, Ceftriaxone, Ampicillin, and chloramphenicol, the standard antibiotics used herein for quality assurance. Furthermore, the majority of the compounds were, however, screened out due to their poor pharmacokinetics profiles and drug-likeness. Only five compounds emerged as the most promising leads and they include C4 with binding affinity of -8.0 kcal/mol, C8 (-8.6 kcal/mol), C9 (-8.1 kcal/mol), C26 (-8.3 kcal/mol), and C27 (-8.0 kcal/mol). These compounds not only displayed better binding affinity when compared with the reference antibiotics but also exhibit different modes of interactions with the target protease of the bacterium making them more potent and drug like. Toxicity evaluation of the leads also revealed that the compounds are neither tumorigenic nor mutagenic. In view of the excellent binding affinity, high pharmacokinetics profile and positive drug-likeness of the novel ligands, we recommend these promising compounds for in vitro and in vivo studies in order to discover novel antibiotics that could curb the dangerous trend of multiple drug resistance by Salmonella typhi.

Abstract: Under solvent-free conditions, a simple and efficient procedure has been developed for the Michael addition reaction of active methylene compounds to β-nitrostyrenes. The resulting Michael adducts are efficiently converted into functionalized pyrazole derivatives with hydrazine hydrate in excellent yields. All the compounds were well characterized by spectroscopic techniques.

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Abstract: Fused heterocyclic derivatives have become an important scaffold nowadays, which could be used as a template in drug development and medicinal chemistry. Benzimidazole moiety is an imperious aromatic heterocycle which is frequently present in naturally occurring products such as purines, vitamin B 12 and histidine as well as synthesized bioactive compounds, indomethacin and albendazole, for example. This study comprises widespread and comprehensive literature analysis on chemical reactivity and biological properties associated with Benzimidazole containing molecules. Benzimidazole ring structure possesses an extensive variety of pharmacological activities in several medications of therapeutic interest against a variety of diseases such as hypertension, malaria, cancer, microbial diseases, inflammatory disorders, etc. Furthermore, this fused heterocycle benzimidazole core might interact with various anions and cations in addition to biomolecules over different reactions in the human body, therefore exhibiting wide-ranging biological activities such as antineoplastic, antibacterial and antifungal, anti-inflammatory and analgesic, antihypertensive, antiviral and antidepressant. In this review, we are focusing on the chemistry and recent biological activities, designing approaches, and SAR (structure-activity relationship) data of different benzimidazole-based analogues during the past years.

Abstract: Heavy metals contamination of water is a serious and complex environmental problem due to rapid industrialization, bioaccumulation and non-degradability. Therefore, the reuse of agricultural waste in the process of purifying water from pollutants is an attractive and promising method. Almost inexpensive materials are used to purify water, thus achieving the desired economic and environmental goal. In this study banana peel (BP) was used before and after modification by 0.1M sulphuric acid (H₂SO₄) to enhance the removal of Zinc Zn(II), Lead Pb(II) and Nickel Ni(II). The effect of various parameters was studied Such as pH, contact time, adsorbent dosage and initial metal ion concentration at 5 ppm. All these parameters were studied in batch experiments for a comparative study. The removal percentage was found to be 84% Zn (II),78%Pb (II) and 72% Ni (II) before modification and 92% Zn (II) , 94% Pb (II) and 96% Ni (II) after modification at initial concentration of 5 ppm. The data obtained from sorption isotherms were described with Langmuir and Freundlich isotherm models but were found to be well fitted for the Langmuir model. The correlation coefficient values R² for Langmuir were at the range (0.996-0.999) while that for Freundlich were at the range (0.912-0.972). The rate of adsorption follows Pseudo-second-order kinetics. This work proved the high banana peels efficiency as an adsorbent agent for heavy metals removal from aqueous solutions.

Abstract: Metal complexes of [2-(2-hydroxynaphthalen-1-ylazo)-pyridin-3-ol] are derived from 2-amino-3-hydroxypyridine and β-naphthol was synthesized and characterized by thermal, spectral and analytical tools. The ligand was reacted with Mn(II), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II) in 1:2 stoichiometry. The IR spectra confirms the azo ligand coordination to metal ions via azo nitrogen and phenolic oxygen of pyridine after deprotonation. Both IR and 1HNMR spectra recorded involvement of deprotonated hydroxyl groups with proton displacement. The magnified fluorescence was shown by Mn(II) and Ni(II) complexes. None of the prepared ligands or complexes show any NLO activity with KDP as standard. The DNA cleavage and anticancerous activities done. The influence of zinc chelates on cure characteristics of rubber compounds was estimated based on rheometer measurements. The ligand and metal complexes are tested in vitro against some bacteria and fungi species. The antioxidant activities, DNA cleavage and anticancerous activities done. Ligand and its complexes catalysed cleavage of DNA.

Abstract: A series of piperazine-based phthalimide derivatives 5 (a-l) were synthesized and extensively characterized using a variety of spectrum methods, including LC-MS, ¹H-NMR, ¹³C-NMR, and FT-IR. All the derivatives were examined for their physicochemical, pharmacokinetic, bio-activity score, and PASS analysis. The 5e piperazine-based phthalimide derivative demonstrated promising antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) in the in vitro antibacterial studies. In comparison to streptomycin and bacitracin (10 µg/mL), the minimum inhibitory concentration of ^5e against MRSA was discovered to be 45±0.15 micro g/ml. The anti-MRSA activity was validated with membrane damage studies by using SEM, and in silico docking studies were against 3VMT and 6FTB proteins of MRSA. In the toxicity study, ^5e derivatives were evaluated against L6 cell lines. The results of the studies show the synthesized 2-(2-(4-((4-chlorophenyl) sulfonyl) piperazin-1-yl) ethyl) isoindoline-1,3-dione (^5e) can be used for the development of anti-MRSA drugs.

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Abstract: The present paper elicits the zinc oxide nanoparticles-assisted synthesis of a new series of seven-membered 1,4-diazepine heterocyclic compounds as potent lead scaffolds. Structures of synthesized compounds were corroborated using spectroanalytical techniques viz, FT-IR, 1H, ₁₃C NMR, Mass, and elemental analysis. Also, Field emission scanning electron microscopy (FE-SEM), Transmission electron microscopy (TEM), Energy dispersive x-ray analysis (EDAX), powder X-ray diffraction (PXRD), and Fourier transform infrared spectroscopy (FT-IR) were used to establish the structure and morphology of the synthesized nanocatalyst. The clean workup procedure, high to excellent yields, relatively short reaction times, and high atom economy are the incredible advantages associated with the protocol.

Abstract: The chemistry of Schiff base has received remarkable attention in different applications, both organic synthesis and industries. Over the past few years many reports have been on the synthesis, characterization and application of vanadium Schiff base complexes. However, heterogeneous vanadium Schiff base catalysts are active for various oxidation reactions, making catalytic oxidation of hydrocarbons a great interest. This review summarizes the recent development of organic substrate oxidation with heterogeneous vanadium Schiff base catalysts.

Abstract: Micro/mesopore composite catalysts containing platinum with HZSM-5 zeolite and three different silicate mesopores (SBA-3, KIT-6, and KCC-1) were prepared to investigate the influence of different silicate mesopores in the isomerization reaction of n-heptane at the temperature of 200-350 °C The structural characteristics and morphology of the prepared catalysts were studied by various methods such as XRD, FT-IR, N2 adsorption-desorption, XRF, and SEM. The obtained results indicate that the prepared catalysts have high conversion and high selectivity of multi-branched isomers compared to mono-branched isomers and low development of aromatic compounds. The most suitable results and selectivity were obtained in the n-heptane isomerization reaction related to the Pt/HZSM-5-SBA-3 catalyst.

Abstract: This work was designed to study the effect of major drains, such as El Rahawy, on the Nile's water quality over time. The data in this study includes six years of physical and chemical variables data, starting from 2015 to 2020, covering three different water streams. The present results showed that the Rosetta branch and Khandaq sharky canal were directly affected by the agricultural drainage of the Rahway drain, with the change over time for the worse. Rayah El Nasery canal enjoyed complete independence from the negative impact of the drain while maintaining the quality at an appropriate level over time. The study predicts a decline in the water quality of the Rosetta branch in the future and recommends exerting more efforts to treat all pollutants that are discharged on the Nile and raise the efficiency of the Rahawy drain.

Abstract: Proficient routes were devised for coupling different aromatic/aliphatic acids with amines to form amide linkage using various catalysts. Under the optimized reaction conditions, highest conversion was possible without formation of any by-products. All synthesized compounds were purified using column chromatography and characterized by mass spectrometry, nuclear magnetic resonance spectrometry and liquid chromatography-mass spectrometric analysis.

Abstract: The Nile River is an important natural and exclusive source of fresh water in Egypt. Water samples were taken monthly from twelve sites from 2015 to 2020 in El Beheira Governorate and eighteen physicochemical parameters were measured. The results show that the Rahawy drain recorded the highest values for most of the physicochemical parameters. The HPI and MI indicators in Rahawy drain were higher (70 % & 100 %) than in other sites, especially in the summer and winter seasons. The Rahawy WQI values were classified as poor quality. The IWQI results indicate that the water quality for the Rahawy was within the "severe restriction" class, with many restrictions to be used in agriculture. The water quality of the Nile River in the south of Egypt is better than that of the north and the water quality recovery takes more time and distance.

Abstract: A series of benzofuran derivatives compounds have been designed and synthesized. Here, Benzofuran linked with pyridinone compounds is reported. The desired compounds were prepared by using 2-nitrosalisaldehydnitrile (1). After, this is treated with chloroacetone, which results in the formation of 1-(3-amino-5-nitro-1-benzofuran-2-yl) ethanone (2). Later the 3a-b is produced by a reaction of acetylation and benzylation on compound 2 respectively. The alkylation of compounds 4a-b react with sodium hydroxide, we get new pyridinone compounds. All the synthesized compounds were characterized by IR, ¹H NMR, and GCM. Further, these have been screened for their antimicrobial, and antioxidant activity. Along with this activity reference we design drug discovery of Molecular docking study by using different computational software.

Abstract: Wide range of 2,4,5-trisubstituted imidazoles were synthesized using eco-friendly, readily available, inexpensive Zn(OAc)₂•2H₂O (5 mol%) under solvent-free conditions in moderate to excellent yields by condensation from aldehyde, ammonium acetate and benzil at 70 0C. The optimized reaction parameters were successfully applied for the synthesis of divergent 1,2,4,5-tetrasubstitued imidazoles using aromatic amine as fourth component. All the imidazole derivatives were sufficiently characterized by IR, NMR and Mass spectral analyses.

Abstract: Herbicides used on a regular basis could endanger non-target species like earthworms. The aim of this work was to test the toxic effect of atrazine and metribuzin on Aporrectodea caliginosa by filter paper contact and soil mixing techniques. Atrazine had the highest intrinsic toxicity to earthworms, with LC₅₀ of 0.026 µg mL^-1 after 72 hr of treatment. While the LC₅₀ of metribuzin was 0.063 µg mL^-1 after 72 hr by filter paper contact test. LC50 was reduced from 11.121 to 3.118 and 164.824 to 19.113 μg g soil^-1 in clay soil, from 32.221 to 17.33 and 324.141 to 41.028 μg g soil^-1 in soil (1:1) and from 41.234 to 30.804 and 462.255 to 70.902 μg g soil^-1 in sandy clay loam soil of atrazine and metribuzin after 5 and 10 day. Generally, atrazine is more toxic than metribuzin in both tests.

Abstract: In the present work the synthesis of 4-phenyl-2, 6-di (thiazol-2-yl) pyridine copper chloride (abbreviated as Cu-DTPy) complex using copper (II) chloride and 2, 6-di (thiazol-2-yl) pyridine has been carried out. The complex has been specified by UV-Vis, FT-IR, CHNS and ESI-MS methods of analysis. The synthesized copper complex has been used as catalyst in the oxidation of p-aminophenol using hexacyanoferrate (III) ions as an oxidant in aqueous alkaline medium by kinetic-spectrophotometric method. This experimental work was carried out at optimum pH 11.0 and temperature 25ºC. The variation of effect of concentration of p-aminophenol (abbreviated as PAP), hexacyanoferrate (III) ions, and Cu-DTPy catalyst on reaction rate has been studied. Thermodynamic parameters such as free energy of activation, activation energy, enthalpy and frequency factor have been evaluated with the change in rate of the reaction at four disparate temperatures i.e. 25-40ᵒC. The oxidation products have been identified by FT-IR and ESI-MS spectroscopic analytical techniques. The major product of this reaction is NN’-bis-(p-hydroxyphenyl)-2-hydroxy-5-amino-1,4-benzoquinone di-imine. Thus, this method is highly efficient and environmentally safe to remove PAP from polluted water resources.

Abstract: A review of the literature, multiple authors in order to systematize information on the effect of temperature in the range of 25-42 ° C on blood proteins, to conduct further studies of the effect of temperature on the stability of fibrinogen molecules in aqueous solution. Study of works on the determination of conformation and stability of protein molecules in the temperature range of living organisms.

Abstract: The soil type and temperature are considered important parameters that can influence the rates and equilibria of different environmental processes. Therefore, the adsorption and desorption isotherms of fipronil in clay loam, clay, sandy loam, sandy clay loam, sand and loamy sand soils at 25 and 50˚C was studied. The amount of fipronil adsorbed and desorbed by different soils was significantly influenced by the temperature. Adsorption was higher in clay loam, clay, sandy clay loam and sandy soil at 25°C, while sand soil and loamy sand soil at 50°C. The non-desorbed amount was greater at 25°C in different types of soil except for clay loam soil. The negative ΔG˚ indicated that the adsorption/desorption in different types of soil was spontaneous at different temperatures. The value of standard enthalpy change (ΔH˚) was positive in clay soil, sandy loam soil, sandy clay loam soil and loamy sand soil for adsorption and sandy loam soil, sand soil and loamy sand soil for desorption. Moreover, the standard entropy change (ΔS˚) was negative in soils for adsorption and desorption isotherms except clay loam soil. Adsorption and desorption isotherms trends as well as the values of the correlation coefficients indicated that the adsorption and desorption isotherms of fipronil in tested soils were fitted to the Freundlich model because the correlation coefficient is very close to 0.999.

Abstract: In Egypt, the request for salt fish products has been increasing during many feasts because it is one of Egypt's favorite foods. It has been reported that in certain seasons, these products cause toxicity and even death. Most fish poisonings around the world are known to be caused by elevated histamine levels. Thus, the study assessed the histamine levels of herring and fesikh samples available on the market and established the safety of these products with recommendations for various treatments that may inhibit the production of histamine in herring and fesikh through bacteria and enzyme production. Before manufacturing herring and fesikh, the fresh fish is soaked for one hour in a modified pH solution of 4 by vinegar with the addition of natural substances individually or in combination (such as garlic, onion, hot pepper, or aloe vera) or some chemicals singly (such as edta, nisin, h2o2, formic acid, and so2). The levels of histamine in herring (111 to 138 mg/kg) and fesikh (214 to 279 mg/kg) were unsafe in marketable samples. The histamine levels of herring and fesikh in proposed treatments were safe since they did not exceed 26 mg/kg after 30 days of cold storage for herring or 45 mg/kg after maturity of fesikh. The proposed treatments enhanced greatly herring and fesikh organoleptic qualities, especially those containing natural ingredients, such as garlic, hot pepper, or their mixture beside onion, which are more accepted treatments.

Abstract: The aim of this study was the investigation of how adsorbents made from Leucaena leucocephala (L. Leu) leaf and bark materials were effective in treating wastewater containing methyl red dye (MeReD). The functional groups in the phytochemical elements from the bark and leaves of L.Leu offer active surface sites and enable the adsorption mechanism. The investigations were done in batch mode. Contact time, adsorbent dose concentration, temperature, pH, and initial MeReD concentration were all examined as significant parameters impacting the sorption process. The study found that significant MeReD removal efficiency was achieved after 90 min of contact time, pH 4.0 units, 1.2 gm/L adsorbent dose concentration, 100 ppm initial MeReD quantity, and 30 oC temperature. The developed adsorbents were applied to samples gathered from dye companies in Hyderabad and Guntur. The extraction of MeReD (81.2% to 90.0%) from untreated wastewater contaminated with MeReD using developed adsorbents was very efficient.

Abstract: Single crystal X-ray diffraction is the only experimental technique available to elucidate the complete three-dimensional structure of the samples at molecular and atomic levels. But this technique demands defect-free single crystals. Growing good quality single crystals which are suitable to collect X-ray intensity data is an art rather than science. Among the various crystal growth methods, the most effective and commonly used is the slow evaporation method. Using this method, defect-free single crystals of the ground mixture of gallic acid (GA) and butyramide (BU) taken in a 1:1 molar ratio are obtained. The compound was subjected to experimental characterizations like; PXRD, FTIR, SCXRD, and TGA. Further, these results were utilized in the computational characterizations namely, Hirshfeld surface analysis, interaction energy calculations, DFT studies, and docking studies. Structural characterization revealed that the GA-BU compound was crystallized as a cocrystal hydrate with 2:1:1 stoichiometry in a monoclinic crystal system and P21/n space group. Structural studies exposed the presence of various inter and intramolecular hydrogen bond interactions, ring synthons, DDAA environment of the water molecule, and π ... π stacking interactions. The contribution of the several close contacts to the crystal structure, the influence of different interaction energies in the packing, the HOMO-LUMO energy gap, and the location of reactive sites were realized through computational studies. Further, a molecular docking study has been performed to check the antiviral activity of the title compound against COVID-19.