Biodiesel synthesis from chicken feather meal using S/AlMCM-41 catalyst and engine performance analysis.

In this study, Sulphated/AlMCM-41 (S/AlMCM-41) catalysts were synthesized and used to produce biodiesel from CFMO. Different percentages of S/AlMCM-41 catalysts were prepared and characterized by X-ray diffraction, BET studies, TPD, and SEM-EDS analysis. Sulphur incorporation to the MCM framework though reduced the surface area, and pore volume of the catalyst, sufficient acidity were produced in the catalyst surface. The existence of functional groups and the composition of the biodiesel obtained was analysed by FTIR and GC-MS. S/AlMCM-41 (80%) catalyst presented a high catalytic activity with maximum biodiesel conversion % when compared to other variants. The bio-ester produced from CFMO with S/AlMCM-41 (80%) catalyst possessed the higher calorific value of 50 MJ/kg and flashpoint of 153 °C and other properties analogous to the standard biodiesel. The engine performance was examined for biodiesel blends with neat diesel, where biodiesel blends performed better than neat diesel. The exhaust gas emission studies also highlighted that the obtained biodiesel showed emission characteristics similar to the standard biodiesel, whereas marginally higher emission for CO and CO2 of about 2.2 and 7.9% was reported.

A comparative study of novel ruthenium(III) and iron(III) complexes containing uracil; docking and biological studies.

Structural and biological studies were conducted on the novel complexes [Fe(U)2(H2O)2]Cl3 (FeU) and [Ru(U)2(H2O)2]Cl3 (RuU) (U = 5,6-Diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione) to develop an anticancer drug candidate. The two complexes have been synthesized and characterized. Based on our findings, these complexes have octahedral geometry. The DNA-binding study proved that both complexes coordinated with CT-DNA. The docking study confirmed the potency of both complexes in downregulating the topoisomerase I protein through their high binding affinity. Biological studies have established that both complexes can act as potent anticancer agents against three cancer cell lines. RuU or FeU complexes induce apoptosis in breast cancer cells by increasing caspase9 protein and inhibiting proliferating cell nuclear antigen (PCNA) activity. In addition, both complexes down-regulate topoisomerase I expression in breast cancer cells. Therefore, the RuU and FeU complexes' anticancer activities were mediated via both apoptosis induction and topoisomerase I down-regulation. In conclusion, both complexes have dual anticancer activity pathways that may be responsible for the selective cytotoxicity of the complexes. This makes them more suitable for the development of novel cancer treatment strategies.

Therapeutic antischizophrenic activity of prodigiosin and selenium co-supplementation against amphetamine hydrochloride-induced behavioural changes and oxidative, inflammatory, and apoptotic challenges in rats.

Schizophrenia (SCZ), a multifactorial neuropsychiatric disorder, is treated with inefficient antipsychotics and linked to poor treatment outcomes. This study, therefore, investigated the combined administration of prodigiosin (PDG) and selenium (Na2SeO3) against SCZ induced by amphetamine (AMPH) in rats. Animals were allocated into four groups corresponding to their respective 7-day treatments: control, AMPH (2 mg/kg), PDG (300 mg/kg) + Na2SeO3 (2 mg/kg), and AMPH + PDG + Na2SeO3. The model group exhibited biochemical, molecular, and histopathological changes similar to those of the SCZ group. Contrastingly, co-administration of PDG and Na2SeO3 significantly increased the time for social interaction and decreased AChE and dopamine. It also downregulated the gene expression of NMDAR1 and restored neurotrophin (BDNF and NGF) levels. Further, PDG combined with Na2SeO3 improved the antioxidant defence of the hippocampus by boosting the activities of SOD, CAT, GPx, and GR. These findings were accompanied by an increased GSH, alongside decreased MDA and NO levels. Furthermore, schizophrenic rats having received PDG and Na2SeO3 displayed markedly lower IL-1ß and TNF-α levels compared to the model group. Interestingly, remarkable declines in the Bax (pro-apoptotic) and increases in Bcl-2 (anti-apoptotic) levels were observed in the SCZ group that received PDG and Na2SeO3. The hippocampal histological examination confirmed these changes. Collectively, these findings show that the co-administration of PDG and Na2SeO3 may have a promising therapeutic effect for SCZ. This is mediated by mechanisms related to the modulation of cholinergic, dopaminergic, and glutaric neurotransmission and neurotrophic factors, alongside the suppression of oxidative damage, neuroinflammation, and apoptosis machinery.

Neuroprotective efficacy of the bacterial metabolite, prodigiosin, against aluminium chloride-induced neurochemical alternations associated with Alzheimer's disease murine model: Involvement of Nrf2/HO-1/NF-κB signaling.

Prodigiosin (PDG) is a bacterial metabolite with numerous biological and pharmaceutical properties. Exposure to aluminium is considered a root etiological factor in the pathological progress of Alzheimer's disease (AD). Here, in this investigation, we explored the neuroprotective potential of PDG against aluminium chloride (AlCl3 )-mediated AD-like neurological alterations in rats. For this purpose, rats were gavaged either AlCl3 (100 mg/kg), PDG (300 mg/kg), or both for 42 days. As a result of the analyzes performed on the hippocampal tissue, it was observed that AlCl3 induced biochemical, molecular, and histopathological changes like those related to AD. PDG pre-treatment significantly decreased acetylcholinesterase activity and restored the levels of brain-derived neurotrophic factor, monoamines (dopamine, norepinephrine, and serotonin), and transmembrane protein (Na+ /K+ -ATPase). Furthermore, PDG boosted the hippocampal antioxidant capacity, as shown by the increased superoxide dismutase, catalase, glutathione peroxidase, glutathione reductase, and glutathione contents. These findings were accompanied by decreases in malondialdehyde and nitric oxide levels. The antioxidant effect may promote the upregulation of the expression of antioxidant genes (Nrf2 and HO-1). Moreover, PDG exerted notable anti-inflammatory effects via the lessening of interleukin-1 beta, tumor necrosis factor-alpha, cyclooxygenase-2, nuclear factor kappa B, and decreases in the gene expression of inducible nitric oxide synthase. In addition, noteworthy decreases in pro-apoptotic (Bax and caspase-3) levels and increases in anti-apoptotic (Bcl-2) biomarkers suggested an anti-apoptotic effect of PDG. In support, the hippocampal histological examination validated the aforementioned changes. To summarize, the promising neuromodulatory, antioxidative, anti-inflammatory, and anti-apoptotic activities of PDG establish it as a potent therapeutic option for AD.

Behavior of Silica Nanoparticles Synthesized from Rice Husk Ash by the Sol-Gel Method as a Photocatalytic and Antibacterial Agent.

Silica nanoparticles (SiO2 NPs) are one of the most well-studied inorganic nanoparticles for many applications. They offer the advantages of tunable size, biocompatibility, porous structure, and larger surface area. Thus, in this study, a high yield of SiO2 NPs was produced via the chemical treatment of rice husk ash by the sol-gel method. Characteristics of the prepared SiO2 NPs were validated using different characterization techniques. Accordingly, the phase, chemical composition, morphological, and spectroscopic properties of the prepared sample were studied. The average particle size of the SiO2 NPs was found to be approximately 60-80 nm and the surface area was 78.52 m²/g. The prepared SiO2 NPs were examined as photocatalysts for the degradation of methyl orange (MO) dye under UV irradiation. It was found that the intensity of the characteristic absorption band of MO decreased gradually with exposure time increasing, which means the successful photodegradation of MO by SiO2 NPs. Moreover, the antibacterial activity of obtained SiO2 NPs was investigated by counting the coliform bacteria in the surface water using the most probable number (MPN) index method. The results revealed that the MPN of coliform bacteria untreated and treated by SiO2 NPs was estimated to be 170 CFU/100 mL and 10 CFU/100 mL, respectively, resulting in bacterial growth inhibition of 94.12%.

Cell Cycle Arrest and Apoptosis-Inducing Ability of Benzimidazole Derivatives: Design, Synthesis, Docking, and Biological Evaluation.

In the current study, new benzimidazole-based 1,3,4-oxadiazole derivatives have been synthesized and characterized by NMR, IR, MS, and elemental analysis. The final compounds were screened for cytotoxicity against MDA-MB-231, SKOV3, and A549 cell lines and EGFR for inhibitory activities. Compounds 10 and 13 were found to be the most active against all the tested cell lines, comparable to doxorubicin, and exhibited significant inhibition on EGFR kinase, with IC50 0.33 and 0.38 µM, respectively, comparable to erlotinib (IC50 0.39 µM). Furthermore, these two compounds effectively suppressed cell cycle progression and induced cell apoptosis in MDA-MB-231, SKOV3, and A549 cell lines. The docking studies revealed that these compounds showed interactions similar to erlotinib at the EGFR site. It can be concluded that the synthesized molecules effectively inhibit EGFR, can arrest the cell cycle, and may trigger apoptosis and therefore, could be used as lead molecules in the development of new anticancer agents targeting EGFR kinase.

Economic and fast electro-flotation extraction of heavy metals from wastewater.

Fast electroflotation extraction of heavy metals from wastewater is described. The results of experimental investigations of the extraction of iron, aluminium and chromium hydroxides from aqueous solutions in the presence of surfactants of various natures and ions of calcium by electroflotation are presented. It was found that the presence of Ca2+ in the solution at a concentration of 0.5 g/L reduced the degree of electroflotation extraction of Al(OH)3, Fe(OH)3, Cr(OH)3 regardless of the nature of the electrolyte. The addition of surfactants in the system in the presence of Ca2+ increased the amount of extraction of the dispersed phase. The greatest effect is achieved with the help of anionic surfactant sodium dodecyl sulphate, while the degree of extraction reached 98%. The high efficiency of the process of electroflotation extraction of the dispersed phase was due to the hydrophobization of the particle surface owing to the adsorption of surfactants on the surface of hydroxides. The recent method is useful to treat wastewater contaminated with aluminium, iron and chromium metal ions. The reason is that this method is very fast working within 20 min; Moreover, pH 7.0 working made this method ideal for utilisation in natural water treatment economically.

Metal Oxide Heterojunction for Photocatalytic Activities.

There is a significant global demand for improvements in synthesis techniques and their optimal characteristics, especially for industrial-scale applications. Sol-gel-based solution combustion synthesis (SG-SCS) is a simple method to produce ordered porous materials. In this regard, Pearson's hard and soft acids and bases theory assists in selecting host-dopant reactivity to form a proper heterojunction. The formation of a heterojunction also changes the essential properties of the materials, improving photocatalysis via charge transfer or synergistic activities. A calcination temperature of 500 °C is ideal for this process based on the results of the stability assessment via a differential thermogravimetry ratio analysis (DTG). The nanoscale dimensions of the nanoparticles (NPs) and nanocomposites (NCs) generated were validated using X-ray diffraction and high-resolution transmission electron microscopy (HRTEM). Furthermore, the scanning electron microscopy micrographs and BET analyses confirmed the porosity nature of the materials. HRTEM, X-ray photoelectron spectroscopy, and energy-dispersive X-ray investigations established the materials composition. The study found that NCs degraded the acid orange 8 (AO8) color more efficiently than bare ZnO.

Selenium Nanoparticles with Prodigiosin Rescue Hippocampal Damage Associated with Epileptic Seizures Induced by Pentylenetetrazole in Rats.

BACKGROUND: Prodigiosin (PDG) is a red pigment synthesized by bacterial species with important pharmaceutical and biological activities. Here, we investigated the neuroprotective and anticonvulsant activities of green biosynthesized selenium formulations with PDG (SeNPs-PDG) versus pentylenetetrazole (PTZ)-induced epileptic seizures. METHODS: Rats were assigned into six experimental groups: control; PTZ (60 mg/kg, epileptic model); sodium valproate (200 mg/kg) + PTZ; PDG (300 mg/kg) + PTZ; sodium selenite (0.5 mg/kg) + PTZ; and SeNPs-PDG (0.5 mg/kg) + PTZ. The treatment duration is extended to 28 days. RESULTS: SeNPs-PDG pre-treatment delayed seizures onset and reduced duration upon PTZ injection. Additionally, SeNPs-PDG enhanced the antioxidant capacity of hippocampal tissue by activating the expression of nuclear factor erythroid 2-related factor 2 and innate antioxidants (glutathione and glutathione derivatives, in addition to superoxide dismutase and catalase) and decreasing the levels of pro-oxidants (lipoperoxidation products and nitric oxide). SeNPs-PDG administration inhibited inflammatory reactions associated with epileptic seizure development by suppressing the production and activity of glial fibrillary acidic protein and pro-inflammatory mediators, including interleukin-1 beta, tumor necrosis factor-alpha, cyclooxygenase-2, inducible nitric oxide synthase, and nuclear factor kappa B. Moreover, SeNPs-PDG protected against hippocampal cell loss following PTZ injection by decreasing the levels of cytosolic cytochrome c, Bax, and caspase-3 and enhancing the expression of anti-apoptotic Bcl-2. Interestingly, SeNPs-PDG restored the PTZ-induced imbalance between excitatory and inhibitory amino acids and improved monoaminergic and cholinergic transmission. CONCLUSIONS: These promising antioxidative, anti-inflammatory, anti-apoptotic, and neuromodulatory activities indicate that SeNPs-PDG might serve as a naturally derived anticonvulsant agent.

Thiolated Chitosan Microneedle Patch of Levosulpiride from Fabrication, Characterization to Bioavailability Enhancement Approach.

In this study, a first attempt has been made to deliver levosulpiride transdermally through a thiolated chitosan microneedle patch (TC-MNP). Levosulpiride is slowly and weakly absorbed from the gastrointestinal tract with an oral bioavailability of less than 25% and short half-life of about 6 h. In order to enhance its bioavailability, levosulpiride-loaded thiolated chitosan microneedle patches (LS-TC-MNPs) were fabricated. Firstly, thiolated chitosan was synthesized and characterized by nuclear magnetic resonance (1HNMR) spectroscopy, attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, differential scanning calorimetry (DSC), and X-ray diffraction (XRD). Thiolated chitosan has been used in different drug delivery systems; herein, thiolated chitosan has been used for the transdermal delivery of LS. LS-TC-MNPs were fabricated from different concentrations of thiolated chitosan solution. Furthermore, the levosulpiride-loaded thiolated chitosan microneedle patch (LS-TC-MNP) was characterized by FTIR spectroscopic analysis, scanning electron microscopy (SEM) study, penetration ability, tensile strength, moisture content, patch thickness, and elongation test. LS-TC-MNP fabricated with 3% thiolated chitosan solution was found to have the best tensile strength, moisture content, patch thickness, elongation, drug-loading efficiency, and drug content. Thiolated chitosan is biodegradable, nontoxic and has good absorption and swelling in the skin. LS-TC-MNP-3 consists of 100 needles in 10 rows each with 10 needles. The length of each microneedle was 575 µm; they were pyramidal in shape, with sharp pointed ends and a base diameter of 200 µm. The microneedle patch (LS-TC-MNP-3) resulted in-vitro drug release of 65% up to 48 h, ex vivo permeation of 63.6%, with good skin biocompatibility and enhanced in-vivo pharmacokinetics (AUC = 986 µg/mL·h, Cmax = 24.5 µg/mL) as compared to oral LS dispersion (AUC = 3.2 µg/mL·h, Cmax = 0.5 µg/mL). Based on the above results, LS-TC-MNP-3 seems to be a promising strategy for enhancing the bioavailability of levosulpiride.

Characterization of various acrylate based artificial teeth for denture fabrication.

Acrylic resins-based artificial teeth are frequently used for the fabrication of dentures has and contribute a very strong share in the global market. However, the scientific literature reporting the comparative analysis data of various artificial teeth is scarce. Focusing on that, the present study investigated various types of commercially available artificial teeth, composed of polymethyl methacrylate (PMMA). Artificial teeth are characterized for chemical analysis, morphological features, thermal analysis, and mechanical properties (surface hardness, compressive strength). Different types of artificial teeth showed distinct mechanical (compression strength, Vickers hardness) and thermal properties (thermal gravimetric analysis) which may be attributed to the difference in the content of PMMA and type and quantity of different fillers in their composition. Thermogravimetric analysis (TGA) results exhibited that vinyl end groups of PMMA degraded above 200 °C, whereas 340-400 °C maximum degradation temperature was measured by differential thermal analysis (DTA) for all samples. Crisma brand showed the highest compressive strength and young modulus (88.6 MPa and 1654 MPa) while the lowest value of Vickers hardness was demonstrated by Pigeon and Vital brands. Scanning electron microscope (SEM) photographs showed that Crisma, Pigeon, and Vital exhibited characteristics of a brittle fracture; however, Artis and Well bite brands contained elongated voids on their surfaces. According to the mechanical analysis and SEM data, Well bite teeth showed a significantly higher mechanical strength compared to other groups. However, no considerable difference was observed in Vickers hardness of all groups. Graphical abstract.

Microplastics pollution in salt pans from the Maheshkhali Channel, Bangladesh.

Microplastics (MP) were recognized as an emergent pollution problem due to their ubiquitous nature and bioaccumulative potential. Those present in salt for consumption could represent a human exposure route through dietary uptake. The current study, conducted in Bangladesh, reports microplastics contamination in coarse salt prepared for human consumption. Sea salt samples were collected from eight representative salt pans located in the country's largest salt farming area, in the Maheshkhali Channel, along the Bay of Bengal. Microplastics were detected in all samples, with mean concentrations ranging from 78 ± 9.33 to 137 ± 21.70 particles kg-1, mostly white and ranging in size from 500-1000 µm. The prevalent types were: fragments (48%) > films (22%) > fibers (15%) > granules and lines (both 9%). Fourier transform mid-IR and near-IR spectra (FT-MIR-NIR) analysis registered terephthalate (48%), polypropylene (20%), polyethylene (17%), and polystyrene (15%) in all samples. These results contribute to the MP's pollution knowledge in sea salts to understand and reduce this significant human exposure route and environmental pollution source in the future.

Enhancement of Ceramics Based Red-Clay by Bulk and Nano Metal Oxides for Photon Shielding Features.

We prepared red clays by introducing different percentages of PbO, Bi2O3, and CdO. In order to understand how the introduction of these oxides into red clay influences its attenuation ability, the mass attenuation coefficient of the clays was experimentally measured in a lab using an HPGe detector. The theoretical shielding capability of the material present was obtained using XCOM to verify the accuracy of the experimental results. We found that the experimental and theoretical values agree to a very high degree of precision. The effective atomic number (Zeff) of pure red clay, and red clay with the three metal oxides was determined. The pure red clay had the lowest Zeff of the tested samples, which means that introducing any of these three oxides into the clay will greatly enhance its Zeff, and consequently its attenuation capability. Additionally, the Zeff for red clay with 10 wt% CdO is lower than the Zeff of red clay with 10 wt% Bi2O3 and PbO. We also prepared red clay using 10 wt% CdO nanoparticles and compared its attenuation ability with the red clay prepared with 10 wt% PbO, Bi2O3, and CdO microparticles. We found that the MAC of the red clay with 10 wt% nano-CdO was higher than the MAC of the clay with microparticle samples. Accordingly, nanoparticles could be a useful way to enhance the shielding ability of current radiation shielding materials.

Macroalgae in biomonitoring of metal pollution in the Bay of Bengal coastal waters of Cox's Bazar and surrounding areas.

Although coastal water marine algae have been popularly used by others as indicators of heavy metal pollution, data within the Bay of Bengal for the estuarine Cox's Bazar region and Saint Martin's Island has remained scarce. Using marine algae, the study herein forms an effort in biomonitoring of metal contamination in the aforementioned Bangladesh areas. A total of 10 seaweed species were collected, including edible varieties, analyzed for metal levels through the use of the technique of EDXRF. From greatest to least, measured mean metal concentrations in descending order have been found to be K > Fe > Zr > Br > Sr > Zn > Mn > Rb > Cu > As > Pb > Cr > Co. Potential toxic heavy metals such as Pb, As, and Cr appear at lower concentration values compared to that found for essential mineral elements. However, the presence of Pb in Sargassum oligocystum species has been observed to exceed the maximum international guidance level. Given that some of the algae species are cultivated for human consumption, the non-carcinogenic and carcinogenic indices were calculated, shown to be slightly lower than the maxima recommended by the international organizations. Overall, the present results are consistent with literature data suggesting that heavy metal macroalgae biomonitoring may be species-specific. To the best of our knowledge, this study represents the first comprehensive macroalgae biomonitoring study of metal contamination from the coastal waters of Cox's Bazar and beyond.

Synthesis and Biological Evaluation of 1,2,3-Triazole Tethered Thymol-1,3,4-Oxadiazole Derivatives as Anticancer and Antimicrobial Agents.

A library of 1,2,3-triazole-incorporated thymol-1,3,4-oxadiazole derivatives (6-18) hasbeen synthesized and tested for anticancer and antimicrobial activities. Compounds 7, 8, 9, 10, and 11 exhibited significant antiproliferative activity. Among these active derivatives, compound 2-(4-((5-((2-isopropyl-5-methylphenoxy)methyl)-1,3,4-oxadiazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)phenol (9) was the best compound against all three tested cell lines, MCF-7 (IC50 1.1 µM), HCT-116 (IC50 2.6 µM), and HepG2 (IC50 1.4 µM). Compound 9 was found to be better than the standard drugs, doxorubicin and 5-fluorouracil. These compounds showed anticancer activity through thymidylate synthase inhibition as they displayed significant TS inhibitory activity with IC50 in the range 1.95-4.24 µM, whereas the standard drug, Pemetrexed, showed IC50 7.26 µM. The antimicrobial results showed that some of the compounds (6, 7, 9, 16, and 17) exhibited good inhibition on Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The molecular docking and simulation studies supported the anticancer and antimicrobial data. It can be concluded that the synthesized 1,2,3-triazole tethered thymol-1,3,4-oxadiazole conjugates have both antiproliferative and antimicrobial potential.

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies.

A library of novel naproxen based 1,3,4-oxadiazole derivatives (8-16 and 19-26) has been synthesized and screened for cytotoxicity as EGFR inhibitors. Among the synthesized hybrids, compound2-(4-((5-((S)-1-(2-methoxynaphthalen-6-yl)ethyl)-1,3,4-oxadiazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)phenol(15) was the most potent compound against MCF-7 and HepG2cancer cells with IC50 of 2.13 and 1.63 µg/mL, respectively, and was equipotent to doxorubicin (IC50 1.62 µg/mL) towards HepG2. Furthermore, compound 15 inhibited EGFR kinase with IC50 0.41 µM compared to standard drug Erlotinib (IC50 0.30 µM). The active compound induces a high percentage of necrosis towards MCF-7, HePG2 and HCT 116 cells. The docking studies, DFT and MEP also supported the biological data. These results demonstrated that these synthesized naproxen hybrids have EGFR inhibition effects and can be used as leads for cancer therapy.

Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a contemporary coronavirus, has impacted global economic activity and has a high transmission rate. As a result of the virus's severe medical effects, developing effective vaccinations is vital. Plant-derived metabolites have been discovered as potential SARS-CoV-2 inhibitors. The SARS-CoV-2 main protease (Mpro) is a target for therapeutic research because of its highly conserved protein sequence. Gas chromatography-mass spectrometry (GC-MS) and molecular docking were used to screen 34 compounds identified from Leucas zeylanica for potential inhibitory activity against the SARS-CoV-2 Mpro. In addition, prime molecular mechanics-generalized Born surface area (MM-GBSA) was used to screen the compound dataset using a molecular dynamics simulation. From molecular docking analysis, 26 compounds were capable of interaction with the SARS-CoV-2 Mpro, while three compounds, namely 11-oxa-dispiro[4.0.4.1]undecan-1-ol (-5.755 kcal/mol), azetidin-2-one 3,3-dimethyl-4-(1-aminoethyl) (-5.39 kcal/mol), and lorazepam, 2TMS derivative (-5.246 kcal/mol), exhibited the highest docking scores. These three ligands were assessed by MM-GBSA, which revealed that they bind with the necessary Mpro amino acids in the catalytic groove to cause protein inhibition, including Ser144, Cys145, and His41. The molecular dynamics simulation confirmed the complex rigidity and stability of the docked ligand-Mpro complexes based on the analysis of mean radical variations, root-mean-square fluctuations, solvent-accessible surface area, radius of gyration, and hydrogen bond formation. The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro[4.0.4.1]undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets. The results of our computerized drug design approach may assist in the fight against SARS-CoV-2.

Levels and health risk assessment of heavy metals in dried fish consumed in Bangladesh.

As a cheap source of high-quality protein, healthy fats and essential nutrients, dried fish is a common item in the daily diet of the Bangladesh populace. In this study, ten types of widely consumed dried fish (H. neherius, T. lepturu, P.chinensis, P. affinis, A. mola, P. microdon, I. megaloptera, C. dussumieri, L. calcarifer, and G. chapra) were analyzed for Cr, Mn, Fe, Co, Cu, Zn, Se, Rb, Hg, Pb, Ni and As by using an Energy Dispersive X-ray Fluorescence (EDXRF) technique. The concentration of the studied metals was found in the order Fe > Zn > Hg > Cu > Se > Cr > Mn > Co > Rb > Pb, while As and Ni were below the limit of detection. All fish species showed moderate to high pollution, where the species H. Neherius and P. Chinensis are the most and least polluted ones, respectively. The probable source of contamination is the leaching from the drying pans into the fish samples, atmospheric deposition, anthropogenic contamination, etc. of the water body where these fish were harvested. The calculated hazard index for the general population was below the maximum limiting value (i.e., < 1) except for Hg to children. The carcinogenic risk showed values lower than the acceptable limit for cancer risks (10-6 to 10-4). Periodic monitoring of trace metals in the aquatic organisms along with fish is recommended to avoid any unexpected health hazards caused by the toxic heavy metals via fish consumption.

Microwave assisted one-pot synthesis, photophysical and physicochemical studies of novel biologically active heterocyclic Donor (D)-π-Acceptor (A) chromophore.

A donor-π-acceptor (D-π-A) chromophore, 2-amino-4-(9-ethyl-9H-carbazol-3-yl)-8-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (AEDQ) was synthesized from the condensation of 6-methoxy-3,4-dihydronaphthalen-1(2H)-one, 9-ethyl-9H-carbazole-3-carbaldehyde, malononitrile and NH4OAc in ethanol. Spectroscopic techniques and elemental analysis were employed to establish the structure of AEDQ. Photophysical parameters and fluorescence quantum yield were calculated in the different polarity solvents to evaluate the interactions of the solvent with AEDQ chromophore. Further, the interaction of the AEDQ with cationic and anionic surfactants (CTAB, SDS) were also evaluated by using fluorescence spectroscopy techniques. The intensity of the fluorescence spectrum increased as the concentration of surfactants increased, suggesting that strong interaction occurs between AEDQ with surfactants, and this interaction arises from electrostatic forces. As a result, the AEDQ chromophore could be used to determine the CMC of surfactants. The disc diffusion and minimal inhibitory concentration (MIC) technique were used to test in-vitro antibacterial activity against Gram +ve and Gram -ve bacteria, and the results are compared with the standard drug, tetracycline. AEDQ also showed good ADMET, pharmacokinetics and drug-likeness properties, which are desirable for a good drug candidate. The molecule also fits well in the DNA gyrase A active pocket site with the binding free energy of -17.92 kcal/mol, which testifies its good antibacterial activity.

Design, synthesis and molecular docking studies of thymol based 1,2,3-triazole hybrids as thymidylate synthase inhibitors and apoptosis inducers against breast cancer cells.

Natural product produced by plants has been the backbone for numerous anticancer agents. In the present work, natural bioactive thymol based 1,2,3-triazole hybrids have been synthesized and evaluated for anticancer activity in MCF-7 and MDA-MB-231 cancer cells. The synthesized molecules displayed desired pharmacokinetic predictions for an orally available drug. Among the synthesized hybrids, compound 4-((2-isopropyl-5-methylphenoxy)methyl)-1-o-tolyl-1H-1,2,3-triazole (10) was the most potent (IC50 6.17 µM) showing comparable cytotoxity to tamoxifen (IC50 5.62 µM) and 3.2 fold inhibition to 5-fluorouracil (IC50 20.09 µM) against MCF-7 cancer cells. Whereas against MDA-MB-231 cancer cells, compound 10 (IC50 10.52 µM) and 3-(4-((2-isopropyl-5-methylphenoxy)methyl)-1H-1,2,3-triazol-1-yl)benzoic acid (12) (IC50 11.41 µM) displayed 1.42 and 1.3 fold inhibition, respectively to tamoxifen (IC50 15.01 µM) whereas 2.4 fold and 2.2 activity to 5-Florouracil (IC50 25.31 µM). Furthermore, 10 and 12 significantly inhibited thymidylate synthase enzyme with 2.4 and 1.26 fold activity to standard drug, Pemetrexed (IC50 5.39 µM) suggesting their mode of action as thymidylate synthase inhibitors. Cell cycle arrest and annexin V induced apoptosis study of compound 10 showed cell cycle arrest at the G2/M phase and induction of apoptosis in MCF-7 cells. The molecular docking was accomplished onto thymidylate synthase (TS) protein. The active compounds exhibited promising binding interactions and binding affinities into active sites. Finally, density functional theory (DFT) calculations including chemical reactivity and molecular electrostatic potential (MEP) have been performed to confirm the data obtained from docking and biological experiments. The results from this study inferred that compound 10 could be served as a lead molecule for the treatment of breast cancer.