Additional file 1. Supporting information including the FESEM images of PS, Cu2O@PS, and reused C... more Additional file 1. Supporting information including the FESEM images of PS, Cu2O@PS, and reused Cu2O@PS after 5 times, characterization of triazole products, and HNMR spectrum of products.
This research reports a simple and novel method for the controlled synthesis of cadmium oxide (Cd... more This research reports a simple and novel method for the controlled synthesis of cadmium oxide (CdO) and cadmium hydroxide (Cd(OH)2) with different new morphologies in the presence of NaBH4 or LiBH4 as reducing agent, by using κ-carrageenan as a capping/stabilizing agent and potassium bromide as a template. The synthesized products were characterized by x-ray diffraction (XRD) and scanning electron microscopy (SEM). The impacts of reducing agent, reaction atmosphere, and concentration of reducing agent on size and morphology of the particles were discussed. We suggested that chemical etching and Kirkendall effect play a key role in the morphology of particles, and the etch rate depends on reducing agent concentration. It was found that by increasing the concentration of the reducing agent, the intensified etching leads to an increase in the size of the particles. The results show an increase in particle size with decreasing reducing agents power. The various morphologies obtained for CdO and Cd(OH)2 such as hollow cube, macro rod, nanoplate, and macroplate were discussed based on the Kirkendall effect and chemical etching. Finally, the antibacterial activity of the synthesized nanoparticles was screened against Escherichia coli (E. coli) and Staphylococcus aureus (s.aureus). The inhibition zones were ranged from 36–47 mm and 25–47 mm for different morphologies of CdO and Cd(OH)2, respectively. Furthermore, the reactive oxygen species (ROS) production assay in the presence of bacteria was performed. The results did not show any positive result of ROS production.
In the presence of lithium perchlorate in diethyl ether, LPDE, a three-component reaction between... more In the presence of lithium perchlorate in diethyl ether, LPDE, a three-component reaction between aldehydes, sodium hexamethyldisilazane or lithium hexamethyldisilazane, LHMDS, and different nucleophiles proceeds smoothly to afford primary amines in good yields.
ABSTRACT In this work, 3-aminoimidazo[1,2-a]pyridine derivatives have been synthesized by a one-p... more ABSTRACT In this work, 3-aminoimidazo[1,2-a]pyridine derivatives have been synthesized by a one-pot three-component condensation reaction of 2-aminopridines, aldehydes and isocyanides under solvent-free mechanochemical ball-milling conditions in good to excellent yields at room temperature. This efficient protocol has many noticeable advantages such as mild reaction conditions, high yields, high atom economy, short reaction times and simple separation.
COVID-19 patients have shown overexpressed serum levels of several pro-inflammatory cytokines, le... more COVID-19 patients have shown overexpressed serum levels of several pro-inflammatory cytokines, leading to a high mortality rate due to numerous complications. Also, previous studies demonstrated that the metronidazole (MTZ) administration reduced pro-inflammatory cytokines and improved the treatment outcomes for inflammatory disorders. However, the effect and mechanism of action of MTZ on cytokines have not been studied yet. Thus, the current study aimed to identify anti-cytokine therapeutics for the treatment of COVID-19 patients with cytokine storm. The interaction of MTZ with key cytokines was investigated using molecular docking studies. MTZ-analogues, and its structurally similar FDA-approved drugs were also virtually screened against interleukin-12 (IL-12). Moreover, their mechanism of inhibition regarding IL-12 binding to IL-12 receptor was investigated by measuring the change in volume and area. IL-12-metronidazole complex is found to be more stable than all other cytokines under study. Our study also revealed that the active sites of IL-12 are inhibited from binding to its target, IL-12 receptor, by modifying the position of the methyl and hydroxyl functional groups in MTZ. Three MTZ analogues, metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5-nitroimidazol-2-yl]-N-methylmethanimine-oxide, and two FDA-approved drugs acyclovir (ACV), and tetrahydrobiopterin (THB) were also found to prevent binding of IL-12 to IL-12 receptor similar to MTZ by changing the surface and volume of IL-12 upon IL-12-drug/ligand complex formation. According to the RMSD results, after 100 ns MD simulations of human IL-12-MTZ/ACV/THB drug complexes, it was also observed that each complex was swinging within a few Å compared to their corresponding docking poses, indicating that the docking poses were reliable. The current study demonstrates that three FDA-approved drugs, namely, metronidazole, acyclovir and tetrahydrobiopterin, are potential repurposable treatment options for overexpressed serum cytokines found in COVID-19 patients. Similar approach is also useful to develop therapeutics against other human disorders.
We have studied the formation of platinum nanoparticles in an ethanol−water mixture with an ethan... more We have studied the formation of platinum nanoparticles in an ethanol−water mixture with an ethanol volume fraction of 0.6 by ethanol reduction of PtCl 6 2 - in the presence of poly(N-isopropylacrylamide) (PNIPAAm−Pt) by UV−visible spectrophotometry. As ...
In this study, an environmentally friendly, solvent- and catalyst-free synthesis of 2-anilino nic... more In this study, an environmentally friendly, solvent- and catalyst-free synthesis of 2-anilino nicotinic acids derivatives is reported. This operationally simple and green procedure was applied to a selection of primary aromatic amines giving rise to 23 derivatives of 2-anilino nicotinic acids in a very short reaction time (15–120 min) with good to excellent yield. Next, similarity searches were executed on these derivatives to find the possible biological target. These products were screened for inhibition of COX-1 and COX-2 by molecular docking and dynamic studies. In silico studies revealed that among these derivatives, the structure 10 bearing meta-chlorine substitutions could act as COX-1 and COX-2 inhibitors. These results can be used in designing important lead compounds for further development as potential anti-inflammatory drugs.
A series of novel 4‐phenylpiperazine‐carbodithioate‐N‐phenylacetamide hybrids (6a–n) was designed... more A series of novel 4‐phenylpiperazine‐carbodithioate‐N‐phenylacetamide hybrids (6a–n) was designed, synthesized, and evaluated for their in vitro inhibitory activity against the metabolic enzymes, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glucosidase. The obtained results showed that most of the synthesized compounds exhibited high to good anti‐AChE and anti‐BChE activity in the range of nanomolar concentrations in comparison to tacrine as a positive control. Molecular modeling of the most potent compounds 6e and 6i demonstrated that these compounds interacted with important residues of the AChE and BChE active sites. Moreover, all the newly synthesized compounds 6a–n had significant Ki values against α‐glucosidase when compared with the positive control acarbose. Representatively, N‐2‐fluorophenylacetamide derivative 6l, with a Ki value of 0.98 nM as the most potent compound, was 126 times more potent than acarbose with a Ki value of 123.70 nM. This compound also fitted in the α‐glucosidase active site and interacted with key residues. An in silico study of the druglikeness/absorption, distribution, metabolism, and excretion (ADME)/toxicity profile of the selected compounds 6e, 6i, and 6l predicts that these compounds are drug‐like and have the appropriate properties in terms of ADME and toxicity.
Additional file 1. Supporting information including the FESEM images of PS, Cu2O@PS, and reused C... more Additional file 1. Supporting information including the FESEM images of PS, Cu2O@PS, and reused Cu2O@PS after 5 times, characterization of triazole products, and HNMR spectrum of products.
This research reports a simple and novel method for the controlled synthesis of cadmium oxide (Cd... more This research reports a simple and novel method for the controlled synthesis of cadmium oxide (CdO) and cadmium hydroxide (Cd(OH)2) with different new morphologies in the presence of NaBH4 or LiBH4 as reducing agent, by using κ-carrageenan as a capping/stabilizing agent and potassium bromide as a template. The synthesized products were characterized by x-ray diffraction (XRD) and scanning electron microscopy (SEM). The impacts of reducing agent, reaction atmosphere, and concentration of reducing agent on size and morphology of the particles were discussed. We suggested that chemical etching and Kirkendall effect play a key role in the morphology of particles, and the etch rate depends on reducing agent concentration. It was found that by increasing the concentration of the reducing agent, the intensified etching leads to an increase in the size of the particles. The results show an increase in particle size with decreasing reducing agents power. The various morphologies obtained for CdO and Cd(OH)2 such as hollow cube, macro rod, nanoplate, and macroplate were discussed based on the Kirkendall effect and chemical etching. Finally, the antibacterial activity of the synthesized nanoparticles was screened against Escherichia coli (E. coli) and Staphylococcus aureus (s.aureus). The inhibition zones were ranged from 36–47 mm and 25–47 mm for different morphologies of CdO and Cd(OH)2, respectively. Furthermore, the reactive oxygen species (ROS) production assay in the presence of bacteria was performed. The results did not show any positive result of ROS production.
In the presence of lithium perchlorate in diethyl ether, LPDE, a three-component reaction between... more In the presence of lithium perchlorate in diethyl ether, LPDE, a three-component reaction between aldehydes, sodium hexamethyldisilazane or lithium hexamethyldisilazane, LHMDS, and different nucleophiles proceeds smoothly to afford primary amines in good yields.
ABSTRACT In this work, 3-aminoimidazo[1,2-a]pyridine derivatives have been synthesized by a one-p... more ABSTRACT In this work, 3-aminoimidazo[1,2-a]pyridine derivatives have been synthesized by a one-pot three-component condensation reaction of 2-aminopridines, aldehydes and isocyanides under solvent-free mechanochemical ball-milling conditions in good to excellent yields at room temperature. This efficient protocol has many noticeable advantages such as mild reaction conditions, high yields, high atom economy, short reaction times and simple separation.
COVID-19 patients have shown overexpressed serum levels of several pro-inflammatory cytokines, le... more COVID-19 patients have shown overexpressed serum levels of several pro-inflammatory cytokines, leading to a high mortality rate due to numerous complications. Also, previous studies demonstrated that the metronidazole (MTZ) administration reduced pro-inflammatory cytokines and improved the treatment outcomes for inflammatory disorders. However, the effect and mechanism of action of MTZ on cytokines have not been studied yet. Thus, the current study aimed to identify anti-cytokine therapeutics for the treatment of COVID-19 patients with cytokine storm. The interaction of MTZ with key cytokines was investigated using molecular docking studies. MTZ-analogues, and its structurally similar FDA-approved drugs were also virtually screened against interleukin-12 (IL-12). Moreover, their mechanism of inhibition regarding IL-12 binding to IL-12 receptor was investigated by measuring the change in volume and area. IL-12-metronidazole complex is found to be more stable than all other cytokines under study. Our study also revealed that the active sites of IL-12 are inhibited from binding to its target, IL-12 receptor, by modifying the position of the methyl and hydroxyl functional groups in MTZ. Three MTZ analogues, metronidazole phosphate, metronidazole benzoate, 1-[1-(2-Hydroxyethyl)-5-nitroimidazol-2-yl]-N-methylmethanimine-oxide, and two FDA-approved drugs acyclovir (ACV), and tetrahydrobiopterin (THB) were also found to prevent binding of IL-12 to IL-12 receptor similar to MTZ by changing the surface and volume of IL-12 upon IL-12-drug/ligand complex formation. According to the RMSD results, after 100 ns MD simulations of human IL-12-MTZ/ACV/THB drug complexes, it was also observed that each complex was swinging within a few Å compared to their corresponding docking poses, indicating that the docking poses were reliable. The current study demonstrates that three FDA-approved drugs, namely, metronidazole, acyclovir and tetrahydrobiopterin, are potential repurposable treatment options for overexpressed serum cytokines found in COVID-19 patients. Similar approach is also useful to develop therapeutics against other human disorders.
We have studied the formation of platinum nanoparticles in an ethanol−water mixture with an ethan... more We have studied the formation of platinum nanoparticles in an ethanol−water mixture with an ethanol volume fraction of 0.6 by ethanol reduction of PtCl 6 2 - in the presence of poly(N-isopropylacrylamide) (PNIPAAm−Pt) by UV−visible spectrophotometry. As ...
In this study, an environmentally friendly, solvent- and catalyst-free synthesis of 2-anilino nic... more In this study, an environmentally friendly, solvent- and catalyst-free synthesis of 2-anilino nicotinic acids derivatives is reported. This operationally simple and green procedure was applied to a selection of primary aromatic amines giving rise to 23 derivatives of 2-anilino nicotinic acids in a very short reaction time (15–120 min) with good to excellent yield. Next, similarity searches were executed on these derivatives to find the possible biological target. These products were screened for inhibition of COX-1 and COX-2 by molecular docking and dynamic studies. In silico studies revealed that among these derivatives, the structure 10 bearing meta-chlorine substitutions could act as COX-1 and COX-2 inhibitors. These results can be used in designing important lead compounds for further development as potential anti-inflammatory drugs.
A series of novel 4‐phenylpiperazine‐carbodithioate‐N‐phenylacetamide hybrids (6a–n) was designed... more A series of novel 4‐phenylpiperazine‐carbodithioate‐N‐phenylacetamide hybrids (6a–n) was designed, synthesized, and evaluated for their in vitro inhibitory activity against the metabolic enzymes, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glucosidase. The obtained results showed that most of the synthesized compounds exhibited high to good anti‐AChE and anti‐BChE activity in the range of nanomolar concentrations in comparison to tacrine as a positive control. Molecular modeling of the most potent compounds 6e and 6i demonstrated that these compounds interacted with important residues of the AChE and BChE active sites. Moreover, all the newly synthesized compounds 6a–n had significant Ki values against α‐glucosidase when compared with the positive control acarbose. Representatively, N‐2‐fluorophenylacetamide derivative 6l, with a Ki value of 0.98 nM as the most potent compound, was 126 times more potent than acarbose with a Ki value of 123.70 nM. This compound also fitted in the α‐glucosidase active site and interacted with key residues. An in silico study of the druglikeness/absorption, distribution, metabolism, and excretion (ADME)/toxicity profile of the selected compounds 6e, 6i, and 6l predicts that these compounds are drug‐like and have the appropriate properties in terms of ADME and toxicity.
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Papers by Shahrzad Javanshir