Pub Date : 2024-10-22DOI: 10.1016/j.chphi.2024.100763
Shanmugam K．S , Ramkumar Lakshmanan , Jagadeesan R , Maghimaa M , Hemapriya N , S. Suresh
The current research has involved to develop nanoparticles (NPs) of zinc oxide (ZnO) doped with silver (Ag) through an eco-friendly method. Eclipta prostrate (EP), Eclipta alba (EA), and Tridax procumbans (TP) are subjected to Soxhlet extraction using ethyl acetate. Alkaloids, flavonoids, and phenols were quantified using standard methods. Polyherbal extract was used to synthesize silver-zinc oxide nanocomposites (Ag-ZnO NCs) via the sol-gel method. The reduction of metal ions was confirmed by UV–visible spectroscopy, scanning electron microscopy, and thermogravimetric analysis. Polyherbal plants are found to have higher concentrations of phenols, flavonoids, and alkaloids than indigenous plants. Ag-ZnO NCs functional group has been identified using Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy. UV–vis spectroscopy revealed the surface plasmon resonance (SPR) of silver nanoparticles at 463–477 nm and zinc oxide nanoparticles at 266–267 nm. For Ag-ZnO NCs, the SPR peak was observed at 450 nm. Scanning electron microscopy confirmed the spherical morphology of the Ag-ZnO NCs. The anti-microbial activity of the formulated Ag-ZnO NCs was more effective than the extract against all tested pathogens. The most effective antimicrobial activities are achieved for Ag-ZnO NCs at 50 µg and 200 µg for extract. Biosynthesized nanoparticles exhibit a significant anti-inflammatory effect of 68% at a low concentration of 500 µg/mL, greater than the efficacy of diclofenac sodium. Additionally, the synthesized Ag-ZnO nanoparticle demonstrated its stability for 90 days and showed strong antimicrobial properties.
{"title":"Green synthesis of bimetallic Ag-ZnO nanocomposite using polyherbal extract for antibacterial and anti-inflammatory activity","authors":"Shanmugam K．S , Ramkumar Lakshmanan , Jagadeesan R , Maghimaa M , Hemapriya N , S. Suresh","doi":"10.1016/j.chphi.2024.100763","DOIUrl":"10.1016/j.chphi.2024.100763","url":null,"abstract":"<div><div>The current research has involved to develop nanoparticles (NPs) of zinc oxide (ZnO) doped with silver (Ag) through an eco-friendly method. <em>Eclipta prostrate</em> (EP)<em>, Eclipta alba</em> (EA), and <em>Tridax procumbans</em> (TP) are subjected to Soxhlet extraction using ethyl acetate. Alkaloids, flavonoids, and phenols were quantified using standard methods. Polyherbal extract was used to synthesize silver-zinc oxide nanocomposites (Ag-ZnO NCs) via the sol-gel method. The reduction of metal ions was confirmed by UV–visible spectroscopy, scanning electron microscopy, and thermogravimetric analysis. Polyherbal plants are found to have higher concentrations of phenols, flavonoids, and alkaloids than indigenous plants. Ag-ZnO NCs functional group has been identified using Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy. UV–vis spectroscopy revealed the surface plasmon resonance (SPR) of silver nanoparticles at 463–477 nm and zinc oxide nanoparticles at 266–267 nm. For Ag-ZnO NCs, the SPR peak was observed at 450 nm. Scanning electron microscopy confirmed the spherical morphology of the Ag-ZnO NCs. The anti-microbial activity of the formulated Ag-ZnO NCs was more effective than the extract against all tested pathogens. The most effective antimicrobial activities are achieved for Ag-ZnO NCs at 50 µg and 200 µg for extract. Biosynthesized nanoparticles exhibit a significant anti-inflammatory effect of 68% at a low concentration of 500 µg/mL, greater than the efficacy of diclofenac sodium. Additionally, the synthesized Ag-ZnO nanoparticle demonstrated its stability for 90 days and showed strong antimicrobial properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100763"},"PeriodicalIF":3.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A variety of Tacrine-modified Schiff base analogues were developed via solvent free (green) method and structurally elucidated using 1HNMR, FTIR and UV–Vis analysis. High product yield was obtained from the synthesised molecules, which were produced efficiently at room temperature without the need of a solvent. The developed molecules were subsequently assessed for their potential to inhibit acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). These molecules revealed effective inhibition of AChE and BChE enzymes with IC50 values varying from 0.1 ± 0.02 to 0.3 ± 0.03 μM and 0.065 ± 0.01 to 0.3 ± 0.03 μM respectively. Compared to the standard Tacrine which has IC50 values of 0.35 ± 0.02 μM for AChE and 0.1 ± 0.01 μM for BChE. Notably, compound 3f showed strong inhibition among others for both the enzymes. The structure–activity relationship of derivatives synthesized were verified and established through molecular docking studies. Theoretical ADME studies also predicted excellent drug-likeness for all the synthesized molecules. Antioxidant activities were also assessed because elevated oxidative stress levels are linked with cognitive loss in Alzheimer's disease (AD). These findings suggest that the lead compound is potentially an effective inhibitor for the therapeutic management of AD.
{"title":"Green synthesis of Tacrine modified Schiff bases as anti-Alzheimer Agents: An effective strategy validated through in-silico and in-vitro analysis","authors":"Presenjit , Shubhra Chaturvedi , Akanksha , Deepika Sharma , Ritika Chaudhary , Prachi Verma , Ankita Singh , Kaman Singh","doi":"10.1016/j.chphi.2024.100759","DOIUrl":"10.1016/j.chphi.2024.100759","url":null,"abstract":"<div><div>A variety of Tacrine-modified Schiff base analogues were developed via solvent free (green) method and structurally elucidated using 1H<img>NMR, FTIR and UV–Vis analysis. High product yield was obtained from the synthesised molecules, which were produced efficiently at room temperature without the need of a solvent. The developed molecules were subsequently assessed for their potential to inhibit acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). These molecules revealed effective inhibition of AChE and BChE enzymes with IC<sub>50</sub> values varying from 0.1 ± 0.02 to 0.3 ± 0.03 μM and 0.065 ± 0.01 to 0.3 ± 0.03 μM respectively. Compared to the standard Tacrine which has IC<sub>50</sub> values of 0.35 ± 0.02 μM for AChE and 0.1 ± 0.01 μM for BChE. Notably, compound 3f showed strong inhibition among others for both the enzymes. The structure–activity relationship of derivatives synthesized were verified and established through molecular docking studies. Theoretical ADME studies also predicted excellent drug-likeness for all the synthesized molecules. Antioxidant activities were also assessed because elevated oxidative stress levels are linked with cognitive loss in Alzheimer's disease (AD). These findings suggest that the lead compound is potentially an effective inhibitor for the therapeutic management of AD.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100759"},"PeriodicalIF":3.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-18DOI: 10.1016/j.chphi.2024.100758
Chika Iwuji , Hritaal Saha , William Ghann , Dominique Dotson , Md. Anwarul Kabir Bhuiya , Md. Shahnawaz Parvez , ZMG Sarwar Jahangir , Mohammed Muzibur Rahman , Faisal Islam Chowdhury , Jamal Uddin
Silver nanoparticles have garnered significant interest due to their unique properties, such as small size, high specific surface area, and high reactivity, making them valuable in various industries, including medicine, healthcare, consumer products, and food. The synthesis of silver nanoparticles has been extensively studied, with numerous methods reported, including physical, chemical, and biological routes. These synthesis methods can influence the antibacterial properties of silver nanoparticles, which is critical in hospital settings where pathogen exposure and antibiotic resistance are prevalent concerns. Notably, hospital environments face high infection risks from pathogens like Staphylococcus aureus and Pseudomonas aeruginosa, necessitating new antibacterial agents. This study aims to evaluate the antibacterial effects of synthesized silver nanoparticles against the pathogenic microorganisms S. aureus, P. aeruginosa, and Escherichia coli. The Silver nanoparticles were characterized using UV–vis spectroscopy, Dynamic Light Scattering (DLS), Field Emission Scanning Electron Microscopy (FESEM), and Transmission Electron Microscopy (TEM). The nanoparticles had an average size of 52 nm and exhibited an absorption peak at 430 nm. Both S. aureus and P. aeruginosa demonstrated zones of inhibition when exposed to the silver nanoparticles, indicating their potent antibacterial activity. This study highlights the potential of silver nanoparticles as effective antibacterial agents in the healthcare industry, particularly in combating hospital-acquired infections.
{"title":"Synthesis and characterization of silver nanoparticles and their promising antimicrobial effects","authors":"Chika Iwuji , Hritaal Saha , William Ghann , Dominique Dotson , Md. Anwarul Kabir Bhuiya , Md. Shahnawaz Parvez , ZMG Sarwar Jahangir , Mohammed Muzibur Rahman , Faisal Islam Chowdhury , Jamal Uddin","doi":"10.1016/j.chphi.2024.100758","DOIUrl":"10.1016/j.chphi.2024.100758","url":null,"abstract":"<div><div>Silver nanoparticles have garnered significant interest due to their unique properties, such as small size, high specific surface area, and high reactivity, making them valuable in various industries, including medicine, healthcare, consumer products, and food. The synthesis of silver nanoparticles has been extensively studied, with numerous methods reported, including physical, chemical, and biological routes. These synthesis methods can influence the antibacterial properties of silver nanoparticles, which is critical in hospital settings where pathogen exposure and antibiotic resistance are prevalent concerns. Notably, hospital environments face high infection risks from pathogens like Staphylococcus aureus and Pseudomonas aeruginosa, necessitating new antibacterial agents. This study aims to evaluate the antibacterial effects of synthesized silver nanoparticles against the pathogenic microorganisms S. aureus, P. aeruginosa, and Escherichia coli. The Silver nanoparticles were characterized using UV–vis spectroscopy, Dynamic Light Scattering (DLS), Field Emission Scanning Electron Microscopy (FESEM), and Transmission Electron Microscopy (TEM). The nanoparticles had an average size of 52 nm and exhibited an absorption peak at 430 nm. Both S. aureus and P. aeruginosa demonstrated zones of inhibition when exposed to the silver nanoparticles, indicating their potent antibacterial activity. This study highlights the potential of silver nanoparticles as effective antibacterial agents in the healthcare industry, particularly in combating hospital-acquired infections.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100758"},"PeriodicalIF":3.8,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-15DOI: 10.1016/j.chphi.2024.100760
Roshana T. Maske , A.N. Yerpude , Rupesh S. Wandhare , Vibha Chopra , S.J. Dhoble
The Ca7Mg2P6O24:RE3+ (RE3+= Tb3+, Dy3+) nanophosphor material was synthesized by traditional wet chemical method. The XRD are used to determine phase and crystallinity of the synthesized sample; further FTIR, SEM, TEM, and PL properties were studied. The XRD pattern of prepared sample match well with standard JCPDS card no 00–020–0348, and it exhibits the rhombohedral structure along with space group R3c (161). The phosphate (PO4)3-group absorption band was observed at 990–1100 cm-1 in FTIR. Surface morphology (TEM analysis) reveals particle sizes in the range of 55–110 nm. The luminescence emission spectra of Ca7Mg2P6O24 phosphor activated by Tb3+ were studied at three different excitations: 352 nm, 370 nm, and 379 nm. The spectra show two emission peaks at 470 nm (blue) and 545 nm (green). These are due to the 5D4 → 7F6 and 5D4 → 7F5 transitions of Tb3+ ions. The highest intensity peak is located at 545 nm. The Ca7Mg2P6O24:Tb3+ phosphor's CIE chromaticity coordinates are (0.040, 0.316) at 491 nm and (0.265, 0.724) at 543 nm. These are in the blue and green areas on the edges of the CIE diagram, respectively. The photoluminescence emission spectra of Dy3+-doped Ca7Mg2P6O24 phosphor show two significant emission peaks located at 482 nm and 574 nm. These are caused by the 4F9/2 → 5H15/2 and 4F9/2 → 6H13/2 transitions of Dy3+ ions, which produce blue and yellow light, respectively, with an excitation wavelength of 350 nm. The sharp peak position at 482 nm produces the strongest emission. The effect of concentration quenching in between the Dy3+-Dy3+ions and Tb3+-Tb3+ ions is due to dipole-dipole interaction. The CIE color coordinate is found to be (0.082, 0.156) at 482 nm and (0.471, 0.527) at 574 nm which lies in blue and yellow border of CIE diagram. The lifespan of Tb3+, Dy3+activated Ca7Mg2P6O24 nanophosphor of highest concentration is found to be 1.917 ms and 0.9985 ms respectively. On investigation, the synthesized Tb3+, Dy3+activated Ca7Mg2P6O24 nanophosphor can be potential for solid lightning devices & other display application.
{"title":"Structural, morphological and photoluminescence studies of Ca7Mg2P6O24:RE3+(RE3+= Tb3+, Dy3+) nanophosphor for solid state illumination","authors":"Roshana T. Maske , A.N. Yerpude , Rupesh S. Wandhare , Vibha Chopra , S.J. Dhoble","doi":"10.1016/j.chphi.2024.100760","DOIUrl":"10.1016/j.chphi.2024.100760","url":null,"abstract":"<div><div>The Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub>:RE<sup>3+</sup> (RE<sup>3+</sup>= Tb<sup>3+</sup>, Dy<sup>3+</sup>) nanophosphor material was synthesized by traditional wet chemical method. The XRD are used to determine phase and crystallinity of the synthesized sample; further FTIR, SEM, TEM, and PL properties were studied. The XRD pattern of prepared sample match well with standard JCPDS card no 00–020–0348, and it exhibits the rhombohedral structure along with space group R3c (161). The phosphate (PO<sub>4</sub>)<sup>3-</sup>group absorption band was observed at 990–1100 cm<sup>-1</sup> in FTIR. Surface morphology (TEM analysis) reveals particle sizes in the range of 55–110 nm. The luminescence emission spectra of Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub> phosphor activated by Tb<sup>3+</sup> were studied at three different excitations: 352 nm, 370 nm, and 379 nm. The spectra show two emission peaks at 470 nm (blue) and 545 nm (green). These are due to the <sup>5</sup>D<sub>4</sub> → <sup>7</sup>F<sub>6</sub> and <sup>5</sup>D<sub>4</sub> → <sup>7</sup>F<sub>5</sub> transitions of Tb<sup>3+</sup> ions. The highest intensity peak is located at 545 nm. The Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub>:Tb<sup>3+</sup> phosphor's CIE chromaticity coordinates are (0.040, 0.316) at 491 nm and (0.265, 0.724) at 543 nm. These are in the blue and green areas on the edges of the CIE diagram, respectively. The photoluminescence emission spectra of Dy<sup>3+</sup>-doped Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub> phosphor show two significant emission peaks located at 482 nm and 574 nm. These are caused by the <sup>4</sup>F<sub>9/2</sub> → <sup>5</sup>H<sub>15/2</sub> and <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>13/2</sub> transitions of Dy<sup>3+</sup> ions, which produce blue and yellow light, respectively, with an excitation wavelength of 350 nm. The sharp peak position at 482 nm produces the strongest emission. The effect of concentration quenching in between the Dy<sup>3+</sup>-Dy<sup>3+</sup>ions and Tb<sup>3+</sup>-Tb<sup>3+</sup> ions is due to dipole-dipole interaction. The CIE color coordinate is found to be (0.082, 0.156) at 482 nm and (0.471, 0.527) at 574 nm which lies in blue and yellow border of CIE diagram. The lifespan of Tb<sup>3+</sup>, Dy<sup>3+</sup>activated Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub> nanophosphor of highest concentration is found to be 1.917 ms and 0.9985 ms respectively. On investigation, the synthesized Tb<sup>3+</sup>, Dy<sup>3+</sup>activated Ca<sub>7</sub>Mg<sub>2</sub>P<sub>6</sub>O<sub>24</sub> nanophosphor can be potential for solid lightning devices & other display application.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100760"},"PeriodicalIF":3.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Although Alzheimer`s disease has been known for a long time, it is interesting that scientists are still doing widespread research on it. Meanwhile, in parallel with experimental research, computational research is also yielding interesting results. In this study, we investigated the inhibitory behavior of hydroxypropyl-beta-cyclodextrin (HPBCD) drug candidates, which are more soluble than beta-cyclodextrin (BCD), using molecular dynamics simulations and compared them with AC0107 new drug. Parameters such as cell membrane stability, protein stability, drug inhibition rate, protein permeability, hydrogen bonding agents, the study of the energy content of interactions between different groups, and interactions between different species were of interest. The outcomes indicate that the drug candidate HPBCD has a role in inhibiting protein membrane penetration and has better performance than new AC0107 drug. In other words, HPBCD not only act as a drug carrier of Alzheimer's disease, but also as an inhibitor of it and can play a double role in its improvement.
{"title":"A molecular dynamics investigation into the inhibitory function of hydroxypropyl-beta-cyclodextrin (HPBCD) in its interaction with amyloid-beta (Aβ) plaques near the cell membrane in the context of Alzheimer's disease.","authors":"Morteza Rezaeisadat , Azam Alizadeh , Elahe Shahryari","doi":"10.1016/j.chphi.2024.100755","DOIUrl":"10.1016/j.chphi.2024.100755","url":null,"abstract":"<div><div>Although Alzheimer`s disease has been known for a long time, it is interesting that scientists are still doing widespread research on it. Meanwhile, in parallel with experimental research, computational research is also yielding interesting results. In this study, we investigated the inhibitory behavior of hydroxypropyl-beta-cyclodextrin (HPBCD) drug candidates, which are more soluble than beta-cyclodextrin (BCD), using molecular dynamics simulations and compared them with AC0107 new drug. Parameters such as cell membrane stability, protein stability, drug inhibition rate, protein permeability, hydrogen bonding agents, the study of the energy content of interactions between different groups, and interactions between different species were of interest. The outcomes indicate that the drug candidate HPBCD has a role in inhibiting protein membrane penetration and has better performance than new AC0107 drug. In other words, HPBCD not only act as a drug carrier of Alzheimer's disease, but also as an inhibitor of it and can play a double role in its improvement.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100755"},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-06DOI: 10.1016/j.chphi.2024.100754
Rahul D. Jawarkar , Anam Khan , Suraj N. Mali , Prashant K. Deshmukh , Rahul G. Ingle , Sami A Al-Hussain , Aamal A. Al-Mutairi , Magdi E.A. Zaki
The β-secretase, sometimes referred to as BACE1 or Asp2, is the enzyme responsible for initiating the production of Aβ by breaking down the amyloid precursor protein. Hence, BACE is a pivotal target for pharmacological intervention aimed at diminishing the production of Aβ in Alzheimer's disease (AD). We did a quantitative structure-activity relationship (QSAR) study on 1235 compounds that had been experimentally reported as BACE-1 inhibitors (Ki) to find the target molecule and structural patterns linked to blocking the BACE-1 receptor. The OECD-recommended genetic algorithm-multiple linear regression (GA-MLR) QSAR model strikes a good balance between being able to make accurate predictions and understanding how things work. It achieves high values for many evaluation metrics, including R2tr = 0.8047, Q2LMO = 0.802, R2ex = 0.805, CCCex = 0.891, Q2-F1=0.801, Q2-F2=0.799, and Q2-F3=0.815. The mechanistic interpretation of QSAR has identified some nitrogen atoms that are required to block beta-secretase and make it less effective at doing its job. A positively charged aromatic carbon atom has a more significant impact on beta-secretase-1 inhibition. The docking study showed that the catalytic dye residues Asp32 and Asp228 become protonated when compound 27 is present, but they stay unprotonated when compound 27 is not present. These rings of pyrazine and pyridine interact hydrophobically with Tyr71 and Ile118 residues, confirming the pharmacophoric features seen in the QSAR data. We examined the stability of both the protein-ligand complex and the apo-protein. The apoprotein had an average gyration radius of 22.13, whereas the protein-ligand complex had an average gyration radius of 22.91. No changes were made to the results from the molecular docking, molecular dynamics (MD) simulation, MMGBSA (Molecular Mechanics Generalized Born Surface Area), or DFT analyses. Therefore, the current work could effectively contribute to the future development of BACE inhibitors in medication design.
{"title":"Cheminformatics-driven prediction of BACE-1 inhibitors: Affinity and molecular mechanism exploration","authors":"Rahul D. Jawarkar , Anam Khan , Suraj N. Mali , Prashant K. Deshmukh , Rahul G. Ingle , Sami A Al-Hussain , Aamal A. Al-Mutairi , Magdi E.A. Zaki","doi":"10.1016/j.chphi.2024.100754","DOIUrl":"10.1016/j.chphi.2024.100754","url":null,"abstract":"<div><div>The β-secretase, sometimes referred to as BACE1 or Asp2, is the enzyme responsible for initiating the production of Aβ by breaking down the amyloid precursor protein. Hence, BACE is a pivotal target for pharmacological intervention aimed at diminishing the production of Aβ in Alzheimer's disease (AD). We did a quantitative structure-activity relationship (QSAR) study on 1235 compounds that had been experimentally reported as BACE-1 inhibitors (Ki) to find the target molecule and structural patterns linked to blocking the BACE-1 receptor. The OECD-recommended genetic algorithm-multiple linear regression (GA-MLR) QSAR model strikes a good balance between being able to make accurate predictions and understanding how things work. It achieves high values for many evaluation metrics, including R2tr = 0.8047, Q<sup>2</sup>LMO = 0.802, R<sup>2</sup>ex = 0.805, CCCex = 0.891, Q<sup>2</sup>-F1=0.801, Q<sup>2</sup>-F2=0.799, and Q<sup>2</sup>-F3=0.815. The mechanistic interpretation of QSAR has identified some nitrogen atoms that are required to block beta-secretase and make it less effective at doing its job. A positively charged aromatic carbon atom has a more significant impact on beta-secretase-1 inhibition. The docking study showed that the catalytic dye residues Asp32 and Asp228 become protonated when compound 27 is present, but they stay unprotonated when compound 27 is not present. These rings of pyrazine and pyridine interact hydrophobically with Tyr71 and Ile118 residues, confirming the pharmacophoric features seen in the QSAR data. We examined the stability of both the protein-ligand complex and the apo-protein. The apoprotein had an average gyration radius of 22.13, whereas the protein-ligand complex had an average gyration radius of 22.91. No changes were made to the results from the molecular docking, molecular dynamics (MD) simulation, MMGBSA (Molecular Mechanics Generalized Born Surface Area), or DFT analyses. Therefore, the current work could effectively contribute to the future development of BACE inhibitors in medication design.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100754"},"PeriodicalIF":3.8,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-05DOI: 10.1016/j.chphi.2024.100756
Elias Ghaleh Golab , Reza Ghamarpoor , Fereshteh Jafari Kondori , Seyednooroldin Hosseini , Hasan N. Al-Saedi
Injection of surfactant and polymer at the same time is one of the challenges that reduce their performance in reservoirs. Using a polymeric surfactant (PS) as a single new material can be the best alternative to solve the existing challenges. Considering the basic problems of chemical injection, this work focuses on the surface adsorption of polymer/surfactant on carbonate reservoirs (CRs). In this work, polyacrylamide was synthesized using zwitterionic as a hydrophobic polymeric surfactant (i.e. HZPAA). For a better comparison, this substance was compared with hydrolyzed polyacrylamide (HPAA) in concentrations of 40 to 1000 mg in CRs. Examining the results states that with increasing polymer concentration, the surface absorption of HZPAA and HPAA on dolomite reservoir rocks (DRRs) with positive surface charge increases. The attendance of COO and SO3− functional groups in the matrix of the new polymer (i.e. HZPAA) creates electrostatic forces and superior surface absorption. Their mechanism works in such a way that negative functional groups attract positively charged surfaces and increase the surface absorption of the polymer. Investigations show that the new synthesized material (i.e. HZPAA) can provide a new approach to improving surface absorption in carbonate reservoirs.
{"title":"Synthesis of hydrophobic polymeric surfactant (Polyacrylamide/Zwitterionic) and its effect on enhanced oil recovery (EOR)","authors":"Elias Ghaleh Golab , Reza Ghamarpoor , Fereshteh Jafari Kondori , Seyednooroldin Hosseini , Hasan N. Al-Saedi","doi":"10.1016/j.chphi.2024.100756","DOIUrl":"10.1016/j.chphi.2024.100756","url":null,"abstract":"<div><div>Injection of surfactant and polymer at the same time is one of the challenges that reduce their performance in reservoirs. Using a polymeric surfactant (PS) as a single new material can be the best alternative to solve the existing challenges. Considering the basic problems of chemical injection, this work focuses on the surface adsorption of polymer/surfactant on carbonate reservoirs (CRs). In this work, polyacrylamide was synthesized using zwitterionic as a hydrophobic polymeric surfactant (i.e. HZPAA). For a better comparison, this substance was compared with hydrolyzed polyacrylamide (HPAA) in concentrations of 40 to 1000 mg in CRs. Examining the results states that with increasing polymer concentration, the surface absorption of HZPAA and HPAA on dolomite reservoir rocks (DRRs) with positive surface charge increases. The attendance of COO and SO<sup>3−</sup> functional groups in the matrix of the new polymer (i.e. HZPAA) creates electrostatic forces and superior surface absorption. Their mechanism works in such a way that negative functional groups attract positively charged surfaces and increase the surface absorption of the polymer. Investigations show that the new synthesized material (i.e. HZPAA) can provide a new approach to improving surface absorption in carbonate reservoirs.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100756"},"PeriodicalIF":3.8,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The article discusses the ionic gelation of cationic chitosan (CS) with anionic hyaluronic acid (HA) sodium salt to form nanoparticles in the range of 125 nm. The particles were further functionalized with cetuximab to endow it with the ability to spatially target the tumor over-expressing EGFR. Solid-state characterization of the particles using XRD, FTIR, and DSC revealed the formation of stable nanoparticles with Cabazitaxel loaded in the amorphous nanostructure. XPS study used to assess the surface characteristics indicated that the cetuximab was successfully anchored on the surface of the particle. The prepared CS-HA-Cmab-NP elicited a pH-responsive drug release behavior due to the presence of CS in the matrix. In vitro performance of the nanoparticles was evaluated on MDA-MB-231 breast cancer cell lines showed overall increase in efficacy. In vivo pharmacokinetic and anti-tumor effect evaluated in female Sprague Dawley rats indicated that the Cmab-conjugated nanoparticles improved half-life of cabazitaxel and tumor reduction capability with higher survival rate and lower reduction in body weight. The results indicate that CS/HA nanoparticles anchored with cetuximab show enhanced efficacy in reducing the breast cancer tumor in DMBA-induced breast tumor model through spatial targeting, consequently reducing the systemic toxicity.
{"title":"Cetuximab functionalized chitosan/hyaluronic acid-based nanoparticles loaded with cabazitaxel enhances anti-tumor efficacy in DMBA-induced breast cancer model in rats through spatial targeting","authors":"Abhishek Jha , Pooja Goswami , Manish Kumar , Kanchan Bharti , Manjit Manjit , Amol P. Satpute , Ashutosh Gupta , Sudheer Moorkoth , Biplob Koch , Brahmeshwar Mishra","doi":"10.1016/j.chphi.2024.100750","DOIUrl":"10.1016/j.chphi.2024.100750","url":null,"abstract":"<div><div>The article discusses the ionic gelation of cationic chitosan (CS) with anionic hyaluronic acid (HA) sodium salt to form nanoparticles in the range of 125 nm. The particles were further functionalized with cetuximab to endow it with the ability to spatially target the tumor over-expressing EGFR. Solid-state characterization of the particles using XRD, FTIR, and DSC revealed the formation of stable nanoparticles with Cabazitaxel loaded in the amorphous nanostructure. XPS study used to assess the surface characteristics indicated that the cetuximab was successfully anchored on the surface of the particle. The prepared CS-HA-Cmab-NP elicited a pH-responsive drug release behavior due to the presence of CS in the matrix. In vitro performance of the nanoparticles was evaluated on MDA-MB-231 breast cancer cell lines showed overall increase in efficacy. In vivo pharmacokinetic and anti-tumor effect evaluated in female Sprague Dawley rats indicated that the Cmab-conjugated nanoparticles improved half-life of cabazitaxel and tumor reduction capability with higher survival rate and lower reduction in body weight. The results indicate that CS/HA nanoparticles anchored with cetuximab show enhanced efficacy in reducing the breast cancer tumor in DMBA-induced breast tumor model through spatial targeting, consequently reducing the systemic toxicity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100750"},"PeriodicalIF":3.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-10-03DOI: 10.1016/j.chphi.2024.100753
Jannatul Ferdous , Faizan Abul Qais , Ferdausi Ali , Debashis Palit , Imtiaj Hasan , Sarkar M.A. Kawsar
A novel series of biologically active derivatives based on methyl α-D-glucopyranoside (MGP) has been developed, comprising 6-O-monosubstituted MGP derivatives obtained from methyl α-D-glucopyranoside. These derivatives were transformed into 2,3,4-tri-O-acyl MGP derivatives, incorporating diverse functionalities within a single molecular framework, aimed at producing new products for antimicrobial studies. All synthesized compounds were identified through spectral analyses (FTIR, 1H-NMR, and 13C-NMR) and elemental analysis. Antimicrobial in vitro testing revealed that these MGP derivatives have notable efficacy against various pathogenic microorganisms, along with the prediction of activity spectra for substances (PASS). Compounds 2 and 7 exhibited the highest inhibitory activity against Bacillus subtilis and Escherichia coli, with minimum inhibitory concentration (MIC) values ranging from 0.25 to 64.0 µg/mL and minimum bactericidal concentration (MBC) values ranging from 8.0 to 128.0 µg/mL. Moreover, these compounds demonstrated significant antioxidant properties compared with those of standard antioxidants according to the results of the DPPH free radical scavenging assay. An evaluation of the growth and proliferation of Ehrlich ascites carcinoma (EAC) cells revealed moderate cell growth inhibition by compounds 5 and 6, with IC50 values of 5958.54 and 5437.17 µg/mL, respectively, as determined via an MTT colorimetric assay. An analysis of the structure-activity relationship (SAR) revealed that the combination of the (p-CH3.C6H4CO-) and halo-aromatic [3-Cl.C6H4CO-] chains with sugar had the highest efficiency in pathogens. Molecular docking studies using AutoDock Vina highlighted compound 7 as a promising inhibitor of the carbapenemase, OmpF, and HmoB proteins, with binding energies of -11.53 kcal/mol, -2.26 kcal/mol, and -30.75 kcal/mol, respectively. A 100-ns molecular dynamics simulation study demonstrated the validity of stable conformation and binding patterns in a stimulating environment. Pharmacokinetic characterization and ADMET predictions indicated favorable drug-like properties. These substantial in vitro and in silico studies demonstrate the importance of additional investigations to confirm the efficacy of MGP derivatives as antimicrobial agents.
{"title":"FTIR, 1H-/13C-NMR spectral characterization, antimicrobial, anticancer, antioxidant, anti-inflammatory, PASS, SAR, and in silico properties of methyl α-D-glucopyranoside derivatives","authors":"Jannatul Ferdous , Faizan Abul Qais , Ferdausi Ali , Debashis Palit , Imtiaj Hasan , Sarkar M.A. Kawsar","doi":"10.1016/j.chphi.2024.100753","DOIUrl":"10.1016/j.chphi.2024.100753","url":null,"abstract":"<div><div>A novel series of biologically active derivatives based on methyl α-D-glucopyranoside (MGP) has been developed, comprising 6-<em>O</em>-monosubstituted MGP derivatives obtained from methyl α-D-glucopyranoside. These derivatives were transformed into 2,3,4-tri-<em>O</em>-acyl MGP derivatives, incorporating diverse functionalities within a single molecular framework, aimed at producing new products for antimicrobial studies. All synthesized compounds were identified through spectral analyses (FTIR, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR) and elemental analysis. Antimicrobial <em>in vitro</em> testing revealed that these MGP derivatives have notable efficacy against various pathogenic microorganisms, along with the prediction of activity spectra for substances (PASS). Compounds <strong>2</strong> and <strong>7</strong> exhibited the highest inhibitory activity against <em>Bacillus subtilis</em> and <em>Escherichia coli</em>, with minimum inhibitory concentration (MIC) values ranging from 0.25 to 64.0 µg/mL and minimum bactericidal concentration (MBC) values ranging from 8.0 to 128.0 µg/mL. Moreover, these compounds demonstrated significant antioxidant properties compared with those of standard antioxidants according to the results of the DPPH free radical scavenging assay. An evaluation of the growth and proliferation of Ehrlich ascites carcinoma (EAC) cells revealed moderate cell growth inhibition by compounds <strong>5</strong> and <strong>6</strong>, with IC<sub>50</sub> values of 5958.54 and 5437.17 µg/mL, respectively, as determined <em>via</em> an MTT colorimetric assay. An analysis of the structure-activity relationship (SAR) revealed that the combination of the (<em>p</em>-<em>C</em>H<sub>3</sub>.C<sub>6</sub>H<sub>4</sub>CO-) and halo-aromatic [3-Cl.C<sub>6</sub>H<sub>4</sub>CO-] chains with sugar had the highest efficiency in pathogens. Molecular docking studies using AutoDock Vina highlighted compound <strong>7</strong> as a promising inhibitor of the carbapenemase, OmpF, and HmoB proteins, with binding energies of -11.53 kcal/mol, -2.26 kcal/mol, and -30.75 kcal/mol, respectively. A 100-ns molecular dynamics simulation study demonstrated the validity of stable conformation and binding patterns in a stimulating environment. Pharmacokinetic characterization and ADMET predictions indicated favorable drug-like properties. These substantial <em>in vitro</em> and <em>in silico</em> studies demonstrate the importance of additional investigations to confirm the efficacy of MGP derivatives as antimicrobial agents.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100753"},"PeriodicalIF":3.8,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The widespread use of pesticides and the formation of by-products on the gradual decomposition of these pesticides have led to environmental pollution, which in turn has caused harm to both human and ecosystem health. Pesticides have been found in water bodies worldwide and are a cause of concern. Photocatalytic reactions have received significant attention in the past few decades for the breakdown of pesticides. Different parameters were studied, including the effects of pH, kinetics, dose, and regeneration. The UV–vis spectroscopy results suggest that the g-C3N4/GO/La2O3 nanocomposite is a superior reusable photocatalyst for the degradation of chlorpyrifos (CPF) compared to pure g-C3N4 and GO/ g-C3N4. This is demonstrated by the fact that the g-C3N4/GO/La2O3 nanocomposite outperforms both of these materials. The increased photocatalytic performance may be attributed to a balance between the band gap, morphology, crystalline quality, and surface area, all of which may be slowing down the electron-hole recombination rates. This may be due to the enhanced photocatalytic performance. In addition, the feasible processes were outlined from radical quenching studies, and the results clearly indicate that the presence of more OH radicals plays an essential role in the process of efficient photodegradation using novel g-C3N4/GO/La2O3 nanocomposites.
{"title":"Visible light-induced continuous process for photodegradation of chlorpyrifos using g-C3N4/GO/La2O3 photocatalyst from agricultural aquatic waste","authors":"Sahima Tabasum , Ajit Sharma , Nandini Dhupar , Upasana Bagri , Souheen Yousuf , Vibha Kumar , Atheesha Singh , Sudheesh K. Shukla","doi":"10.1016/j.chphi.2024.100751","DOIUrl":"10.1016/j.chphi.2024.100751","url":null,"abstract":"<div><div>The widespread use of pesticides and the formation of by-products on the gradual decomposition of these pesticides have led to environmental pollution, which in turn has caused harm to both human and ecosystem health. Pesticides have been found in water bodies worldwide and are a cause of concern. Photocatalytic reactions have received significant attention in the past few decades for the breakdown of pesticides. Different parameters were studied, including the effects of pH, kinetics, dose, and regeneration. The UV–vis spectroscopy results suggest that the g-C<sub>3</sub>N<sub>4</sub>/GO/La<sub>2</sub>O<sub>3</sub> nanocomposite is a superior reusable photocatalyst for the degradation of chlorpyrifos (CPF) compared to pure g-C<sub>3</sub>N<sub>4</sub> and GO/ g-C<sub>3</sub>N<sub>4</sub>. This is demonstrated by the fact that the g-C<sub>3</sub>N<sub>4</sub>/GO/La<sub>2</sub>O<sub>3</sub> nanocomposite outperforms both of these materials. The increased photocatalytic performance may be attributed to a balance between the band gap, morphology, crystalline quality, and surface area, all of which may be slowing down the electron-hole recombination rates. This may be due to the enhanced photocatalytic performance. In addition, the feasible processes were outlined from radical quenching studies, and the results clearly indicate that the presence of more OH radicals plays an essential role in the process of efficient photodegradation using novel g-C<sub>3</sub>N<sub>4</sub>/GO/La<sub>2</sub>O<sub>3</sub> nanocomposites.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100751"},"PeriodicalIF":3.8,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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