Pub Date : 2024-09-24DOI: 10.1016/j.jics.2024.101397
Kui Wang , Zhaoxiang Meng , Zhiqiang Wang , Xing Jin , Ting Zhao
Neurorehabilitation focuses on restoring function in patients with central and peripheral nervous system disorders, yet effective therapeutic options remain scarce. This study introduces a novel nanocopolymer, CaCO3-PAAm-GDCA, synthesized through reversible addition-fragmentation chain transfer polymerization of glycodeoxycholic acid, acrylamide, and CaCO3. This nanocopolymer exhibits a sharp and reversible insoluble-to-soluble transition in water at a temperature related to its upper critical solution temperature (UCST), which can be finely adjusted to a practical range around 37 °C, suitable for biomedical applications. The addition of β-cyclodextrin (β-CD) modulates this transition temperature by forming host-guest complexes, further enhancing the copolymer’s adaptability. When loaded with compound 1, the resulting CaCO3-PAAm-GDCA@1 significantly promoted the proliferation of damaged neuronal HT22 cells and inhibited ferroptosis through the modulation of Nrf2 and GPX4 pathways. This study provides a strong foundation for the development of neuroprotective drugs, highlighting the potential of tailored nanocopolymers in advanced neurorehabilitation therapies.
{"title":"Innovative glycochenodeoxycholic Acid-Acrylamide Nanopolymer carriers: Regulating upper critical solution temperature on neurorehabilitation","authors":"Kui Wang , Zhaoxiang Meng , Zhiqiang Wang , Xing Jin , Ting Zhao","doi":"10.1016/j.jics.2024.101397","DOIUrl":"10.1016/j.jics.2024.101397","url":null,"abstract":"<div><div>Neurorehabilitation focuses on restoring function in patients with central and peripheral nervous system disorders, yet effective therapeutic options remain scarce. This study introduces a novel nanocopolymer, CaCO<sub>3</sub>-PAAm-GDCA, synthesized through reversible addition-fragmentation chain transfer polymerization of glycodeoxycholic acid, acrylamide, and CaCO<sub>3</sub>. This nanocopolymer exhibits a sharp and reversible insoluble-to-soluble transition in water at a temperature related to its upper critical solution temperature (UCST), which can be finely adjusted to a practical range around 37 °C, suitable for biomedical applications. The addition of β-cyclodextrin (β-CD) modulates this transition temperature by forming host-guest complexes, further enhancing the copolymer’s adaptability. When loaded with compound 1, the resulting CaCO<sub>3</sub>-PAAm-GDCA@1 significantly promoted the proliferation of damaged neuronal HT22 cells and inhibited ferroptosis through the modulation of Nrf2 and GPX4 pathways. This study provides a strong foundation for the development of neuroprotective drugs, highlighting the potential of tailored nanocopolymers in advanced neurorehabilitation therapies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101397"},"PeriodicalIF":3.2,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Resistance to antimicrobials is one of our most significant worldwide challenges. In Africa, around 31 % of the infections of urinary tract (UTIs) initiated by Escherichia coli (E. coli) have been observed to develop ciprofloxacin (CIP) resistance. As a result, significant efforts have been made to investigate novel and improved antibiotics. This study aimed at synthesizing iron oxide nanoparticles (IONPs) using banana peels (Musa Spp.) extract for delivery of CIP against resistant E. coli.
Methods
A green synthesis method was used for the synthesis of IONPs using FeCl3.6H2O as a precursor and banana peel extract as a reducing and stabilizing agent. The physicochemical characteristics of the formed nanoparticles (NPs) were characterized using different methods.
Results
The formation of hematite (α-Fe2O3) was confirmed with its FTIR characteristic peak at 461 cm−1, 542 cm−1, and 1131 cm−1. The size of synthesized IONPs was found to be 10.4 nm 1.98, 48 nm 0.9, and 67.3 nm 0.9 under XRD, SEM, and DLS measurements respectively. CIP-IONPs had almost the maximum drug loading capacity (33.3 % 0.67) with fast and slow drug release patterns at gastric and intestinal or blood pH respectively, and it had a promising resistant reversal with a zone of inhibition (ZOI) 22 mm ± 0.15 against resistance E. coli.
Conclusion
The green synthesis of IONP using banana peel extract represents a novel and eco-friendly approach for the delivery of ciprofloxacin, with potential applications in addressing antimicrobial resistance.
{"title":"Synthesis and evaluation of iron oxide nanoparticles from banana peel (Musa spp.) extract for the delivery of ciprofloxacin against resistant Escherichia coli","authors":"Aychew Mekuriaw Tegegne , Muluken Nigatu Selam , Gebremariam Birhanu Wondie","doi":"10.1016/j.jics.2024.101393","DOIUrl":"10.1016/j.jics.2024.101393","url":null,"abstract":"<div><h3>Background and objective</h3><div>Resistance to antimicrobials is one of our most significant worldwide challenges. In Africa, around 31 % of the infections of urinary tract (UTIs) initiated by <em>Escherichia coli</em> (<em>E. coli</em>) have been observed to develop ciprofloxacin (CIP) resistance. As a result, significant efforts have been made to investigate novel and improved antibiotics. This study aimed at synthesizing iron oxide nanoparticles (IONPs) using banana peels (<em>Musa Spp</em>.) extract for delivery of CIP against resistant <em>E. coli</em>.</div></div><div><h3>Methods</h3><div>A green synthesis method was used for the synthesis of IONPs using FeCl<sub>3</sub>.6H<sub>2</sub>O as a precursor and banana peel extract as a reducing and stabilizing agent. The physicochemical characteristics of the formed nanoparticles (NPs) were characterized using different methods.</div></div><div><h3>Results</h3><div>The formation of hematite (α-Fe<sub>2</sub>O<sub>3</sub>) was confirmed with its FTIR characteristic peak at 461 cm<sup>−1</sup>, 542 cm<sup>−1</sup>, and 1131 cm<sup>−1</sup>. The size of synthesized IONPs was found to be 10.4 nm <span><math><mrow><mo>±</mo></mrow></math></span> 1.98, 48 nm <span><math><mrow><mo>±</mo></mrow></math></span> 0.9, and 67.3 nm <span><math><mrow><mo>±</mo></mrow></math></span> 0.9 under XRD, SEM, and DLS measurements respectively. CIP-IONPs had almost the maximum drug loading capacity (33.3 % <span><math><mrow><mo>±</mo></mrow></math></span> 0.67) with fast and slow drug release patterns at gastric and intestinal or blood pH respectively, and it had a promising resistant reversal with a zone of inhibition (ZOI) 22 mm ± 0.15 against resistance <em>E. coli</em>.</div></div><div><h3>Conclusion</h3><div>The green synthesis of IONP using banana peel extract represents a novel and eco-friendly approach for the delivery of ciprofloxacin, with potential applications in addressing antimicrobial resistance.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101393"},"PeriodicalIF":3.2,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chitosan (Cs) supported heterogeneous catalysts of Fe(III) and Ni(II) is developed by the equimolar reaction of two schiff base ligands, L1 [Cs-HACP] and L2 [ANI-HACP] and Metal salts {where Metal = Fe(III) and Ni(II)}with chitosan. The L1 ligand is prepared by the reaction of chitosan (Cs) and ortho hydroxyl (HACP) acetophenone in methanol and L2 ligand is prepared by the condensation of aniline (ANI) and ortho hydroxyl acetophenone (HACP) in solvent free condition. The prepared catalysts {M-[Cs-L1-L2]Cl2} are characterized by different analytical techniques viz. scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), powder X-ray diffraction (XRD), Thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), Raman, UV-VIS-NIR, X-ray photoelectron spectroscopy (XPS) and computational studies. The catalytic behavior of newly synthesized catalysts are tested for the C–H activation using 70 % tert-butyl hydroperoxide (TBHP). The best results are obtained for tetralin oxidation. The order of catalytic reactivity of {M-[Cs-L1-L2]Cl2}catalyst is in decreasing order: {Fe(III)-[Cs-L1-L2]Cl2} > {Ni(II)-[Cs-L1-L2]Cl2}. The {Fe(III)-[Cs-L1-L2]Cl2} gives maximum conversion 81.99 % of tetralin with 84.50 % selectivity of tetralone (T-lone) and 6.47 % selectivity of tetralol (T-lol) after 5 h of reaction at 80 °C temperature. The chitosan based heterogeneous catalyst is easy to separate and recover. It can be recycled seven times.
{"title":"C–H bond activation over chitosan based Fe(III) and Ni(II) catalysts","authors":"Neha Tiwari , Charvi Pandey , Jagat Singh Kirar , Savita Khare","doi":"10.1016/j.jics.2024.101395","DOIUrl":"10.1016/j.jics.2024.101395","url":null,"abstract":"<div><div>Chitosan (Cs) supported heterogeneous catalysts of Fe(III) and Ni(II) is developed by the equimolar reaction of two schiff base ligands, L<sub>1</sub> [Cs-HACP] and L<sub>2</sub> [ANI-HACP] and Metal salts {where Metal = Fe(III) and Ni(II)}with chitosan. The L<sub>1</sub> ligand is prepared by the reaction of chitosan (Cs) and ortho hydroxyl (HACP) acetophenone in methanol and L<sub>2</sub> ligand is prepared by the condensation of aniline (ANI) and ortho hydroxyl acetophenone (HACP) in solvent free condition. The prepared catalysts {M-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} are characterized by different analytical techniques viz. scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), powder X-ray diffraction (XRD), Thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), Raman, UV-VIS-NIR, X-ray photoelectron spectroscopy (XPS) and computational studies. The catalytic behavior of newly synthesized catalysts are tested for the C–H activation using 70 % <em>tert</em>-butyl hydroperoxide (TBHP). The best results are obtained for tetralin oxidation. The order of catalytic reactivity of {M-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>}catalyst is in decreasing order: {Fe(III)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} > {Ni(II)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>}. The {Fe(III)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} gives maximum conversion 81.99 % of tetralin with 84.50 % selectivity of tetralone (T-lone) and 6.47 % selectivity of tetralol (T-lol) after 5 h of reaction at 80 °C temperature. The chitosan based heterogeneous catalyst is easy to separate and recover. It can be recycled seven times.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101395"},"PeriodicalIF":3.2,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lignocellulosic biomass valorization has become an intensive area of research due to the importance of renewable nature and availability of biomass. However, biomass fractionation and depolymerization produce numerous datasets, that are difficult to visualise and interpret for the scale-up of the process. Therefore, machine learning algorithms, which can discover hidden patterns in data are applied to these datasets. Reductive Catalytic Fractionation (RCF) of lignocellulosic biomass is an emerging methodology to valorize biomass completely and effectively. Herein, the present work includes the Correlation Analysis and the Principal Component Analysis (PCA) of product distribution obtained from RCF of cotton stalks. Interactions between process variables and delignification (DL), sugar retention (SR), total phenolic monomers (PM), and individual phenolic monomers yield were evaluated. Correlations among DL, SR, and PM yields were also evaluated at different reaction conditions through PCA, which were explained using the reaction mechanism and molecular chemistry of lignin.
{"title":"Unlocking biomass valorization: Machine Learning insights for Reductive Catalytic Fractionation of cotton stalks","authors":"Meenu Jindal , Aditya Gupta , Priyanka Uniyal , Thallada Bhaskar","doi":"10.1016/j.jics.2024.101394","DOIUrl":"10.1016/j.jics.2024.101394","url":null,"abstract":"<div><div>Lignocellulosic biomass valorization has become an intensive area of research due to the importance of renewable nature and availability of biomass. However, biomass fractionation and depolymerization produce numerous datasets, that are difficult to visualise and interpret for the scale-up of the process. Therefore, machine learning algorithms, which can discover hidden patterns in data are applied to these datasets. Reductive Catalytic Fractionation (RCF) of lignocellulosic biomass is an emerging methodology to valorize biomass completely and effectively. Herein, the present work includes the Correlation Analysis and the Principal Component Analysis (PCA) of product distribution obtained from RCF of cotton stalks. Interactions between process variables and delignification (DL), sugar retention (SR), total phenolic monomers (PM), and individual phenolic monomers yield were evaluated. Correlations among DL, SR, and PM yields were also evaluated at different reaction conditions through PCA, which were explained using the reaction mechanism and molecular chemistry of lignin.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101394"},"PeriodicalIF":3.2,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-21DOI: 10.1016/j.jics.2024.101385
Hany M. Abd El-Lateef , Mai M. Khalaf , M. Gouda , Obaid A. Alharbi , Antar A. Abdelhamid , Amer A. Amer , Abdelrahim Fathy Ismail , Aly Abdou
This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H2PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H2PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe2(PDN)(H2O)4(Cl)4] and [Cu2(PDN)(H2O)6(Cl)2], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni2(PDN)(H2O)2(Cl)2]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H2PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against P. aeruginosa (21.44 ± 0.28 mm) and S. aureus (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against E. coli (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against B. cereus (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for Escherichia coli, 3CKU for Aspergillus flavus, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H2PDN & its metal complexes. The results propose promising potential for the application of H2PDN and its metal complexes as novel therapeutic agents with diverse biological activities.
{"title":"Fabrication, structural, DFT, biological and molecular docking studies of Fe(III), Ni(II), and Cu(II) complexes based on Schiff-base derived from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde","authors":"Hany M. Abd El-Lateef , Mai M. Khalaf , M. Gouda , Obaid A. Alharbi , Antar A. Abdelhamid , Amer A. Amer , Abdelrahim Fathy Ismail , Aly Abdou","doi":"10.1016/j.jics.2024.101385","DOIUrl":"10.1016/j.jics.2024.101385","url":null,"abstract":"<div><div>This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H<sub>2</sub>PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H<sub>2</sub>PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>4</sub>(Cl)<sub>4</sub>] and [Cu<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>6</sub>(Cl)<sub>2</sub>], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni<sub>2</sub>(PDN)(H<sub>2</sub>O)<sub>2</sub>(Cl)<sub>2</sub>]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H<sub>2</sub>PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against <em>P. aeruginosa</em> (21.44 ± 0.28 mm) and <em>S. aureus</em> (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against <em>E. coli</em> (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against <em>B. cereus</em> (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for <em>Escherichia coli</em>, 3CKU for <em>Aspergillus flavus</em>, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H<sub>2</sub>PDN & its metal complexes. The results propose promising potential for the application of H<sub>2</sub>PDN and its metal complexes as novel therapeutic agents with diverse biological activities.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101385"},"PeriodicalIF":3.2,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-20DOI: 10.1016/j.jics.2024.101368
Reena Ravindran , R. Minitha , Shiji Fazil , A. Sarau Devi , T.K. Sindhu , S. SanthoshKumar
Using a hydrazochromandione ligand, a straightforward chemical process is used to create zinc(II) complexes (1 and 2) with five coordination. Elemental microanalysis and a range of spectroscopic techniques (FT-IR, 1H NMR and electronic spectroscopy) were used to characterize the ligand and Zn(II) complexes. Single crystal X-ray diffraction was used to identify the crystal structures of HL, complex 1 and 2, and the results showed that ligand has monoclinic system with centrosymmetric space group P21/n. Through ONO donor atoms, Zn(II) metal is coordinated to the ligand in the same way as monoanionic. Two Zn(II) complexes with a deformed square pyramidal geometry surrounding them. Interestingly, relatively strong hydrogen bonds and p-p interactions that result in supramolecular architectures preserve the stabilization of the crystal lattices. Comparing two Zn(II) complexes to hydrazochromandione ligand, they exhibit good non-linear optical response.
该研究利用一种肼基苯并二氢吡喃二酮配体，通过简单的化学方法制备出具有五个配位的锌（II）配合物（1 和 2）。元素微量分析和一系列光谱技术（傅立叶变换红外光谱、1H NMR 和电子光谱）被用来表征配体和锌（II）配合物。利用单晶 X 射线衍射来确定 HL、复合物 1 和 2 的晶体结构，结果表明配体为单斜体系，中心对称空间群为 P21/n。金属锌（II）通过 ONO 供体原子与配体配位，配位方式与单阴离子配位方式相同。两个 Zn（II）配合物的周围存在变形的正方形金字塔几何结构。有趣的是，超分子结构中相对较强的氢键和 p-p 相互作用保持了晶格的稳定性。将两种锌（II）配合物与肼基色曼二酮配体进行比较，它们表现出良好的非线性光学响应。
{"title":"Synthesis, crystal structure, spectral analysis and NLO studies of five-coordinate Zn(II) complexes of hydrazochromandione","authors":"Reena Ravindran , R. Minitha , Shiji Fazil , A. Sarau Devi , T.K. Sindhu , S. SanthoshKumar","doi":"10.1016/j.jics.2024.101368","DOIUrl":"10.1016/j.jics.2024.101368","url":null,"abstract":"<div><div>Using a hydrazochromandione ligand, a straightforward chemical process is used to create zinc(II) complexes (<strong>1</strong> and <strong>2</strong>) with five coordination. Elemental microanalysis and a range of spectroscopic techniques (FT-IR, <sup>1</sup>H NMR and electronic spectroscopy) were used to characterize the ligand and Zn(II) complexes. Single crystal X-ray diffraction was used to identify the crystal structures of HL, complex <strong>1</strong> and <strong>2</strong>, and the results showed that ligand has monoclinic system with centrosymmetric space group P21/n. Through ONO donor atoms, Zn(II) metal is coordinated to the ligand in the same way as monoanionic. Two Zn(II) complexes with a deformed square pyramidal geometry surrounding them. Interestingly, relatively strong hydrogen bonds and p-p interactions that result in supramolecular architectures preserve the stabilization of the crystal lattices. Comparing two Zn(II) complexes to hydrazochromandione ligand, they exhibit good non-linear optical response.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101368"},"PeriodicalIF":3.2,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-20DOI: 10.1016/j.jics.2024.101391
Deepanshu Garg, Aarya Vashishth, Maharsh Jayadeep Jayawant, Virupaksha A. Bastikar
Major depressive disorder (MDD) and other psychiatric conditions are debilitating illnesses affecting millions globally. Catechol-O-methyltransferase (COMT), an enzyme that regulates dopamine and norepinephrine breakdown in the brain, has emerged as a potential therapeutic target for these disorders. This study explores the inhibitory potential of plant secondary metabolites against S-COMT using computational techniques. COMT exists in two isoforms: membrane-bound COMT (MB-COMT), primarily found in brain neurons, and soluble COMT (S-COMT), present in peripheral tissues. S-COMT, particularly in the prefrontal cortex, is crucial for regulating neurotransmitters and maintaining cognitive function. Studies suggest S-COMT variants might be linked to the development of depression, schizophrenia, and other psychiatric disorders. Current COMT inhibitors often suffer from limitations, necessitating the exploration of novel therapeutic strategies. This study employed in-silico methods to investigate plant secondary metabolites as potential S-COMT inhibitors. Here, we describe the S-COMT protein structure retrieval and validation, followed by molecular docking simulations to identify plant compounds with the strongest binding affinity to the receptor's active site. Key amino acid residues involved in these interactions were also analyzed. Furthermore, molecular dynamics simulations were conducted to assess the stability of the top-scoring protein-ligand complexes over a 100-ns timeframe. The results explored the stability of ligand binding within the active site and its impact on the overall conformation of the S-COMT receptor. Our findings highlight promising therapeutic potential for these plant-derived compounds. Further in vitro and in vivo studies are warranted to validate their efficacy and safety for potential clinical applications in treating S-COMT-related disorders.
Subjects
Bioinformatics and Computational Biology, Proteomics, Neurogenerative Diseases.
{"title":"Molecular Mechanics Demonstrate S-COMT as promising therapeutic receptor when analyzed with secondary plant metabolites","authors":"Deepanshu Garg, Aarya Vashishth, Maharsh Jayadeep Jayawant, Virupaksha A. Bastikar","doi":"10.1016/j.jics.2024.101391","DOIUrl":"10.1016/j.jics.2024.101391","url":null,"abstract":"<div><div>Major depressive disorder (MDD) and other psychiatric conditions are debilitating illnesses affecting millions globally. Catechol-<em>O</em>-methyltransferase (COMT), an enzyme that regulates dopamine and norepinephrine breakdown in the brain, has emerged as a potential therapeutic target for these disorders. This study explores the inhibitory potential of plant secondary metabolites against S-COMT using computational techniques. COMT exists in two isoforms: membrane-bound COMT (MB-COMT), primarily found in brain neurons, and soluble COMT (S-COMT), present in peripheral tissues. S-COMT, particularly in the prefrontal cortex, is crucial for regulating neurotransmitters and maintaining cognitive function. Studies suggest S-COMT variants might be linked to the development of depression, schizophrenia, and other psychiatric disorders. Current COMT inhibitors often suffer from limitations, necessitating the exploration of novel therapeutic strategies. This study employed in-silico methods to investigate plant secondary metabolites as potential S-COMT inhibitors. Here, we describe the S-COMT protein structure retrieval and validation, followed by molecular docking simulations to identify plant compounds with the strongest binding affinity to the receptor's active site. Key amino acid residues involved in these interactions were also analyzed. Furthermore, molecular dynamics simulations were conducted to assess the stability of the top-scoring protein-ligand complexes over a 100-ns timeframe. The results explored the stability of ligand binding within the active site and its impact on the overall conformation of the S-COMT receptor. Our findings highlight promising therapeutic potential for these plant-derived compounds. Further in vitro and in vivo studies are warranted to validate their efficacy and safety for potential clinical applications in treating S-COMT-related disorders.</div></div><div><h3>Subjects</h3><div>Bioinformatics and Computational Biology, Proteomics, Neurogenerative Diseases.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101391"},"PeriodicalIF":3.2,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101389
Arup Mandal
The use of transition metal complexes as anti-cancer agents became most practiced since the discovery and approval of cis-platin in 1978. Different analogues of platinum complexes were discovered and further investigated to find maximum efficiency on the target. But it was soon realized, the Pt-complexes had numerous side effects like resistance, neurotoxicity, etc. by which they couldn't reach to their final expectation. Hence, scientists researched other efficient alternatives, which can defeat the limitations of platinum analogues and shows capability in induced tumour cell death. In this review, we attempted to discuss how rhodium analogues can be a better alternative than cis-platin as an anti-cancer agent.
{"title":"Alternative of cisplatin - Introduction of rhodium analogues","authors":"Arup Mandal","doi":"10.1016/j.jics.2024.101389","DOIUrl":"10.1016/j.jics.2024.101389","url":null,"abstract":"<div><div>The use of transition metal complexes as anti-cancer agents became most practiced since the discovery and approval of <em>cis</em>-platin in 1978. Different analogues of platinum complexes were discovered and further investigated to find maximum efficiency on the target. But it was soon realized, the Pt-complexes had numerous side effects like resistance, neurotoxicity, etc. by which they couldn't reach to their final expectation. Hence, scientists researched other efficient alternatives, which can defeat the limitations of platinum analogues and shows capability in induced tumour cell death. In this review, we attempted to discuss how rhodium analogues can be a better alternative than <em>cis</em>-platin as an anti-cancer agent.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101389"},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101382
Mohammad Valipour, Setareh Habibzadeh, Masoumeh Taherimehr
Tetrazole, as a heterocyclic compound, exhibits a wide spectrum of applications in various industries. This research focuses on utilizing a natural catalyst in the synthesis of tetrazole derivatives. Leveraging the acidic nature of lemon juice (LJ), we employed it as a potential catalyst in the synthesis of 5-substituted-1H-tetrazole. LJ would act as the reaction medium as well. This synthesis involves the cycloaddition reaction (3 + 2) of sodium azide to benzonitrile under solvent-free conditions. Optimization of the reaction conditions including temperature, reaction time, and solvent type was tuned towards the highest yield considering the mild reaction time. The best product yield (97 %) was obtained at 90 °C, 40 min, in the absence of additional solvent. Various benzonitrile derivatives were examined at the optimized reaction condition.
{"title":"Synthesis of 5-substituted-1H-tetrazoles by lemon juice as a homogeneous and natural catalyst under green reaction conditions","authors":"Mohammad Valipour, Setareh Habibzadeh, Masoumeh Taherimehr","doi":"10.1016/j.jics.2024.101382","DOIUrl":"10.1016/j.jics.2024.101382","url":null,"abstract":"<div><div>Tetrazole, as a heterocyclic compound, exhibits a wide spectrum of applications in various industries. This research focuses on utilizing a natural catalyst in the synthesis of tetrazole derivatives. Leveraging the acidic nature of lemon juice (LJ), we employed it as a potential catalyst in the synthesis of 5-substituted-1H-tetrazole. LJ would act as the reaction medium as well. This synthesis involves the cycloaddition reaction (3 + 2) of sodium azide to benzonitrile under solvent-free conditions. Optimization of the reaction conditions including temperature, reaction time, and solvent type was tuned towards the highest yield considering the mild reaction time. The best product yield (97 %) was obtained at 90 °C, 40 min, in the absence of additional solvent. Various benzonitrile derivatives were examined at the optimized reaction condition.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101382"},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-19DOI: 10.1016/j.jics.2024.101374
J. Tracy , S. Gnanam , M. Thirunavukkarasu , C. Esther Jeyanthi , S. Muthu , J. Gajendiran , G. Thennarasu , R. Siddheswaran , P. Prabakaran , Jamal M. Khaled
This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH2 functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability ( 1.3618 × 10−30 e.s.u.) indicating promising nonlinear optical properties.
{"title":"Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid","authors":"J. Tracy , S. Gnanam , M. Thirunavukkarasu , C. Esther Jeyanthi , S. Muthu , J. Gajendiran , G. Thennarasu , R. Siddheswaran , P. Prabakaran , Jamal M. Khaled","doi":"10.1016/j.jics.2024.101374","DOIUrl":"10.1016/j.jics.2024.101374","url":null,"abstract":"<div><div>This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH<sub>2</sub> functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability (<span><math><mrow><mrow><mo>⟨</mo><mi>β</mi><mo>⟩</mo></mrow><mo>=</mo></mrow></math></span> 1.3618 × 10<sup>−30</sup> e.s.u.) indicating promising nonlinear optical properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 11","pages":"Article 101374"},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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