Journal of Molecular Structure最新文献

{"title":"Synthesis, characterization, anxiolytic and anticonvulsant activity, DFT, molecular docking, DMPK studies of chalcone derived from maleic anhydride","authors":"","doi":"10.1016/j.molstruc.2024.140466","DOIUrl":"10.1016/j.molstruc.2024.140466","url":null,"abstract":"<div><div>Anxiety typically doesn't cause convulsions, but intense stress can reduce the threshold for convulsive bouts in predisposed individuals. Chalcones are known to act directly on the central nervous system (CNS) and the presence of electron donor and acceptor groups attached to the aromatic rings in various positions can alter the properties of the molecule. Thus, this work investigated the anxiolytic and anticonvulsant potential of the new chalcone derivative (<em>E</em>)-6-(4-((<em>E</em>)-3-(3-nitrophenyl)acryloyl)phenyl)-5-oxohex-2-enoic acid (CAMEL). ¹H and ¹³C NMR and ATR-FTIR analyses helped to determine the molecular structure of this chalcone. The energy gap analysis and the higher hardness values than the softness values confirm the stability of CAMEL, with CGDRs indicating that it is more electrophilic in nature. In relation to its potential anxiolytic effect, the tested dose of 40 mg kg^-1 of the derivative showed behavior like Diazepam, with activity via GABAA. In addition, the derivative also exhibited a possible anticonvulsant effect at the dose of 20 mg kg^-1, being like Diazepam, showing involvement in stages 2 and 3 of GABAA receptors in this process. Given the anxiolytic and anticonvulsant activity shown in vivo and <em>in silico</em> tests, CAMEL is a promising candidate for the treatment of diseases that affect the CNS.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New charge transfer complex between melamine and 4-nitrobenzoic acid: Synthesis, spectroscopic characterization, and DFT studies","authors":"","doi":"10.1016/j.molstruc.2024.140469","DOIUrl":"10.1016/j.molstruc.2024.140469","url":null,"abstract":"<div><div>The charge transfer (CT) complex [MA(NBA)] was synthesized by combining melamine (<strong>MA</strong>) as the electron donor with 4-nitrobenzoic acid (<strong>NBA</strong>) as the acceptor in a stoichiometric ratio of 1:1. The complex was characterized using IR, NMR, and UV–vis spectroscopy, as well as elemental analysis. Computational analysis was carried out by density functional theory (DFT) studies using the B3LYP function with basis set 6–311 G (d, p) in the gas phase and DMSO. DFT calculations were in good agreement with the experimental data, providing further evidence of the complex's structure and stability. The gap energy (∆E_g) value for the [MA(NBA)] complex is 4.019 <em>eV</em>. This outcome provides strong proof of the charge transfer process occurring from the donor part (mainly HOMO) to the acceptor part (mainly LUMO), leading to the formation of the CT complex. Thermodynamic and molecular quantum parameters were also calculated to understand the stability and reactivity of the charge transfer complex and to show the spontaneity of the complex formation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Visible-light-promoted [3 + 2] cycloaddition for the synthesis of spirooxindoles under external photocatalyst-free conditions","authors":"","doi":"10.1016/j.molstruc.2024.140434","DOIUrl":"10.1016/j.molstruc.2024.140434","url":null,"abstract":"<div><div>A visible-light-promoted [3 + 2] cycloaddition of 3-alkenylindole-2-ones with 2-mercaptoimidazoles for the construction of diverse imidazo[2,1-<em>b</em>]thiazole fused 3,3′-spirooxindoles has been developed. Mechanism studies have shown that this transformation is initiated through visible-light excitation of 3-alkenylindole-2-ones, rather than an electron donor-acceptor (EDA) complexes-promoted process. In summary, we have successfully developed a method for simultaneously constructing C−N and C−S bonds under visible-light conditions, and synthesized over 40 examples of new nitrogen- and sulfur-containing fused heterocyclic compounds with potential biological activity with a yield of up to 99 %. This method exhibits simple operation, mild reaction conditions, high atom economy, good functional group tolerance and does not require the use of any transition metals and external photocatalysts. Gram-scale reaction further demonstrates the practicality of this protocol.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal growth, linear optical, thermal, mechanical and third-order nonlinear optical properties of 1,3-diphenyl prop‑2-en-1-one single crystals","authors":"","doi":"10.1016/j.molstruc.2024.140426","DOIUrl":"10.1016/j.molstruc.2024.140426","url":null,"abstract":"<div><div>This work brings out the viability of the chalcone derivative (E)-1,3-diphenyl-2-propen-1-one (DPP) for industrial applications in nonlinear optical technology and device fabrication, through investigations on its crystal structure and nonlinear optical properties. The unit cell features of the DPP single crystals grown by slow evaporation solution growth method have been determined and hkl values indexed. The optical transparency of DPP in the near infrared and visible range is found to be admirable and an optical bandgap of 3.42 eV is revealed in the UV–Vis-NIR analysis. The work hardening coefficient (<span><math><mi>n</mi></math></span>) of DPP, determined as 2 from Vickers microhardness measurement, shows the moderate mechanical strength of the crystal. The Laser Damage Threshold value of 3.9 GW/cm² sheds light on the high tolerance of DPP to optical damage and suggests its suitability in device fabrication. The potential of DPP crystal in nonlinear optical applications is suggested from its superior value of 1.16×10⁻⁷ esu for third order susceptibility and appealing values of other nonlinear optical parameters.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectroscopy, solvation effect, topology and molecular docking studies on 2,2′-((1,2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(4-bromophenol)","authors":"","doi":"10.1016/j.molstruc.2024.140468","DOIUrl":"10.1016/j.molstruc.2024.140468","url":null,"abstract":"<div><div>The 2,2′-((1,2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(4-bromophenol) (5BSOP) Schiff base was synthesized, characterized using different spectroscopic techniques, and the data are compared with predictions from DFT computations. The calculated energy values are -8.65 eV (HOMO) and -6.66 eV (LUMO), and the energy gap was found to be 1.99 eV. The reactive atom sites in the chemical are identified by MEP analysis. The locations of localized and delocalized orbitals are revealed through ELF and LOL surface maps. The sites of non-covalent interactions are exposed by RDG and NCI analysis. The possible inter and intra-molecular interactions were determined by NBO analysis and the highest stabilization energy observed was 40.07 kcal/mol. Biological performance as a HMGCS2 expression enhancer was predicted by Pass online studies. Molecular docking simulation with protein 706I having HMGCS2 expression inhibition characteristics revealed a stable receptor-ligand interaction pose at a binding energy of -4.74 kcal/mol. The interaction of the Phe61 amino acid chain of 706I with 5BSOP through conventional H-bond expressed a bond distance of 3.24 <strong>Å</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated computational and experimental approaches to identify new papain-like protease inhibitors","authors":"","doi":"10.1016/j.molstruc.2024.140460","DOIUrl":"10.1016/j.molstruc.2024.140460","url":null,"abstract":"<div><div>SARS-CoV-2 papain-like protease (PLpro), a key viral protease, plays a crucial role in the viral replication and pathogenesis, making it an attractive target for the development of antiviral therapies. Thus to target PLpro, the chlorogenic acid was chosen based on its well-established characteristics as a natural compound with inhibitory properties against viral proteases. The research strategy involved a synergistic combination of <em>in-silico</em> and <em>in-vitro</em> techniques, enabled successful identification of a natural inhibitor for PLpro. In the docking analysis, it was observed that chlorogenic acid exhibited a more pronounced interaction energy with PLpro compared to GRL0617. Additionally, the molecular dynamics simulations demonstrated remarkable stability of the chlorogenic acid-PLpro complex, along with close proximity in conformational dynamics. The assessment of post-processing end-state free energies indicated comparable affinities for both molecules. Furthermore, the enzymatic inhibition assay performed for dose-response analysis provided validation for chlorogenic acid as a potential inhibitor of PLpro. This experimental assessment strengthens the evidence supporting the inhibitory activity of chlorogenic acid against PLpro. Overall, this comprehensive analysis serves as a valuable platform for the development of potential therapeutic candidates targeting PLpro, offering promising prospects for combating SARS-CoV-2.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142539141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, design, biological activity, DFT study and molecular docking of new 1,2,4-triazine and 1,2,4-triazol derivatives bearing the phthalazine moiety","authors":"","doi":"10.1016/j.molstruc.2024.140384","DOIUrl":"10.1016/j.molstruc.2024.140384","url":null,"abstract":"<div><div>The present work aims to synthesise a series of new compounds with a combination of 1,2,4-triazine and 1,2,4-triazole with a phthalazine components that have been created from compound (<strong>M4</strong>). The structural formula of these new compounds was confirmed by FT-IR, ¹HNMR , ¹³CNMR and Mass spectra. Density functional theory (DFT) simulations utilising the Gausean-9 programme were used to rationalise the mechanism of all novel compounds. They demonstrations that the energy gap between compounds (<strong>M8–M10</strong>) is 0.09951 a.u., 0.108133 a.u. and 0.9857 a.u., respectively, between HOMO and LOMO. The molecular docking analysis unveiled the existence of several derivatives exhibiting significant binding affinities and unique interaction patterns with the target proteins. Derivatives M8–10 have been identified as the most favourable candidates, demonstrating the highest binding energies and a diverse range of interaction types, such as hydrogen bonding and pi interactions, across various distances. Derivative (M8–10) exhibits the highest binding energy at <em>S</em> = -8.15, -8.18, or -8.28 Kcal/mol with the 2VAM receptor and -8.52, -8.78 and -9.04 Kcal/mol with the 2G1H receptor. The analysis of the inhibition of the growth values in different concentrations against both <em>Escherichia coli</em> and <em>Bacillus subtilis</em> bacteria compared with amoxicillin. The presented research obviously demonstrates that compounds (<strong>M8–10</strong>) can serve as promising candidates for alternatives to new medications. The empirical findings were consistent with the anticipated outcomes derived from the molecular docking analysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Using novel open-framework copper borovanadate as an effective catalyst in the conversion of cyclohexanol to cyclohexanone","authors":"","doi":"10.1016/j.molstruc.2024.140449","DOIUrl":"10.1016/j.molstruc.2024.140449","url":null,"abstract":"<div><div>A new open-framework copper borovanadate containing two oxidation states of V⁴⁺ and V⁵⁺ cations {[Cu₅(1,2-dap)₁₀][V^V₂V^IV₁₀B₁₈O₅₄(OH)₆(H₂O)]}·2H₃BO₃·9H₂O (1,2-dap: 1, 2-propylene diamine) (1) using 1,2-dap as template agent has been successfully prepared. It is composed of five coordination cations [Cu(1,2-dap)₂]²⁺and one borovanadate anion [V^V₂V^IV₁₀B₁₈O₅₄(OH)₆(H₂O)]^10- constructed by one {B₁₈O₃₀(OH)₆} and two {V₆O₁₈} subunits, as well as two isolated H₃BO₃ molecules and nine H₂O molecules. The compound exhibits for the first time penta-coordinated copper cations, uncoordinated H₃BO₃ molecules and 1, 2-dap ligands in the series of open-framework borovanadates. Its UV diffuse-reflectance spectrum, Mott-Schottky curve, fluorescent emission, chromaticity and second-order lifetime were investigated in detail. The stable pH range (5.8–2.3) of the borovanadate anion in DMF solution was explored by means of fluorescence and UV spectra. In particular, it showed effective catalytic activity in the conversion of cyclohexanol to cyclohexanone (conversion: 86.8 %, selectivity: 97.4 %). The possible catalytic mechanism for the catalytic reaction had been also established. The studies revealed that the borovanadate could be used as a potential stable catalyst for the selective oxidation of cyclohexanol.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of value-added soybean oil cake based carbon quantum dots for in-vitro biomedical applications","authors":"","doi":"10.1016/j.molstruc.2024.140447","DOIUrl":"10.1016/j.molstruc.2024.140447","url":null,"abstract":"<div><div>Carbon quantum dots (C-dots) enthused the inquisitiveness of investigators in biomedicine due to their distinctive features including minimal toxicity, superior water solubility and biocompatibility. This study uses an environmental friendly hydrothermal approach to create high-fluorescent agricultural residue-derived carbon quantum dots from Soybean Oil Cake (SOC). The synthesized SOC<img>C-Dots were examined by physiochemical techniques such as High-Resolution Transmission Electron Microscopy (HR-TEM), UV–Visible spectroscopy (UV–Vis), Photoluminescence (PL), Fourier Transform Infrared Spectroscopy (FT-IR), X-ray diffraction analysis (XRD), Zeta potential and Raman Spectroscopy. The absorption peak at 275 nm is evident due to the presence of C = O bonds of π→π* transition. The synthesized SOC<img>C-Dots demonstrated the existence of several functional groups OH, C = O, and C<img>O stretching vibration. The particles collected display spherical morphology with an average of 3.25 nm size by HR-TEM analysis spectra. The photoluminescence showed stability against various excitation wavelengths and had a maximum emission peak at 445 nm. Anti-inflammatory activity is tested using a Bovine serum assay displaying significant results of 87.4 % for SOC<img>C-dots at a concentration of 50 µg/mL due to their superior biocompatibility and water solubility. The results of the cytotoxicity evaluation showed an 85 % survival rate among nauplii after 48 h at concentrations of 80 µg/mL, and the antioxidant activity exhibited outstanding performance, achieving an 87 % efficacy rate for SOC<img>C-dots at a concentration of 50 μg/mL</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning-assisted identification of potential cancer inhibitors: Multifunctional biomineralized CaCO3-polyethyleneimine nanoparticle carriers and their application in lung cancer therapy","authors":"","doi":"10.1016/j.molstruc.2024.140450","DOIUrl":"10.1016/j.molstruc.2024.140450","url":null,"abstract":"<div><div>Cancer, as a prevalent phenomenon among malignant tumors, has a late-stage diagnosis rate approaching half, significantly limiting treatment efficacy and imposing substantial physiological and psychological burdens on patients. Therefore, developing innovative therapeutic platforms that simultaneously optimize diagnostic accuracy, enhance therapeutic efficacy, and minimize side effects is a critical scientific challenge in the field of precision cancer medicine. In this study, we employed a simple and efficient one-pot synthesis method combined with polyethyleneimine (PEI)-mediated biomineralization technology to successfully prepare calcium carbonate-polyethyleneimine (CaCO₃-PEI) composite nanoparticles. These nanoparticles exhibit high pH sensitivity and can rapidly degrade under the mildly acidic conditions that mimic the tumor microenvironment, providing potential for targeted tumor therapy. Subsequently, we encapsulated compound 1, which has potential for lung cancer treatment, within the CaCO₃-PEI nanoparticles, successfully constructing the CaCO₃-PEI@1 composite system. Structural analysis of this composite system was conducted through characterization techniques. In vitro cell experiments demonstrated that the CaCO₃-PEI@1 composite system exhibited significant anticancer effects by effectively inhibiting cancer cell proliferation through the regulation of apoptosis-related protein Bax expression. This provides new insights and experimental evidence for the development of cancer treatment strategies. Based on the experiment and molecular docking identified activity against lung cancer, the compound 1 was used as the initiator for the machine learning model, and up to 10,000 episodes were generated, after thorough examination, it was found about two-thirds of the generated episodes were entirely different from each other, which demonstrated that the machine learning model was a powerful tool for designing of potential inhibitors against lung cancer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}