Polyhedron最新文献

{"title":"Dichloro-bis(theophylline)-copper(II) complex: Characterization of the physicochemical, computational pharmacokinetics, molecular docking, and cytotoxicity as potential antitumoral medicine","authors":"João G. de Oliveira Neto ,&nbsp;Jailton R. Viana ,&nbsp;Marinaldo V. Souza Júnior ,&nbsp;Luis H.S. Queiroz ,&nbsp;Aramys S. Reis ,&nbsp;Mateus R. Lage ,&nbsp;Eliana B. Souto ,&nbsp;Francisco F. de Sousa ,&nbsp;Adenilson O. dos Santos","doi":"10.1016/j.poly.2024.117234","DOIUrl":"10.1016/j.poly.2024.117234","url":null,"abstract":"<div><div>A dichloro-bis(theophylline)-copper(II) complex, named [Cu(theo)₂Cl₂], was synthesized, with the aim to characterize its physicochemical and pharmacological properties. The complex was obtained by the slow evaporation method, and the experimental and theoretical physicochemical properties were studied using X-ray powder diffraction (XRPD), ultraviolet (UV–vis) spectroscopy, density functional theory (DFT), Hirshfeld surfaces, thermogravimetric (TG), differential thermal analysis (DTA), Fourier-transform infrared (FT-IR) and Raman spectroscopy. XRPD study confirmed that its crystallographic phase belongs to the monoclinic symmetry with <em>C</em>₂/<em>c</em> (<span><math><msubsup><mi>C</mi><mrow><mn>2</mn><mi>h</mi></mrow><mn>6</mn></msubsup></math></span>) space group. Important theoretical properties such as structural parameters, spin density, molecular frontier orbitals, chemical reactivity descriptors, and electrostatic potential maps were also predicted using the implicit solvation method in ethanol and water as solvents, and vacuum condition. Hirshfeld surfaces and crystal void analyses were employed to evaluate the intermolecular interactions and unit cell-free spaces. All Raman and FT-IR vibration bands were assigned with the aid of DFT studies. Thermal analyses revealed that the complex has thermodynamic stability between 293 K and ∼ 465 K. In addition, solubility was determined to evaluate the complex dissolution profile. Computational pharmacokinetic analysis revealed the topological polar surface area of 111.78 Å², highlighting the potential of the developed complex for intestinal absorption, with low risk of hepatotoxicity and limited capacity to permeate the blood–brain barrier (BBB). Biological assays were carried out for the [Cu(theo)₂Cl₂] complex, suggesting that it has antitumor activity against PC-3 (prostate), MDA-MB-231 (breast), and HCT-116 (colorectal) tumor cells, also indicating a half-maximum inhibitory concentration value near 4.93–5.11 mM. Finally, molecular docking studies were computed to evaluate the mechanism of interaction between the complex and deoxyribonucleic acid double-stranded.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117234"},"PeriodicalIF":2.4,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Trivalent transition metal ion mediated template synthesis: In silico molecular docking, DNA binding, antimicrobial evaluation and DFT studies","authors":"Vikas Sangwan ,&nbsp;D.P. Singh","doi":"10.1016/j.poly.2024.117230","DOIUrl":"10.1016/j.poly.2024.117230","url":null,"abstract":"<div><div>In order to reduce the chances of multiple drug resistance, there is an urgent requirement for the designing of new antimicrobial agents. In this current research, series of novel hexaazamacrocyclic trivalent transition metal complexes of Chromium^III and Iron^III have been prepared by adopting the pathway of metal ion mediated template condensation. The newly synthesized macrocyclic complexes were analyzed by Infra-Red Spectroscopy, Carbon-Hydrogen-Nitrogen analyzer, UltraViolet–visible, Powder X-Ray Diffraction, Electron Paramagnetic Resonance, Magnetic Susceptibilities, Molar conductance, Electron Spray Ionisation-Mass Spectrometry and Thermogravimetric analysis techniques. The electro-lytic behaviour of the complexes was suggested by conductance (molar) values. All the complexes (T7-T12) can be formulated or represented as [MLX] X₂·yH₂O, where M = Fe^III, Cr^III and L is the macrocyclic ring resulting from 1,8-diaminonaphthalene and succinimide and X = NO₃⁻, Cl⁻, CH₃COO⁻ and y = 1 or 2. All the macrocyclic complexes have been anticipated to have a penta coordinated square pyramidal shape using several physico-analytical approaches. Monomeric nature of the complexes was confirmed by CHN analysis and mass spectral data. Powder X-Ray Diffraction studies were carried out for interpreting the crystallinity of the complexes. Density Functional Theory studies were performed for energy optimization and theoretical calculations of UV &amp; IR. The DNA interaction studies showed intercalative mode of binding is present in the newly designed complexes with the DNA. In addition to these, all the metal complexes were screened for their antibacterial and antifungal activity against pathogenic strains of bacteria and fungi, Complex T7 has effective bactericidal action against B. cereus and E. coli. Molecular docking studies were also performed on SARS Cov-2 and Mycobacterium tuberculosis. The used proteins are NSP15 Endoribonuclease from SARS CoV-2 and DNA of Mycobacterium tuberculosis H37Rv. The results revealed that complex T10 is having good binding affinity against DNA of Mycobacterium tuberculosis H37Rv.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117230"},"PeriodicalIF":2.4,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lead-free semiconductor materials with high phase transition temperature: [1-Methylimidazole][SbBr4]","authors":"Ji-Xing Gao,&nbsp;Zheng-Hui Hu,&nbsp;Jia-Le Song,&nbsp;Ping-Yuan Zhang,&nbsp;Xiang-Yu Shi,&nbsp;Shu-Sheng Wang,&nbsp;Su-Jing Zhang","doi":"10.1016/j.poly.2024.117233","DOIUrl":"10.1016/j.poly.2024.117233","url":null,"abstract":"<div><div>Semiconductor with structure phase change is a special multi-functional material, which plays an important role in the field of Solar Energy, information computing, sensor technology, artificial intelligence, etc. In this paper, the organic–inorganic lead-free semiconductor phase change material [1-Methylimidazole][SbBr₄] (<strong>1</strong>) was successfully constructed. The IR, TGA, DSC, VT-PXRD, solid-state UV–vis spectroscopy and temperature dependence of dielectric constant were characterized and analysed. Single crystal X-ray diffraction shows that at 298 K, the space group is <em>P</em>2₁/<em>c</em>, the point group 2/<em>m</em>; an endothermic and exothermic peak appeared near 386 K and 367 K in the DSC heating–cooling cycles. Near the corresponding phase transition temperature point, compound <strong>1</strong> exhibits a significant reversible change in the dielectric platform. Interestingly, the band gap of compound <strong>1</strong> is about 2.53 eV. The existence of such interesting physical properties is closely related to the interaction between cations and anions in the molecule and the connection of internal hydrogen bonds. By constructing organic–inorganic hybrid semiconductor materials, we hope to obtain semiconductor materials with phase transition properties and actively explore and provide some ideas and support for the application of new high-tech materials.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117233"},"PeriodicalIF":2.4,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption behavior of temozolomide, carmustine, procarbazine, and lomustine anticancer drugs on zinc oxide nanocage: A DFT study","authors":"H.R. Abd El-Mageed ,&nbsp;Mahmoud K. Abdel-Latif ,&nbsp;Nayra A.M. Moussa ,&nbsp;Abdallah I.M. Rabee ,&nbsp;Mohamed A. El-Tayeb ,&nbsp;Mahmoud A.A. Ibrahim ,&nbsp;Abdallah J. Abu Namous ,&nbsp;H.M. Abd El-Salam","doi":"10.1016/j.poly.2024.117232","DOIUrl":"10.1016/j.poly.2024.117232","url":null,"abstract":"<div><div>The adsorption behavior of zinc oxide (Zn₁₂O₁₂) nanocage toward delivering the temozolomide (TMZ), carmustine (CM), procarbazine (PR), and lomustine (LO) anticancer drugs was herein investigated utilizing the density functional theory (DFT) method. The emerging outcomes unveiled the potential efficiency of the Zn₁₂O₁₂ nanocage toward adsorbing the TMZ, CM, PR, and LO drugs and showed prominent negative values of binding energies (Δ<em>E</em>_bind) up to −14.69 kcal.mol⁻¹. Among the studied complexes, the Zn₁₂O₁₂-TMZ complex showed the most preferential Δ<em>E</em>_bind values in the gas and water phases compared to other studied complexes with values up to −14.69 and −12.88 kcal.mol⁻¹, respectively. The quantum theory of atoms in molecules announced the occurrence of the adsorption process between the Zn₁₂O₁₂ nanocage and anticancer drugs via polar covalent interactions and electrostatic interactions. Based on frontier molecular orbital theory affirmations, the electronic parameters of Zn₁₂O₁₂ nanocage changed preferentially upon adsorption of the studied drug within the most stable configurations. Moreover, the Zn₁₂O₁₂-drug complexes exhibited short recovery times for drug desorption from the nanocage. The results clearly confirmed that the Zn₁₂O₁₂ nanocage is an ideal candidate for the highly efficient development of anticancer TMZ, CM, PR, and LO drug carriers.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117232"},"PeriodicalIF":2.4,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of the synergistic effect of magnetic nanoparticles and Ferrocene-Based 1,2,3-Triazolyl compounds as burning rate catalysts for solid rocket Motors","authors":"José Gaete ,&nbsp;Yuvaraja Dibdalli ,&nbsp;Héctor Pérez ,&nbsp;Cristian Valdebenito ,&nbsp;Héctor Reyes ,&nbsp;Alejandro Lopez-Telgie ,&nbsp;Gabriel Abarca ,&nbsp;Cesar Morales-Verdejo","doi":"10.1016/j.poly.2024.117229","DOIUrl":"10.1016/j.poly.2024.117229","url":null,"abstract":"<div><div>This work reports the synthesis, characterization, and application of promising nanocatalysts on the thermal decomposition of ammonium perchlorate (AP). Magnetite nanoparticles were functionalized with Ferrocene-derivative groups through chemical and physical methods to obtain these composite materials. The characterization was done using TEM, FTIR, VSM, and TGA techniques. The composite material MNP-Fc2I causes a decrease in the high-temperature decomposition (HTD) of AP to 357 °C. On the other hand, the MNP-Fc1 obtained the lowest activation energy (138 kJ·mol⁻¹), indicating that the reaction may initiate at a relatively high temperature due to the need to overcome the activation energy barrier; once it begins, it proceeds with reduced energy requirements. Furthermore, performing ion exchange with energetic anions results in a decrease in the decomposition temperature of AP for the MNP-Fc1(N₃) and MNP-Fc1(DCA) catalysts.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117229"},"PeriodicalIF":2.4,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"1,4-Dialumination of benzene by sodium and potassium aluminyls","authors":"Andrea O’Reilly ,&nbsp;Andrew M.S. Booth ,&nbsp;Claire L. McMullin ,&nbsp;J. Robin Fulton ,&nbsp;Martyn P. Coles","doi":"10.1016/j.poly.2024.117226","DOIUrl":"10.1016/j.poly.2024.117226","url":null,"abstract":"<div><div>Under forcing conditions, the aluminyls [AM{Al(NON)}]₂ ([NON]²⁻ = [O(SiMe₂NDipp)₂]²⁻, Dipp = 2,6-<em>i</em>Pr₂C₆H₃, AM = Na, K) react with benzene to give the 1,4-phenylene di(hydrido)aluminate complexes, AM₂[1,4-{Al(NON)(H)}₂(C₆H₄)]. Crystal structure analysis of the products shows that the ’Al(NON)(H)’ groups are in the plane of the <em>para</em>-substituted C₆-ring, with the alkali metals above and below forming an inverse sandwich structure. Density functional theory calculations were performed to analyse the mechanism leading to the di-substituted product. Results identify a viable dimeric pathway and show that each alumination step is preceded by a Meisenheimer-type intermediate leading to the observed <em>trans</em>-dialuminated product.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117226"},"PeriodicalIF":2.4,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0277538724004029/pdfft?md5=b3edc196e3b31541b06399aa946daefc&pid=1-s2.0-S0277538724004029-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of Co(II), Cu(II), and Zn(II) coordination compounds driven by a pyridine-dicarboxylic acid: Hydrothermal assembly, structural and topological versatility, and catalytic properties","authors":"Zhenzhong Mei ,&nbsp;Hongyu Wang ,&nbsp;Xiuqi Kang ,&nbsp;Jinzhong Gu ,&nbsp;Mohammad Azam","doi":"10.1016/j.poly.2024.117228","DOIUrl":"10.1016/j.poly.2024.117228","url":null,"abstract":"<div><p>A derivative of pyridine-dicarboxylic acid, 5-(3-carboxyphenyl)picolinic acid (H₂cpic), was used as a versatile building block to synthesize a series of five novel coordination compounds under hydrothermal conditions and formulated as {[Cu₂(<em>μ-</em>cpic)₂₍phen)]·H₂O}<em>_n</em> (<strong>1</strong>), [Co(<em>μ-</em>cpic)(phen)(H₂O)]<em>_n</em> (<strong>2</strong>), [Cu₂(<em>μ-</em>cpic)₂(2,2′-bipy)(H₂O)₂]·2H₂O (<strong>3</strong>), {[Cu₃(<em>μ-</em>cpic)₃(<em>μ-</em>4,4′-bipy)_1.5(H₂O)₃]·2H₂O}<em>_n</em> (<strong>4</strong>), and {[Zn₂(<em>μ-</em>cpic)₂(<em>μ-</em>dpe)_0.5(H₂O)₃]·H₂O}<em>_n</em> (<strong>5</strong>). The auxiliary ligands used in the synthesis were 1,10-phenanthroline (phen), 2,2′-bipyridine (2,2′-bipy), 4,4′-bipyridine (4,4′-bipy), and 1,2-di(4-pyridyl)ethylene (dpe). The structures of the compounds <strong>1</strong>–<strong>5</strong> vary significantly, ranging from a 0D tetramer (<strong>3</strong>) to 1D metal–organic chains (<strong>1</strong>, <strong>2</strong>, <strong>4</strong>, and <strong>5</strong>). Furthermore, these compounds were evaluated as heterogeneous catalysts for the Henry reaction, achieving high product yields under optimized conditions. We further investigated various reaction parameters, and substrate scope, and assessed the feasibility of catalyst recycling. This thorough investigation highlights the versatility of H₂cpic as a dicarboxylate building block in the formation of functional coordination polymers.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117228"},"PeriodicalIF":2.4,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Features of the decomposition of thiosulfate nitrosyl iron complex in the presence of hemoglobin and cytochrome c","authors":"Olesya V. Pokidova ,&nbsp;Veronika O. Novikova ,&nbsp;Alexander V. Kulikov ,&nbsp;Natalia A. Sanina","doi":"10.1016/j.poly.2024.117225","DOIUrl":"10.1016/j.poly.2024.117225","url":null,"abstract":"<div><p>Nitrosyl complexes of non-heme iron (NICs) are the depot of nitric monoxide (NO) in the body. They nitrosylate heme-containing proteins in the process of decomposition. In this work, we studied the interaction of the thiosulfate complex Na₂[Fe₂(S₂O₃)₂(NO)₄]·4H₂O (complex 1), as a promising drug agent, with hemoglobin and cytochrome <em>c</em>. It was found that complex 1 and its decomposition products are adsorbed on the surface of oxyhemoglobin, leading to longer NO generation compared to an aqueous buffer solution. In the system with metHb, the accumulation of the product (nitrosyl hemoglobin) occurs only under anaerobic conditions.</p><p>The article also presents experimental data on the nitrosylation of ferro- and ferricytochrome c (cyt c²⁺ and cyt c³⁺, respectively) in the presence of complex 1. Cyt c²⁺ forms the product (NO)cyt c²⁺, which serves as the “depot” form of NO. This protein has a lesser stabilizing effect on complex 1 compared to hemoglobin. In the system with cyt c³⁺, nitrosylation of protein occurs during mixing, due to the presence of an oxidizing agent K₃[Fe(CN)₆].</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117225"},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of complexation of Li, Na and K trichloroacetates in extraction systems with benzo-15-crown-5 ether and its lipophilic analog","authors":"Vladislav E. Sharov,&nbsp;Galina V. Kostikova,&nbsp;Yuliya T. Tikhomirova,&nbsp;Yakov M. Chebotnikov,&nbsp;Liudmila I. Demina,&nbsp;Mikhail S. Grigoriev,&nbsp;Valery I. Zhilov,&nbsp;Aslan Yu. Tsivadze","doi":"10.1016/j.poly.2024.117216","DOIUrl":"10.1016/j.poly.2024.117216","url":null,"abstract":"<div><p>The extraction of Li, Na and K trichloroacetates by benzo-15-crown-5 ether and its lipophilic analog in chloroform has been studied. Extraction isotherms were obtained and the transition of extractants into the equilibrium aqueous phase was determined. The metal: crown ether ratios in the extracted compounds were determined by the slope analysis method. The thermodynamic extraction parameters of Li, Na and K trichloroacetates in systems with benzo-15-crown-5 ether (B15C5) and 3-<em>tert</em>-pentylbenzo-15-crown-5 ether (tPB15C5) were determined. The complexes [Li₃(B15C5)(TCA)₃], [Na(B15C5)(TCA)] and [K(B15C5)₂](DCA)·H₂O were isolated in crystalline form and characterized by IR spectroscopy and X-ray diffraction.</p></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117216"},"PeriodicalIF":2.4,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Macrocyclic Bidentate Schiff’s base Hg (II) Complexes, Hirshfeld surface analysis, NCI analysis, and Antimicrobial activity studies","authors":"Anil Kumar Pal ,&nbsp;Amit Jaiswal ,&nbsp;Ritu Ravi ,&nbsp;Kapil Kumar Yadav ,&nbsp;Dharmendra Kumar Sahu ,&nbsp;Ranjeet Kumar ,&nbsp;Monika Singh","doi":"10.1016/j.poly.2024.117194","DOIUrl":"10.1016/j.poly.2024.117194","url":null,"abstract":"<div><div>The authors synthesized and characterized macrocyclic complex compounds of the general formula [M-LX2], where M is Hg (II). They created a number of unimolecular Schiff base complexes of mercury (II) comprising bidentate ligands with N donors. The macrocyclic ligands were used to create the complexes (MCl2L) in methanol. This includes various experimental techniques such as spectroscopy (UV–Vis, IR, and NMR), powder-XRD to characterize the complexes and verify theoretical predictions. By further studying how intermolecular contacts impact the crystal packing of ligand, we used Hirshfeld surface analysis and corresponding 2D fingerprint plots of trimesic acid. The antimicrobial findings for Gram-positive and Gram-negative bacterial and fungal strains were also analyzed using Protein-Ligand Interaction Profilers (PLIP) and Molecular Docking (MD). In silico investigations employ molecular docking to establish a connection between the targeted proteins accountable for bacterial or cancerous characteristics and the experimental binding outcomes of complexes. The study specifically focused on the <em>E. coli</em> enzyme (PDB: 3T88).</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"264 ","pages":"Article 117194"},"PeriodicalIF":2.4,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}