Chemical Physics Impact最新文献

{"title":"Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations","authors":"Nisarg Rana ,&nbsp;Priyanka Solanki ,&nbsp;Rukmankesh Mehra ,&nbsp;Anu Manhas","doi":"10.1016/j.chphi.2024.100809","DOIUrl":"10.1016/j.chphi.2024.100809","url":null,"abstract":"<div><div>A computational structure-based drug design approach was employed to identify inhibitors targeting the active site of the MTHFD2 enzyme. From a virtual screening of 2,36,561 natural product molecules, 12,764 molecules were retrieved, and 3,277 unique molecules were screened. After drug-likeness and pharmacokinetic filtering, 209 molecules were docked into the active site of the enzyme, and 20 candidates were shortlisted based on docking score and crucial interactions with residues Asn87, Lys88, Gly310, and Gln132. HYDE (HYdrogen Bond and Dehydration Energies) analysis further refined the selection to eight promising molecules (C1-C8) with docking score ≥ -30.12 kcal/mol. Through 300 ns molecular dynamics simulations, key properties such as RMSD, RMSF, RoG, H-bond count and lifetime, SASA, PCA, FEL (2D and 3D), and DCCM were evaluated to predict the system stability. The protein-ligand interaction energy analysis revealed that compounds C3, C4, and C6 demonstrated the highest Coulombic energies (-211.58 kJ/mol, -113.25 kJ/mol, and -210.28 kJ/mol, respectively) and Lennard-Jones energies (-150.73 kJ/mol, -161.73 kJ/mol, and -127.70 kJ/mol, respectively), indicating strong binding energies. MM/PBSA free energy calculations supported these findings, with C3 (-33.26 kcal/mol) and C6 (-32.11 kcal/mol) displaying the strongest binding energies, while C5 (-20.59 kcal/mol) exhibited moderate binding affinity. The stability and compactness observed on RoG, H-bond analyses, and FEL results corroborate these binding energies profiles, reinforcing the selectivity and strength of these compounds. These findings demonstrated that compounds C3, C5, and C6 exhibit high stability, and strong binding interactions towards the MTHFD2 enzyme. By integrating multicomplex pharmacophore modeling, molecular dynamics, protein-ligand interaction energy analysis, and free energy calculations, this study offers a framework for identifying novel anticancer agents.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100809"},"PeriodicalIF":3.8,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179614","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}

{"title":"Development and characterization of antifungal niosomal gel of luliconazole: In vitro and ex vivo approaches","authors":"Vibhavari M. Chatur ,&nbsp;Shashikant N. Dhole ,&nbsp;Nilesh S. Kulkarni ,&nbsp;Mithun Rudrapal","doi":"10.1016/j.chphi.2024.100801","DOIUrl":"10.1016/j.chphi.2024.100801","url":null,"abstract":"<div><div>Niosomes are multilamellar vesicles that efficiently transfer active substances to epidermal layers or circulation. They improve “active drug skin penetration in topical drug delivery systems. The goal of this work was to develop a luliconazole (LCZ) niosomal gel to promote skin permeability. Luliconazole treats tinea pedis, cruris, and corporis caused by <em>Epidermophyton floccosum</em> and <em>Trichophyton rubrum</em>. Luliconazole has improved skin pharmacokinetics. In the all formulations, the cholesterol ratio was consistent and was prepared by ether injection method using span 60 or tween 80 surfactants. The niosome's entrapment efficiency, size, PDI, and zeta potential were measured. The LSP II formulation with span 60 had the highest noisome entrapment effectiveness (EE), hence carbopol gel was used into it. Niosomal gel pH, spredability, extrudability, practical yield, drug content, <em>in vitro</em> drug release, <em>ex vivo</em> permeability, and biological parameter antifungal activity were measured. The niosomal gel had good homogeneity, spredability, and extrudability at pH 6.5 to 7.4. Out of 4 formulations, F2 had the highest drug concentration (89.70±1.065 %). <em>In vitro</em> drug release investigations used pH 7.4 phosphate buffer. <em>In vitro</em> drug release was highest in formulation F2 (92.09±2.69 %) after 24 h of testing. Franz diffusion cell <em>ex vivo</em> permeation studies of formulation F4 showed excellent drug penetration and flux via animal skin. The cup plate technique showed that formulation F2 had better antifungal efficacy than commercialized formulation against <em>Candida albicans</em> strain.”</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100801"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179479","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}

{"title":"Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications","authors":"O. Javier Hernández-Ortiz ,&nbsp;Mario Rodríguez ,&nbsp;Rosa Angeles Vazquez-García ,&nbsp;Karina Alemán Ayala ,&nbsp;María Aurora Veloz Rodríguez ,&nbsp;Arián Espinosa-Roa ,&nbsp;José-Luis Maldonado","doi":"10.1016/j.chphi.2024.100808","DOIUrl":"10.1016/j.chphi.2024.100808","url":null,"abstract":"<div><div>A family of isoindigo derivatives (OII1-OII8) with D-A'-A-A'-D and D-A-D electronic architecture was designed and synthesized to study their optical and electronic properties for photovoltaic applications. These small molecules integrate isoindigo as an electron acceptor, cyano-containing π-bridges, and diverse donor groups, including triphenylamine, carbazole, and fluorene. The synthesis involved aldol condensation, direct arylation, and Suzuki coupling. Theoretical (DFT/TDDFT) and experimental analyses revealed intense absorption bands and tunable bandgaps (1.61–1.94 eV). Experimental validation of HOMO-LUMO levels and photovoltaic performance was conducted, with OSC devices achieving Voc values up to 0.73 V in preliminary studies. A strong correlation was observed between theoretical predictions and experimental electronic parameters for <strong>OII3</strong> and <strong>OII4</strong> with D-A'-A-A'-D architectures. This work demonstrates the potential of isoindigo-based molecules for organic solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100808"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178706","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}

{"title":"Photofunctionalized Europium(III) complexes with circularly polarized luminescence","authors":"Md. Jahidul Islam PhD,&nbsp;Naima Sharmin","doi":"10.1016/j.chphi.2024.100806","DOIUrl":"10.1016/j.chphi.2024.100806","url":null,"abstract":"<div><div>Europium(III) complexes that emit circularly polarized light (CPL) have potential applications in various fields, including bioimaging, sensing, and optoelectronic devices. This study investigates the synthesis and characterization of europium(III) complexes having CPL activity by incorporating chiral ligand (+)-3-(trifluoroacetyl)camphor (tfc) and triphenylene diphenylphosphine oxide (DPO) ligands . The europium acetate salt was converted to europium trifluoroacetyl camphorate ([Eu(tfc)₃)(H₂O)]) in the 1st step of the four-step synthesis reaction. In the 2nd step chlorodiphenylphosphine and 6-bromotriphenylene in the presence of the catalyst n-BuLi at -80 °C in dry THF solvent produce triphenylene phosphine ligand. In the 3rd step of the synthesis process, the synthesized triphenylene diphenyl phosphine undergoes oxidation to phosphine oxide, DPO using hydrogen peroxide (H₂O₂) as a catalyst at a low temperature of 0 °C. In the final and fourth step of the chiro optical europium complex synthesis, [Eu(tfc)₃(DPO)₂](H₂O)₂ was prepared by reacting the previously synthesized DPO ligand with [Eu(tfc)₃](H₂O)₂ in dichloromethane solvent at room temperature for a duration of three hours. The NMR, FTIR, Elemental analysis, TGA and powder XRD confirmed the proposed molecular formula C66H70F9O6EuP. Upon excitation at 375 nm, the complex displayed characteristic sharp emission peaks in the visible region emission bands which were observed at 580, 595, 614, 652, and 703 nm, corresponding to the 4f-4f transitions of the Eu(III) ion. The high intensity ratio of ⁵D₀–⁷F₂ to ⁵D₀–⁷F₁ indicated a non-centrosymmetric ligand arrangement. The synthesized complex displayed significant circularly polarized luminescence (CPL) properties, exhibiting an absolute g_CPL value of 0.025 and an absolute quantum yield of 4.09 %. With a 8 % sensitization efficiency and a 0.56 ms photoluminescent lifetime, this complex shows promise for potential applications in optoelectronic devices and chiral sensing. The challenges such as back energy transfer and structural stability limited the overall luminescence efficiency.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100806"},"PeriodicalIF":3.8,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179947","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}

{"title":"Tuning emission and bandgap dynamics of MAPbBr₃ single crystals through halide exchange with methyl iodide","authors":"Dr. Md. Jahidul Islam,&nbsp;Md. Hafizul Islam","doi":"10.1016/j.chphi.2024.100807","DOIUrl":"10.1016/j.chphi.2024.100807","url":null,"abstract":"<div><div>In this study we explore the chemical kinetics of spontaneous halide exchange reaction of methyl ammonium lead bromide micro crystal by incorporating iodide solution in hexadecane solvent. For this purpose, microscopic crystals methylammonium lead bromide (MAPbBr₃) were synthesized using solvent evaporation from the precursor solution of MABr and PbBr₂ dissolved in DMF. The resulting square shape crystals, characterized by their <em>m3m</em> space group with lattice constant 5.95 A^o and orange coloration in visualization, exhibited a bandgap of 2.26 eV, a broad absorption having transmittance edge at 540 nm, and a green photoluminescence emission peak at 540 nm. Halide exchange reactions were performed on these crystals by exposing them to methyl ammonium iodide as the source of iodide ion in the hexadecene solvent, leading to gradual changes in emission color from green to yellow and eventually red, corresponding to emission peak redshifts from 540 nm (2.30 eV) to 730 nm (1.7 eV). Kinetic analysis revealed that as iodide ions replaced bromide ions, the bandgap shifted progressively, with notable changes occurring within 15 min. The reaction dynamics were modeled to determine its order. A linear relationship between log of concentration and reaction time indicated first-order kinetics, with a regression value of 0.958. The rate constant of this reaction was calculated as 0.1049 (Minute)^-1, and the reaction's half-life was determined to be 6.6 min. The study of this halide exchange kinetics in hybrid lead halide perovskites is crucial for understanding and controlling the optoelectronic properties of these materials. By understanding the reaction mechanisms and rates, it is possible to fine-tune the composition and morphology of perovskites, leading to improved device performance. Additionally, studying halide exchange kinetics can provide insights into the degradation mechanisms of perovskite materials, enabling the development of strategies to enhance their long-term stability.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100807"},"PeriodicalIF":3.8,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179615","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}

{"title":"Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds","authors":"Neenu Saini ,&nbsp;Ruby Jindal ,&nbsp;Archana Tripathi ,&nbsp;Harleen Kaur ,&nbsp;Raminder Kaur","doi":"10.1016/j.chphi.2024.100804","DOIUrl":"10.1016/j.chphi.2024.100804","url":null,"abstract":"<div><div>The analysis of Raman and Infrared (IR) phonons in monolayered tetragonal Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds, which exhibit <span><math><msubsup><mi>D</mi><mrow><mn>17</mn></mrow><mrow><mn>4</mn><mi>h</mi></mrow></msubsup></math></span> symmetry and belong to the I4/mmm phase of space group 139 with <em>Z</em> = 2, has been conducted using normal coordinates. The Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds are the first members of the Ruddlesden-Popper (RP) series denoted as Ca_n+1TO_3n+1 (<em>T</em> = Si, Ti, Mn, Ge) with <em>n</em> = 1. Nine Short-Range Force Constants (SRFC) have been included in theoretical calculations to analyze the optical phonons of Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds within the I4/mmm phase. The assignments of optical vibrational modes in Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds have been determined using Wilson's GF-Matrix Method and cross-referenced with data obtained from similar structural characteristics. The analysis also involved studying how the exchange of cation-T (<em>T</em> = Si, Ti, Mn, Ge) impacts the lattice dynamics of the isostructural compounds Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) in the context of monolayered tetragonal structures. In this analysis, a comparison has been made between the vibrational modes at the Zone Center, the force constants, and bond lengths to assess the influence of the cation exchange. The frequencies predominantly influenced by the T-atoms (<em>T</em> = Si, Ti, Mn, Ge) exhibit distinctive characteristics that vary with atomic number, underscoring the profound impact of T-atoms (<em>T</em> = Si, Ti, Mn, Ge) size on vibrational properties of Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge) compounds. The analysis of force constant variations between Ca₂TO₄ (<em>T</em> = Si, Ge) and Ca₂TO₄ (<em>T</em> = Ti, Mn) revealed differences attributed to the distinctive orbital setups of the T-atoms. Furthermore, for each normal mode in the Ruddlesden-Popper phase Ca₂TO₄ (<em>T</em> = Si, Ti, Mn, Ge), the examination of Potential Energy Distribution (PED) sheds light on the significant impact exerted by Short-Range Force Constants on the calculated vibrational modes, providing a deeper understanding of their behavior and interactions.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100804"},"PeriodicalIF":3.8,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179611","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}

{"title":"Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer","authors":"Mokshi Sharma ,&nbsp;Princy Jarngal ,&nbsp;Nayan Prakash ,&nbsp;Dhiksha Sharma ,&nbsp;Subrata Banik ,&nbsp;Tapta Kanchan Roy","doi":"10.1016/j.chphi.2024.100802","DOIUrl":"10.1016/j.chphi.2024.100802","url":null,"abstract":"<div><div>A comprehensive theoretical study to understand the changes in the electronic structures and their effects on promoter modes for double proton transfer reaction in bare and substituted formic acid dimer (FAD) is presented. In FAD, the dimer-stretch acts as a promoter mode which modulates the effective barrier to proton transfer reactions. Motivated by the fact that the modifications in the electron densities of the system significantly affect the proton transfer process and reaction barrier, the topology of the reactions is investigated by perturbing the electronic environment by substituting the terminal hydrogens attached to the carbon atoms of FAD with electron-donating (ed-) and withdrawing (ew-) groups. The variations in the electronic structure along the intrinsic reaction coordinate (IRC) are examined and compared for three systems: FAD, ed-FAD, and ew-FAD. Quantum mechanical calculations using the B3LYP and MP2 methods were performed to investigate structural features, charge distribution, and natural bond orbital (NBO) analysis, to comprehend the essential electronic distributional changes throughout the reaction. Additionally, reaction force analysis was conducted to gain insights into the electronic activities occurring along the reaction pathway. Among the three systems studied, ed-FAD exhibits the lowest activation energy for the double proton transfer reaction, followed by FAD and ew-FAD, accompanied by several distinct characteristic changes in their electronic and vibrational structures. Substitutions modulated the extent of electron delocalization from the acceptor lone pair to the antibonding orbital of the covalent bond between donor and hydrogen atoms. Reaction force analysis also revealed that reaction work (W) associated with the activation energy is much lower for ed-FAD compared to FAD and ew-FAD.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100802"},"PeriodicalIF":3.8,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179616","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}

{"title":"Novel low-temperature colorimetric indicator based on functional PDA/PVA","authors":"Sachin Goyal ,&nbsp;Deepika Sharma ,&nbsp;Amit L Sharma ,&nbsp;Kamlesh Kumar","doi":"10.1016/j.chphi.2024.100803","DOIUrl":"10.1016/j.chphi.2024.100803","url":null,"abstract":"<div><div>The conjugated polydiacetylene (PDA) polymers have garnered significant attention due to their potential use as a thermochromic indicator. The color transition at low-temperature ranges makes them suitable for monitoring frozen foods and medicinal products. This study presents the synthesis and characterization of a novel thermochromic molecule that experiences a low-temperature irreversible color transition. The synthesis of modified monomeric dye involves an esterification (Steglich) reaction between 10,12-Pentacosadiynoic acid (PCDA) and phenol. The formation of the ester moiety in the dye derivative was confirmed using FTIR and NMR spectroscopy. The composite film was fabricated by mixing modified monomer dye with the polymer polyvinyl alcohol (PVA), which, upon UV light exposure, undergoes topochemical polymerization, forming PDA via 1,4-addition reaction between the respective diacetylene monomeric units. Thermochromic studies of this dye showed a low-temperature irreversible color transition above 15 °C, contrasting the reversible color transition of pristine dye above 45 °C and characterized with absorption and Raman spectroscopy. Consequently, the results may uncover the potential applications of the conjugated PDA-based irreversible thermochromic dye as a warning indicator for frozen packaged food and pharmaceutical items.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100803"},"PeriodicalIF":3.8,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178705","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}

{"title":"Adsorptive removal of methylene blue dye by a ternary magnetic rGO/AK/Fe3O4 nanocomposite: Studying adsorption isotherms, kinetics, and thermodynamics","authors":"Hayat Mulaw Ahmed ,&nbsp;Worku Lakew Kebede ,&nbsp;Abrha Berhe Yaebyo ,&nbsp;Amogne Wendu Digisu ,&nbsp;Sleshi Fentie Tadesse","doi":"10.1016/j.chphi.2024.100800","DOIUrl":"10.1016/j.chphi.2024.100800","url":null,"abstract":"<div><div>Organic dyes have very toxic, mutagenic, and carcinogenic properties. Contamination of water by dyes can cause serious threats to aquatic systems and humankind. Therefore, water systems contaminated with organic dyes should be treated. A new cost-effective method for removing methylene blue (MB) dye using a reusable synthetic reduced graphene oxide/activated kaolin/magnetite (rGO/AK/Fe₃O₄) ternary nanocomposite was developed. The synthesis of reduced graphene oxide (rGO)-based magnetic activated kaolin nanomaterial was achieved through a simple, environmentally friendly, and single-step process. Fe₃O₄, rGO, and kaolin-based materials with distinct structures, high specific surface areas, and customizable functional groups show great potential as adsorbents. Magnetite nanoparticles (Fe₃O₄) were coated on reduced graphene oxide (rGO) nanosheets and AK surface by chemical co-precipitation method supported by ultrasonication. It is characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy to investigate the crystal structure, morphology, and functional groups present in rGO/AK/Fe₃O₄ composites, respectively. The adsorption of methylene blue dye onto the ternary nanocomposite was studied. The synthesized nanocomposite showed 66–98.2% removal of MB at pH 10, initial concentration of 15 ppm with the range of adsorbent dose 5 - 50 mg. To examine the interaction of dye molecules with the adsorbent, we employed four adsorption isotherm models: Freundlich, Langmuir, Temkin, and Dubinin-Radushkevich. The Langmuir model yielded the best fit with an R² value of 0.996 at pH 10 and 298 K. The kinetic data were analyzed with three different kinetic models at pH 10 and the linearized pseudo second-order kinetic model was found to be the best fit model for our adsorption experiment with an R² value of 0.998. Thermodynamic parameters were also evaluated. The negative values of, ΔH^o, ΔG^o and ΔS^o were calculated to be -54.8 kJ/mol, -9.91 kJmol^-1, and -150.65 J/molK at 298 K; revealing the exothermic, spontaneous, and less disordered (good adsorbent-dye affinity) process, respectively. The reusability test exhibited 98.1 % removal capacity even after the 5th cycle. Thus, the nanocomposite material showed excellent stability and reusability for removing MB dye.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100800"},"PeriodicalIF":3.8,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178704","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}

{"title":"Synthesis, antimicrobial evaluation, docking and dynamics investigation of novel stearoyl mannopyranosides","authors":"A.F.M. Sanaullah ,&nbsp;Md․Rubel Hossen ,&nbsp;Md Samiur Rahman ,&nbsp;Md․Hasinul Babu ,&nbsp;Sumaiya Chowdhury ,&nbsp;A․N․M․Shahriar Zawad ,&nbsp;Faisal Islam Chowdhury ,&nbsp;Zainul Abedin Siddique","doi":"10.1016/j.chphi.2024.100799","DOIUrl":"10.1016/j.chphi.2024.100799","url":null,"abstract":"<div><div>The exploration of acylated monosaccharide derivatives, particularly those derived from mannose, stands as a pivotal endeavor with multifaceted synthetic applications in both the realms of medicine and industry. Given the escalating challenges posed by drug resistance in antifungal and antibacterial treatments, the imperative for innovative therapeutic agents becomes increasingly pronounced. In response to this critical need, several novel mannopyranoside stearate esters have been synthesized. Direct unimolar stearoylation of methyl α-<span>d</span>-mannopyranoside (<strong>1</strong>) at room temperature showed selectivity at C-6 primary position and furnished 6-<em>O</em>-stearoyl-α-<span>d</span>-mannopyranoside <strong>2</strong> in 61 % yield. The newly synthesized stearoate <strong>2</strong> was further modified into several acyl esters for developing some novel biologically active mannopyranoside esters. Furthermore, the synthesized stearoyl esters were employed for prediction of activity spectra for substances (PASS) and <em>in vitro</em> antimicrobial assay. It was found that the experimental esters were more potent against fungal pathogens than that of bacterial organisms. Moreover, advocating for the antifungal efficacy, molecular docking investigations were conducted on the synthesized stearates, revealing enhanced binding affinities with lanosterol 14α-demethylase (3LD6) protein. Notably, stearates <strong>2</strong> (-7.7 kcal/mol) and <strong>3</strong> (-7.9 kcal/mol) demonstrated higher binding affinities with the model protein. Molecular dynamic simulation studies further revealed significant interactions for compounds <strong>2</strong> and <strong>3</strong>, suggesting strong potential for these synthesized stearates to be developed as non-azole-type biodegradable antifungal agents.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100799"},"PeriodicalIF":3.8,"publicationDate":"2024-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179606","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}