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In silico identification of antiviral compounds for the treatment of chikungunya virus infection:qsar modelling and md simulation analysis

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Medicine in Novel Technology and Devices 2024年第2期22卷 102-114页

作者： Hayder M Abdulhamza Muthanna S.Farhan Sara.S Hassan Hany Aqeel al-Hussainy Amjad Ibrahim Oriabi Department of pharmacy Kut University CollegeAlkutWasit52001Iraq Department of Pharmaceutical Chemistry College of PharmacyUniversity of BaghdadBaghdadIraq al-Manara college for Medical Sciences Department of PharmacyIraq Department of pharmacy Hilla University CollegeBabylonIraq Dr Hany Akeel Institute Iraqi Medical Research CenterBaghdad10001Iraq

Chikungunya virus(CHIKV),transmitted by arthropods,has gained global recognition for its impact on public *** has expanded globally,including Africa,Asia,and the Indian subcontinent,and has a helicase protein in its genome that is crucial for its ***,the study targeted the helicase protein of CHIKV with 745 antiviral compounds using an ML-based QSAR model and molecular *** binders(5279172,78161839,6474310,and 5330286)were selected for MD simulation based on the control(Silvestrol).all compounds had the highest binding scores,with 78161839 showing the most consistent RMSD and the least conformational variation,indicating high *** also showed the lowest binding free energy(ΔG¼31.31 kcal/mol),indicating energetically favourable *** and FEL also depicted the stable complex confirmation of the protein and 78161839 complex during the 100 ns ***,this study aimed to identify helicase function antiviral binders that could be experimentally tested for treating CHIKV.

关键词： Chikungunya virus Machine learning based QSAR Molecular dynamic solution Helicase

Olfactory dysfunction and its related molecular mechanisms in Parkinson’s disease

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Neural Regeneration Research 2024年第3期19卷 583-590页

作者： Yingying Gu Jiaying Zhang Xinru Zhao Wenyuan Nie Xiaole Xu Mingxuan Liu Xiaoling Zhang college of pharmacy Nantong UniversityNantongJiangsu ProvinceChina

Changes in olfactory function are considered to be early biomarkers of Parkinson’s *** dysfunction is one of the earliest non-motor features of Parkinson’s disease,appearing in about 90%of patients with early-stage Parkinson’s disease,and can often predate the diagnosis by ***,olfactory dysfunction should be considered a reliable marker of the ***,the mechanisms responsible for olfactory dysfunction are currently *** this article,we clearly explain the pathology and medical definition of olfactory function as a biomarker for early-stage Parkinson’s *** the basis of the findings of clinical olfactory function tests and animal model experiments as well as neurotransmitter expression levels,we further characterize the relationship between olfactory dysfunction and neurodegenerative diseases as well as the molecular mechanisms underlying olfactory dysfunction in the pathology of early-stage Parkinson’s *** findings highlighted in this review suggest that olfactory dysfunction is an important biomarker for preclinical-stage Parkinson’s ***,therapeutic drugs targeting non-motor symptoms such as olfactory dysfunction in the early stage of Parkinson’s disease may prevent or delay dopaminergic neurodegeneration and reduce motor symptoms,highlighting the potential of identifying effective targets for treating Parkinson’s disease by inhibiting the deterioration of olfactory dysfunction.

关键词： biomarker early-stage olfactory disorders olfactory dysfunction Parkinson’s disease

CuInS_(2)quantum-dot-modified g-C_(3)N_(4)S-scheme heterojunction photocatalyst for hydrogen production and tetracycline degradation

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Journal of Materials Science & Technology 2024年第5期172卷 145-155页

作者： Jingjing Zhang Yue Zhao Kezhen Qi Shu-yuan Liu college of pharmacy Dali UniversityDali 671000China Department of Pharmacology Shenyang Medical CollegeShenyang 110034China

CuInS_(2)quantum-dot(CIS QD)-modified g-C_(3)N_(4)(CN)catalysts(CIS/CN)were prepared with the aid of an in-situ growth *** as-obtained photocatalysts were explored by measuring their crystallinity,surface morphology,binding energy and light absorption *** photocatalytic efficiency of the pho-tocatalysts was evaluated through photocatalytic water splitting for hydrogen production and tetracycline(TC)antibiotic degradation under the simulated solar light and visible light *** optimized sample(10CIS/CN)showed the best photocatalytic activity:producing 102.4μmol g^(-1)h^(-1)of hydrogen in 1 h,or degrading 52.16%of TC in 120 min,which were respectively 48 or 3.4 times higher than the photocatalytic activity of CN *** enhancement in the efficiency of the composite system was prin-cipally accredited to the enlargement of light absorption,the more effective in charge transfer and the dropping of the charge carrier pair recombination through a formed S-scheme heterojunctional *** work is an effort to adjust CN-based polysulfide QD for speedy *** enriched photo-catalytic activity grants a new sense for adjusting the optical properties of CN.

关键词： CuInS_(2)QDs g-C_(3)N_(4) Photocatalysis Hydrogen production S-scheme heterojunction

Tetramic acid-motif natural products from a marine fungus Tolypocladium cylindrosporum FB06 and their anti-Parkinson activities

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Marine Life Science & Technology 2024年第1期6卷 84-92页

作者： Yuna Jung Chaesun Kwon Taeyeon Kim Jin Woo Lee Min-Kyoo Shin Sang Hee Shim Natural Products Research Institute College of PharmacySeoul National UniversitySeoul 08826Republic of Korea college of pharmacy and Research Institute of Pharmaceutical Sciences Seoul National UniversitySeoul 08826Republic of Korea college of pharmacy Duksung Women’s UniversitySeoul 01369Republic of Korea

Tetramic acid-containing natural products are attracting significantly increasing attention from biologists and chemists due to their intriguing structures and biological *** the present study,two new tetramic acid alkaloids tolypyridone I(1)and tolypyridone J(2),together with five known ones(3–7),were isolated from cultures of a marine fungus Tolypocladium cylindrosporum FB06 isolate obtained from a marine sediment in Beaufort sea of North *** structures were elucidated using 1D,2D NMR,and *** configurations were established on the basis of 1H coupling constants,ROESY correlations and DP4 *** 2 was isolated as mixtures of rotational isomers with C-3 to C-7 axis between 4-hydroxy-2-pyridone and 1-ethyl-3,5-dimethylcyclohexane,hindering *** our unbiased screening to discover neuroprotective compounds in an in vitro Parkinson’s disease(PD)model,SH-SY5Y dopaminergic cells were treated with isolated compounds followed by treatment with 1-methyl-4-phenylpyridinium(MPP^(+)),a parkinsonian *** tested compounds,F-14329(7)significantly protected cells from MPP^(+)-induced ***^(+)-mediated cell death is known to be related to the regulation of Bcl-2 family proteins,specifically the down-regulation of anti-apoptotic Bcl-2 and the up-regulation of pro-apoptotic Bax *** with 2 mmol/L of MPP^(+)for 24 h significantly reduced Bcl-2 levels compared to control treated with ***,treatment with F-14329(7)attenuated such *** study demonstrates that tetramic acid-motif compounds could be potential lead compounds for treating PD.

关键词： Tolypocladium cylindrosporum Tetramic acid Tolypyridone Parkinson’s disease

Phase-dependent lithium-alloying reactions for lithium-metal batteries

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Chinese Chemical Letters 2024年第4期35卷 1-2页

作者： Shu Lin Kezhen Qi college of pharmacy Dali UniversityDali 671000China

With the increasing demand for higher energy lithium-ion batteries (LIBs), it is imperative to develop high-capacity electrode materials [1–4]. Due to the unique electrochemical Li-alloying reactions, Li-alloys offer high theoretical capacity, especially lithiumrich phase alloys, which exceeds the theoretical capacity of graphite anodes [5–7]. Phase-transition, which significantly influences lithium alloy reactions, determines high voltage hysteresis,low Coulombic efficiency (CE), and short cycling life [8,9].

关键词： alloying alloys cycling

Current perspective on amyloid aggregation accelerating properties of the artificial butter flavoring,diacetyl

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Neural Regeneration Research 2024年第10期19卷 2113-2114页

作者： Ashish P.Vartak Swati S.More Center for Drug Design College of PharmacyUniversity of MinnesotaMinneapolisMNUSA

The amyloid—what peptide can resist its entropic bliss?Without kinetic barricades and chaperones,most peptides would simply tumble down that *** amyloid-β(Aβ) peptides are understood to underlie the hallmark pathology of alzheimer's disease(AD) and are considered one of the causative factors for neurodegeneration and cognitive *** affects critical connected structures within the brain that are responsible for memory,language,and social behavior.

关键词： amyloid alzheimer Aβ

Probing the Bardeen-Kiselev black hole with the cosmological constant caused by Einstein equations coupled with nonlinear electrodynamics using quasinormal modes and greybody bounds

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Communications in Theoretical Physics 2024年第6期76卷 102-119页

作者： S R Wu B Q Wang Z W Long college of Physics Guizhou UniversityGuiyang 550025China college pharmacy Guizhou University of Traditional Chinese MedicineGuiyang 550025China

In this work,we investigate a static and spherically symmetric Bardeen-Kiselev black hole(BH)with the cosmological constant,which is a solution of the Einstein-non-linear Maxwell field *** compute the quasinormal frequencies for the Bardeen-Kiselev BH with the cosmological constant due to electromagnetic and gravitational *** varying the BH parameters,we discuss the behavior of both real and imaginary parts of the BH quasinormal frequencies and compare these frequencies with the Reissner-Nordström-de Sitter BH surrounded by quintessence(RN-dSQ).Interestingly,it is shown that the responses of the Bardeen-Kiselev BH with the cosmological constant and the RN-dSQ under electromagnetic perturbations are different when the charge parameter q,the state parameter w and the normalization factor c are varied;however,for the gravitational perturbations,the responses of the Bardeen-Kiselev BH with the cosmological constant and the RN-dSQ are different only when the charge parameter q is ***,compared with the gravitational perturbations,the electromagnetic perturbations can be used to understand nonlinear and linear electromagnetic fields in curved spacetime *** interesting observation is that,due to the presence of Kiselev quintessence,the electromagnetic perturbations around the Bardeen-Kiselev BH with the cosmological constant damps faster and oscillates slowly;for the gravitational perturbations,the quasinormal mode decays slowly and oscillates *** also study the reflection and transmission coefficients along with the absorption cross section in the Bardeen-Kiselev BH with the cosmological constant;it is shown that the transmission coefficients will increase due to the presence of Kiselev quintessence.

关键词： quasinormal modes greybody factors Bardeen-Kiselev black hole with cosmological constant

Nano metal-photosensitizer based on Aza-BODIPY-Cu complex for CDT-enhanced dual phototherapy

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Chinese Chemical Letters 2024年第7期35卷 296-300页

作者： Wenjuan Jin Zelong Chen Yi Wang Jiaxuan Li Jiahui Li Yuxin Pei Zhichao Pei college of Chemistry&pharmacy Northwest A&F UniversityYangling 712100China

Chemodynamic therapy(CDT)combined with dual phototherapy(photothermal therapy(PTT)and photodynamic therapy(PDT))is an efficient way to synergistically improve anti-tumor ***,the combination of multiple modes often makes the composition of the system more complex,which is not conducive to clinical *** this study,a dual phototherapy ligand carboxyl-modified Aza-BODIPY(BOD-COOH)and metal active center Cu^(2+)were used to construct multiple-modes metalphotosensitizer nanoparticles(BOD-Cu NPs)via one-step coordination self-assembly for combination therapy of CDT/PDT/*** order to improve delivery efficiency,the targeted hydrophilic molecule pyridinemodified glucose derivative(G-Py)was synthesized and coated onto the BOD-Cu NPs to form a glycosylated nano metal-photosensitizer BOD-Cu@G by electrostatic *** Cu^(2+)in BOD-Cu@G could not only be used as a coordination node for metal-driven self-assembly but also consume intracellular glutathione(GSH),and then catalyze Fenton-like reaction to generate hydroxyl radical(·OH)for *** vitro and in vivo studies revealed that BOD-Cu@G could achieve excellent anti-tumor efficiency by CDTenhanced dual phototherapy.

关键词： Nano metal-photosensitizer Aza-BODIPY-Cu Coordination self-assembly Chemodynamic therapy Dual phototherapy

Copper-based nanomaterials as peroxidase candidates for intelligent colorimetric detection and antibacterial applications

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Particuology 2024年第1期84卷 126-135页

作者： Yanyan Huang Huimin Zhong Cong Jiang Jiahui Yang Jingwen Zhang Fei Zhao Chaoqun Liu college of Light Industry and Food Engineering Nanjing Forestry UniversityNanjing210037China college of pharmacy Institutes of Environment and MedicineHenan UniversityKaifeng475004China

With natural polyphenol compound tannic acid(TA)as the ingredient,copper tannate(CuTA)nanolayer material was formed by self-assembly under the conditions of heating and copper *** ion and tannic acid could coordinate to form Cu-O-C structure which was similar to the Fe-N-C structure of natural heme *** addition,the obtained CuTA nanomaterial possessed excellent peroxidase-like catalytic activity and *** on this excellent enzymatic activity,CuTA nanomaterials could be used for colorimetric detection of hydrogen peroxide with a smartphone and decomposition of organic *** on the structural characteristics and catalytic activity,the copper tannate nanozymes could also serve as potential antibacterial reagents to effectively inhibit the growth of gram-negative and positive bacteria in a low hydrogen peroxide *** work may promote the exploration of novel peroxidase mimetics and broaden the applications of nanozymes.

关键词： Nanozyme Colorimetric detection Smartphone Antibacteria