Fabrication of a Porous Metal-Organic Framework with Polar Channels for 5-Fu Delivery and Inhibiting Human Osteosarcoma Cells by Li-Chun Zhao, Mei Tang, Qian-Hua Zhang, Zhi-Yi Hu, Hong-Wei Gao, Xia-Yun Liao, Gang Wang, Jing Leng

“…Due to the suitable window size and polar atom functionalized 1D channels, the activated 1 (1a) compound was used for the anticancer drug 5-fluorouracil (5-Fu, C4H3FN2O2) loading by a simple impregnation method. …”
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Synthesis, Characterization, Anticancer, and Antioxidant Studies of Ru(III) Complexes of Monobasic Tridentate Schiff Bases by Ikechukwu P. Ejidike, Peter A. Ajibade

“…IR spectral studies confirmed that the ligands act as tridentate chelate coordinating the metal ion through the azomethine nitrogen and phenolic oxygen atom. An octahedral geometry has been proposed for all Ru(III)-Schiff base complexes. …”
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Synthesis of 2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide Based Thiazolidinone Derivatives as Potent Antibacterial and Antifungal Agents by Shiv Kumar, Nitin Kumar, Sushma Drabu, Suroor Ahmed Khan, Ozair Alam, Manav Malhotra, Md. Akram Minhaj

“…Compounds 5d & 5h having p-nitrophenyl & p-trifluoromethylphenyl group respectively on 2-position of thiazolidinone ring attached to N-atom of acetamido group on 1-position of 3-methyl-1H-quinoxaline-2-one, were found to be active against all the bacterial & fungal strains under investigation, while compound 5l having p-chlorophenyl on 2-position of thiazolidinone nucleus was reported as least active compound against all bacterial & fungal strain under investigation.…”
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Influence of the Methane–Zeolite a Interaction Potential on the Concentration Dependence of Self-Diffusivity by Chaitanya A. Krishna, Subramanian Yashonath, Andreas Schüring, Siegfried Fritzsche, Jörg Kärger

“…Studies on the diffusion of methane in a zeolite structure type LTA (as per IZA nomenclature) have indicated that different types of methane–zeolite potentials exist in the literature in which methane is treated within the united-atom model. One set of potentials, referred to as model A, has a methane oxygen diameter of 3.14 Å, while another set of potential parameters, model B, employs a larger value of 3.46 Å. …”
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Simulations of pH and thermal effects on SARS-CoV-2 spike glycoprotein by Ziyuan Niu, Georgios Kementzidis, Miriam Rafailovich, Marcia Simon, Evangelos Papadopoulos, Bertal H. Aktas, Yuefan Deng

“…We performed triplicate and long-time all-atom molecular dynamics simulations to investigate the structures and dynamics of the SARS-CoV-2 spike glycoprotein (S-protein) for a broad range of pH = 1 through 11 and temperatures of 3°C through 75°C. …”
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Synthesis, Characterization and Antibacterial activity of Benzimidazole Derivatives and their Cu (ii),Ni (ii) and Co (ii) complexes by Haftom Welderufael, Dagne Addisu Kure, Endalkachew Asefa Moges, Lelisa File, Salah Hamza Sherif

“…The IR spectra of ligands and its metal complexes imply that the benzimidazol derivative ligands behave as basic bidentate ligands coordination through the azomethine nitrogen and oxygen atom. In-vitro antibacterial activity of all the synthesized ligands and their metal complexes were evaluated by using disc diffusion method against K. pneumoniae, E. coli, and S. aureus bacterial species .The tested compounds and metal complexes exhibited from good to excellent activity (zone of inhibition (ZI) ranged 10 mm to 23 mm). …”
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Quantification and optimization of platinum–molybdenum carbide interfacial sites to enhance low-temperature water-gas shift reaction by Ruiying Li, Jingyuan Shang, Fei Wang, Qing Lu, Hao Yan, Yongxiao Tuo, Yibin Liu, Xiang Feng, Xiaobo Chen, De Chen, Chaohe Yang

“…By combining sacrificial CO adsorption per Pt atom, Density Functional Theory calculations, and CO chemisorption measurements, we establish a direct correlation between the monolayer Pt nanocluster size and the number of interfacial perimeters on Pt/α-MoC1-x catalysts. …”
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Synthesis, Characterization and Antibacterial activity of Benzimidazole Derivatives and their Cu (ii),Ni (ii) and Co (ii) complexes by Haftom Welderufael, Dagne Addisu Kure, Endalkachew Asefa Moges, Lelisa File, Salah Hamza Sherif

“…The IR spectra of ligands and its metal complexes imply that the benzimidazol derivative ligands behave as basic bidentate ligands coordination through the azomethine nitrogen and oxygen atom. In-vitro antibacterial activity of all the synthesized ligands and their metal complexes were evaluated by using disc diffusion method against K. pneumoniae, E. coli, and S. aureus bacterial species .The tested compounds and metal complexes exhibited from good to excellent activity (zone of inhibition (ZI) ranged 10 mm to 23 mm). …”
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Characterizations and growth kinetics of the borided layer formed on pure nickel by molten salt electrolysis by Wang B.-X., Yuan W.-L., Wang Z.-Y., Li J.-X., Ma H.-Z., Song Y.-H.

“…Then the diffusion coefficient constant of boron atom in nickel at 1193 K, 1223 K and 1243 K was calculated accordingly and an equation was obtained to estimate the thickness of the borided layer.…”
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Intercalation of Methylene Blue in a High-Charge Calcium Montmorillonite — An Indication of Surface Charge Determination by Zhaohui Li, Chih-Jen Wang, Wei-Teh Jiang

“…The adsorbed MB molecules associated into dimers and were orientated in the interlayer in a nearly vertical configuration, with the sulphur atom keyed onto the surface. In a vertical orientation, the MB dimer occupies a projected area of 120–130 Å 2 , similar to the surface area of 130 Å 2 previously assumed from SSA determinations for the horizontally aligned MB molecule. …”
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Measuring high-efficiency perfect composite vortex beams with reflective metasurfaces in microwave band by Hong Jing, Ni Mengyi, Zhang Zhengping, Hu Zheng-Da, Wang Jicheng, Shen Xiaopeng, Wang Xiong, Li Mengmeng, Khakhomov Sergei

“…We introduce the qualified equivalent circuit model based on the theory of transmission line to design the meta-atom of the structure. The experiments are performed to measure the far-field and near-field perfect composite vortex beams and evaluate their orbital angular momentum purity at different frequencies. …”
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Crystal structures of three salts of the triphenylsulfonium ion by Rylan Artis, Waylan Callaway, Elizabeth Heyward, Naomi Reyes, Gavin Roberts, Kaitlyn Van Ostenbridge, Clifford W. Padgett, Will E. Lynch

“…In all three compounds, the sulfur atom in the triphenylsulfonium cation adopts a distorted trigonal–pyramidal geometry. …”
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Transforming an azaarene into the spine of fusedbicyclics via cycloaddition-induced scaffold hopping of 5-Hydroxypyrazoles by You Zhou, Shuang-Gui Lei, Baihetiguli Abudureheman, Li-Sheng Wang, Zhi-Cheng Yu, Jia-Chen Xiang, An-Xin Wu

“…A library of pyrazolopyridopyridazin-6-ones, which are medicinally relevant nitrogen-atom-rich tricyclics, is obtained efficiently from readily available materials.…”
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Hydrogen Storage Enhancement Attained by Fixation of Ti on MWNTs by J. J. Pérez-Bueno, M. L. Mendoza López, K. M. Brieño Enriquez, J. Ledesma García, L. A. Godínez Mora-Tovar, C. Angeles Chavez

“…This work explores the use of some procedures involving electrochemistry, aimed to bond atomic Ti on the outer surface of MWNTs. Each titanium atom has the potential of hosting two hydrogen molecules and relinquishing them by heating. …”
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Sb2S3-templated synthesis of sulfur-doped Sb-N-C with hierarchical architecture and high metal loading for H2O2 electrosynthesis by Minmin Yan, Zengxi Wei, Zhichao Gong, Bernt Johannessen, Gonglan Ye, Guanchao He, Jingjing Liu, Shuangliang Zhao, Chunyu Cui, Huilong Fei

“…Main-group metal and nitrogen coordinated carbons (M-N-Cs) are promising but remain largely underexplored due to the low metal-atom density and the lack of understanding in the structure-property correlation. …”
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Giese-type alkylation of dehydroalanine derivatives via silane-mediated alkyl bromide activation by Perry van der Heide, Michele Retini, Fabiola Fanini, Giovanni Piersanti, Francesco Secci, Daniele Mazzarella, Timothy Noël, Alberto Luridiana

“…Cheap and widely available building blocks like organohalides can be converted into alkyl radicals by means of photoinduced silane-mediated halogen-atom transfer (XAT) to offer a mild and straightforward methodology of alkylation. …”
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Structural Variety in Transition Metal Complexes of Tripodal Ligands Containing Mixed Quinolyl and Pyridyl Donors by Bronte Carr, Timothy D. Christopher, Tilo Söhnel, Lawrence R. Gahan, Cassandra L. Fleming, Allan G. Blackman

“…Abstract The syntheses of the tripodal tetraamine ligands 2‐(pyridin‐2‐yl)‐N,N‐bis(quinolin‐2‐ylmethyl)ethan‐1‐amine (DQPEA), N‐(pyridin‐2‐ylmethyl)‐2‐(quinolin‐2‐yl)‐N‐(2‐(quinolin‐2‐yl)ethyl)ethan‐1‐amine (DQEPMA), 2‐(pyridin‐2‐yl)‐N,N‐bis(2‐(quinolin‐2‐yl)ethyl)ethan‐1‐amine (DQEPEA), N,N‐bis(pyridin‐2‐ylmethyl)‐2‐(quinolin‐2‐yl)ethan‐1‐amine (QEDPMA), and 2‐(pyridin‐2‐yl)‐N‐(2‐(pyridin‐2‐yl)ethyl)‐N‐(2‐(quinolin‐2‐yl)ethyl)ethan‐1‐amine (QEDPEA) containing mixed quinolyl and pyridyl moieties are reported, with 2‐vinylquinoline being used to attach quinolylethyl arms to the aliphatic N atom. X‐ray crystal structures of [(Mn(DQPEA))2O2](ClO4)2 ⋅ (CH3CN)2, [Cu(DQPEA)NCCH3](ClO4)2, [Zn(DQPEA)NCCH3](ClO4)2, [Pd(DQEPEA)Cl]Cl ⋅ 11H2O are detailed, with four, five, and six‐coordination observed. …”
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First-principles study of the matrix alloying effect of X (X = Cr, Mo, W, V, Ti, Si) on the bonding characteristics and mechanical properties of the NbC/Fe interface by Yutong Yu, Lisheng Zhong, Enci Han, Ke Shi, Kaiyuan Hu, Chengwen Zhang, Yunhua Xu, Jianhong Peng, Xu Hu

“…A correlation between the atomic calculations and mechanical properties can be determined using first principles, as well as a reference for practical engineering applications.…”
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Thiadiazoline- and Pyrazoline-Based Carboxamides and Carbothioamides: Synthesis and Inhibition against Nitric Oxide Synthase by Fabio Arias, M. Encarnación Camacho, M. Dora Carrión, Meriem Chayah, Miguel Romero, Juan Duarte, Miguel A. Gallo

“…The structure-activity relationships of final molecules are discussed in terms of the R1 radical effects in the aromatic ring, the Y atom in the heterocyclic system, the X heteroatom in the main chain, and the R2 substituent in the carboxamide or carbothioamide rest. …”
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Prediction of angiogenesis suppression by myricetin from Aeginetia indica via inhibiting VEGFR2 signaling pathway using computer-aided analysis by Marjanur Rahman Bhuiyan, Khondoker Shahin Ahmed, Md Sharif Reza, Hemayet Hossain, Syed Mumtahin Mannan Siam, Shahriar Nayan, Sarah Jafrin, Sadikur Rahman Shuvo, A.F.M.Shahid Ud Daula

“…However, among the polyphenols, myricetin exhibited an almost similar hydrogen bonding pattern with the active site of VEGFR2. The all-atom molecular dynamic simulation revealed that myricetin showed a very stable interaction with the active site of VEGFR2 throughout the simulation. …”
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