Molecular Characterization of a Multidrug-Resistant Klebsiella pneumoniae Strain R46 Isolated from a Rabbit by Fei Wu, Yuanyuan Ying, Min Yin, Yi Jiang, Chongyang Wu, Changrui Qian, Qianqian Chen, Kai Shen, Cong Cheng, Licheng Zhu, Kewei Li, Teng Xu, Qiyu Bao, Junwan Lu

“…To investigate the mechanisms of multiple resistance and the horizontal transfer of resistance genes in animal pathogens, we characterized the molecular structures of the resistance gene-related sequences in a multidrug-resistant Klebsiella pneumoniae strain R46 isolated from a rabbit. …”
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Synthesis, X-Ray Crystal Structures, Biological Evaluation, and Molecular Docking Studies of a Series of Barbiturate Derivatives by Assem Barakat, Hazem A. Ghabbour, Abdullah Mohammed Al-Majid, Qurat-ul-ain, Rehan Imad, Kulsoom Javaid, Nimra Naveed Shaikh, Sammer Yousuf, M. Iqbal Choudhary, Abdul Wadood

“…A series of barbiturates derivatives synthesized and screened for different set of bioassays are described. The molecular structures of compounds 5a, 5d, and 5f were solved by single-crystal X-ray diffraction techniques. …”
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^EtIDip (^EtIPr)—Synthesis, Characterisation and Reactivity of a Robust, Backbone-Modified N-Heterocyclic Carbene and Group 13 Element Complexes by Huanhuan Dong, Albert Martinez-Segura, Riley W. Kelehan, Connor Bourne, Aidan P. McKay, Alexandra M. Z. Slawin, David B. Cordes, Andreas Stasch

“…The properties of the ^EtIDip and IDip ligands are compared and the molecular structures of (DipNCEt)₂, [^EtIDipH]Cl, [^EtIDipH]I, ^EtIDip, [^EtIDipCl]Cl, ^EtIDipF₂, ^EtIDipO, ^EtIDipBBr₃, ^EtIDipAlI₃, ^EtIDipGaI₃, and ^EtIDipAlH₃ have been determined.…”
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Compatibility of Environmentally Friendly Insulating Gases CF3I and c-C4F8 with Cu Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…The smaller values of the remaining three gases belong to physical adsorption. All molecular structures and Cu (1 1 1) planes were not significantly deformed. …”
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Organic UV-filters and freshwater organisms: data gaps impede a robust retrospective environmental risk assessment by Alexandra Kroll, Cornelia Kienle, Marion Junghans

“…As expected from the heterogeneity of molecular structures, ecotoxicity data and environmental fate parameters vary considerably between the different substances. …”
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InceptionDTA: Predicting drug-target binding affinity with biological context features and inception networks by Mahmood Kalemati, Mojtaba Zamani Emani, Somayyeh Koohi

“…Transformers struggle with scalability, while graph-based methods have difficulty handling large datasets and complex molecular structures. In this paper, we introduce InceptionDTA, a novel drug-target binding affinity prediction model that leverages CharVec, an enhanced variant of Prot2Vec, to incorporate both biological context and categorical features into protein sequence encoding. …”
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Influence of substituted quinones on the excretory function of the rat kidney and evaluation of the prospects of their use as potential diuretics by K.V. Sokolova, O.A. Podpletnya, S.О. Konovalova, A.P. Avdeenko, S.I. Kovalenko

“…Thus, our conducted research made it possible to identify a new, little-known class of hybrid molecular structures, namely (N'-(4-[(aroyloxy)imino]cyclohexa-2,5-dien-1-ylidene) aroylhydrazides (AVD-6, AVD-7, AVD-8 and AVD-9), which, in addition to affecting the excretory function of the kidneys, have significant diuretic activity and are  potential diuretics.…”
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Preparation of Zwitterionic Sulfobetaines and Study of Their Thermal Properties and Nanostructured Self-Assembling Features by Yenglik Amrenova, Arshyn Zhengis, Arailym Yergesheva, Munziya Abutalip, Nurxat Nuraje

“…Four zwitterionic polymers with varying molecular structures—ranging from linear to five and six membered ring systems—were synthesized: poly(sulfobetaine methacrylamide) (pSBMAm), poly(sulfobetaine-1-vinylimidazole) (pSB1VI), poly(sulfobetaine-2-vinylpyridine) (pSB2VP), and poly(sulfobetaine-4-vinylpyridine) (pSB4VP). …”
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A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx) by Ali Bina, Heidar Raissi

“…The obtained results also indicate that in addition to the cationic nature, other factors, such as the linearity of the molecular structures, the charge of the dye molecules, and the molecular mass of the tested pollutants, are effective in the adsorption process. …”
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QSPR/QSAR study of antiviral drugs modeled as multigraphs by using TI’s and MLR method to treat COVID-19 disease by Ugasini Preetha P, M. Suresh, Fikadu Tesgera Tolasa, Ebenezer Bonyah

“…The primary objective is to showcase the valuable contribution of multigraphs to QSPR and QSAR analyses, offering crucial insights into molecular structures and antiviral properties. The integration of physicochemical applications enhances our understanding of factors influencing antiviral drug efficacy, essential for combating emerging viral strains effectively.…”
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Effect of Planting Systems on the Physicochemical Properties and Bioactivities of Strawberry Polysaccharides by Qiuqiu Zhang, Renshuai Huang, Guangjing Chen, Fen Guo, Yan Hu

“…These findings suggest that different planting systems significantly affect both the molecular structures and functionalities of SPs, with GP-SP demonstrating enhanced hypoglycemic and anti-glycation properties. …”
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Novel Thiosemicarbazone Derivatives from Furan-2-Carbaldehyde: Synthesis, Characterization, Crystal Structures, and Antibacterial, Antifungal, Antioxidant, and Antitumor Activities by Wilfredo Hernández, Fernando Carrasco, Abraham Vaisberg, Evgenia Spodine, Maik Icker, Harald Krautscheid, Lothar Beyer, Carmen Tamariz-Angeles, Percy Olivera-Gonzales

“…The prepared compounds were characterized by spectroscopic studies (FT-IR and NMR) and electrospray mass spectrometry. The molecular structures of 2, 6, 7, and 8 have also been determined by X-ray crystallography. …”
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Identification of Lauric Acid as a Potent Sodium Channel NaV1.5 Blocker from Compound Chinese Medicine Wenxin Keli by Xie W, Gao J, Liang Y, Huang C, Zhang B, Chen X, Yao X, Nan G, Wu H, Wang Y, Wu L, Wang T, Zhu Y

“…We evaluated the SCN5A inhibitory potential of Wenxin Keli effective monomer employing molecular docking and molecular dynamics simulation approaches.Results: A primary screen of the WXKL chemical library identified five fractions that significantly inhibited the NaV 1.5 channel, with one of them rich in poly-saturated fatty acids. Molecular structural characterization revealed the presence of lauric acid, myristic acid, palmitic acid, and stearic acid in the active subfraction. …”
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