Spectrophotometric Studies on the Reaction of Diaveridine with Some Sulfonphthalein Dyes Based on Ion-Pair/Ion-Associate Complexes Formation by A. L. El-Ansary, N. S. Abdel-Kader, A. M. Asran

“…Spectral characteristics and stability constants of the formed ion associates are discussed in terms of nature of donor and acceptor molecular structures. The molar absorptivities and association constants for the colored complexes were evaluated using the Benesi-Hildbrand equation. …”
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Virulence and pathogenicity of group B Streptococcus: Virulence factors and their roles in perinatal infection by Christina J. Megli, Sophia M. Carlin, Elizabeth J. Giacobe, Gideon H. Hillebrand, Thomas A. Hooven

“…The paper also examines the molecular structures and functions of key GBS surface proteins, such as pili, serine-rich repeat proteins, and fibrinogen-binding proteins, which facilitate colonization and disease. …”
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Raman Spectroscopy and Its Application in Fruit Quality Detection by Yong Huang, Haoran Wang, Huasheng Huang, Zhiping Tan, Chaojun Hou, Jiajun Zhuang, Yu Tang

“…In fruit quality detection, Raman spectroscopy is employed to detect organic compounds, such as pigments, phenols, and sugars, as well as to analyze the molecular structures of specific chemical bonds or functional groups, providing valuable insights into fruit disease detection, pesticide residue analysis, and origin identification. …”
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Synthesis, Characterization and Application of 1-Butyl-3 Methylimidazolium Chloride as Green Material for Extractive Desulfurization of Liquid Fuel by Swapnil A. Dharaskar, Mahesh N. Varma, Diwakar Z. Shende, Chang Kyoo Yoo, Kailas L. Wasewar

“…The possible application of imidazolium ionic liquids as energy-efficient green material for extractive deep desulfurization of liquid fuel has been investigated. 1-Butyl-3-methylimidazolium chloride [BMIM]Cl was synthesized by nucleophilic substitution reaction of n-methylimidazolium and 1-chlorobutane. Molecular structures of the ILs were confirmed by FTIR, 1H-NMR, and 13C-NMR. …”
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Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the... by Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui

“…The DFT-B3LYP method with the basis set 6-31G was used to calculate the quantum chemical descriptors, chosen to represent the electronic descriptors of molecular structures. On the contrary, the MM2 method was used to calculate lipophilic, geometrical, physicochemical, and steric descriptors. …”
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Nuclear Alarmin Cytokines in Inflammation by Lili Jiang, Yijia Shao, Yao Tian, Changsheng Ouyang, Xiaohua Wang

“…Pathogen-associated molecular patterns (PAMPs) are some nonspecific and highly conserved molecular structures of exogenous specific microbial pathogens, whose products can be recognized by pattern recognition receptor (PRR) on innate immune cells and induce an inflammatory response. …”
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Antioxidant Activity of Pomegranate Husk Ellagitannins in Enhancing Oxidative Stability of Canola Oil During Frying by Mariela R. Michel, Maritza Pacheco-Lara, Romeo Rojas, Guillermo Cristian G. Martínez-Ávila, Juan Alberto Ascacio-Valdés, Mayra Aguilar-Zárate, Pedro Aguilar-Zárate

“…Primary lipid oxidation (peroxide values) was measured using the AOCS Cd 8-53 method, and molecular structural changes were analyzed by infrared spectroscopy. …”
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Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis by Micheal Arockiaraj, J. J. Jeni Godlin, S. Radha, Tariq Aziz, Mitub Al-harbi

“…This study focuses on the selection of drugs used to treat lung cancer, including dacomitinib, selpercatinib, tepotinib, trametinib, sotorasib, etoposide, alectinib, paclitaxel, dabrafenib, entrectinib, crizotinib, ceritinib, lorlatinib, afatinib, pralsetinib, brigatinib, erlotinib, adagrasib, gefitinib, vinorelbine, gemcitabine, docetaxel, and pemetrexed. Using molecular structural measures such as degree, neighborhood degree sum, and modified reverse degree, we have developed QSPR models to predict physicochemical properties through the topological indices derived from these structural measures. …”
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Molecular modelling of four penicillins: bencylpenicillin, phenoxymethylpenicillin, ampicillin and amoxicillin by Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

“…<strong><br />Method:</strong>The molecular structures were optimized with PM3 semiempirical calculi. …”
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The role of artificial intelligence and machine learning in predicting and combating antimicrobial resistance by Hazrat Bilal, Muhammad Nadeem Khan, Sabir Khan, Muhammad Shafiq, Wenjie Fang, Rahat Ullah Khan, Mujeeb Ur Rahman, Xiaohui Li, Qiao-Li Lv, Bin Xu

“…These models can provide insights into the discovery of novel antimicrobials, the repurposing of existing drugs, and combination therapy through the analysis of their molecular structures. In addition, AI-based clinical decision support systems in real-time guide healthcare professionals to improve prescribing of antibiotics. …”
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Exploring the Structural Diversity and Biotechnological Potential of the Rhodophyte Phycolectome by Éllen F. Rodrigues, Flavia Alves Verza, Felipe Garcia Nishimura, Renê Oliveira Beleboni, Cedric Hermans, Kaat Janssens, Maarten Lieven De Mol, Paco Hulpiau, Mozart Marins

“…Lectins from Rhodophytes (red seaweed) have been extensively reported and characterized for their unique molecular structures, carbohydrate-binding specificities, and important biological activities. …”
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Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey by Taojie Kuang, Pengfei Liu, Zhixiang Ren

“…The recent introduction of numerous deep learningbased methods has shown remarkable potential in enhancing Molecular Property Prediction (MPP), especially improving accuracy and insights into molecular structures. Yet, two critical questions arise: does the integration of domain knowledge augment the accuracy of molecular property prediction and does employing multi-modal data fusion yield more precise results than unique data source methods? …”
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Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM by Suha Wazzan, Nurten Urlu Ozalan

“…In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. …”
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N-Heterocyclic Germylenes: Structural Characterisation of Some Heavy Analogues of the Ubiquitous N-Heterocyclic Carbenes by Christopher A. Dodds, Alan R. Kennedy, Mark D. Spicer

“…In addition, the X-ray crystal structures of the previously synthesised 1,3-bis(2,4,6-trimethylphenyl)diazagermol-2-ylidene (2) and 1,3-bis(2,6-diisopropylphenyl)diazagermol-2-ylidene (3) are also reported. The discrete molecular structures of compounds 1 to 3 are comparable, with Ge-N bond lengths in the range 1.835-1.875 Å, while the N-Ge-N bond angles range between 83.6 and 85.2°. …”
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Analysis of the Influence of SBS Content and Structure on the Performance of SBS/CR Composite Modified Asphalt by Yafeng Gong, Yunze Pang, Fayang Li, Weidong Jin, Haipeng Bi, Yulin Ma

“…These SBS/CRMA were prepared by mixing 90# matrix asphalt, 60 mesh CR powder, and SBS copolymers with two molecular structures, which were tested for penetration, softening point, ductility, and rheology. …”
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MultiChem: predicting chemical properties using multi-view graph attention network by Heesang Moon, Mina Rho

“…Recent advances in deep learning approaches have offered deeper insights into molecular structures. Leveraging this progress, we developed a novel multi-view learning model. …”
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Demethylnobiletin and its major metabolites: Efficient preparation and mechanism of their anti-proliferation activity in HepG2 cells by Yanping Xin, Ting Zheng, Man Zhang, Ruiqiang Zhang, Siyue Zhu, Dongli Li, Denggao Zhao, Yanyan Ma, Chi-Tang Ho, Qingrong Huang

“…In this study, an efficient chemical synthetic method was developed to obtain 5-DMN and its 3 metabolites, and their molecular structures were confirmed by 1H NMR and LC-MS. …”
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Spin-bearing molecules as optically addressable platforms for quantum technologies by Kuppusamy Senthil Kumar, Hunger David, Ruben Mario, Goldner Philippe, Serrano Diana

“…The attractiveness of molecular systems for quantum technologies relies on the fact that molecular structures of atomically defined nature can be obtained in endless diversity of chemical compositions. …”
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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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