Entire Irregularity Indices: A Comparative Analysis and Applications by Anwar Saleh, Samirah Alsulami, Maryam Alsulami

“…Specific expressions for these indices are derived for various molecular structures, such as bridge molecules, polyomino chains of n-cycles, triangular benzenoid graphs, graphene, and dendrimer stars <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>D</mi><mn>3</mn></msub><mrow><mo>[</mo><mi>n</mi><mo>]</mo></mrow></mrow></semantics></math></inline-formula>. …”
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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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Coverage bias in small molecule machine learning by Fleming Kretschmer, Jan Seipp, Marcus Ludwig, Gunnar W. Klau, Sebastian Böcker

“…Abstract Small molecule machine learning aims to predict chemical, biochemical, or biological properties from molecular structures, with applications such as toxicity prediction, ligand binding, and pharmacokinetics. …”
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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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Finely Tailored Conjugated Small Molecular Nanoparticles for Near-Infrared Biomedical Applications by Xiaozhen Li, Ruohan Zhang, Yanlong Yang, Wei Huang

“…This review aims to introduce the recent progress of CSMNs for NIR imaging, therapy, and synergistic PTs with a comprehensive summary of their molecular structures, structure types, and optical properties. …”
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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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Highly Efficient and Selective Capture of Pb(II) by New Crosslinked Melamine-Based Polymethyl Methacrylate for Water Treatment by Nazeeha S. Alkayal

“…Different characterization methods were carried out to investigate the molecular structures, thermal stability, and morphology. …”
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High‐Efficiency and Stable Perovskite Solar Cells Enabled by Halogen‐Free Cosolvent‐Processed Pyrazine‐Based Dopant‐Free Hole Transport Material by Chetan Lakshman, Hyerin Kim, Bo Hyeon Cho, Donghyun Song, Jeonghyeon Park, Young Yong Kim, Jinhwan Yoon, Sung‐Ho Jin

“…ABSTRACT The complex molecular structures of electron donor (D)–acceptor (A) polymers provide a wealth of useful hints for producing high power conversion efficiency (PCE) as hole transport materials (HTMs) in perovskite solar cells (PVSCs). …”
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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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Reduction of the oxidative damage to H2O2-induced HepG2 cells via the Nrf2 signalling pathway by plant flavonoids Quercetin and Hyperoside by Meijing Zhang, Gaoshuai Zhang, Xiangxing Meng, Xinxin Wang, Jiao Xie, Shaoshu Wang, Biao Wang, Jilite Wang, Suwen Liu, Qun Huang, Xu Yang, Jing Li, Hao Wang

“…Hyperoside and quercetin are similar in molecular structures. In this study, the antioxidant regulatory targets of hyperoside and quercetin are mainly in the nuclear factor (erythroid-2-derived)-related factor 2 (Nrf2) pathway predicted by network pharmacology. …”
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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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Features of dry eye syndrome treatment by E.A. Egorov

“…Disturbances at molecular, structural and functional levels of sensitive innervation of the eyeball cause dysesthesia and neuropathic pain in the eye. …”
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