Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of (
            <i>E</i>
            )-4-(4-methylbenzyl)-6-styrylpyridazin-3(
            <i>2H</i>
            )-one as anticancer agent

Kalai, Fouad El; Çınar, Emine Berrin; Sert, Yusuf; Isa, Mustafa Alhaji; Lai, Chin‐Hung; Buba, Fatimah; Dege, Necmi; Benchat, N.; Karrouchi, Khalid

doi:10.1080/07391102.2022.2164796

Cited by 7 publications

(2 citation statements)

References 64 publications

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“…The optimized molecular structures of 1,4-Dinitrosopiperazine-2-carboxylic acid, with atom numbering, are graphically represented in Figure 1. Furthermore, precise details concerning bond lengths and angles can be found in [25][26][27][28][29][30][31], affirming the accuracy of the calculations and providing robust validation for the theoretical predictions. This meticulous examination vividly illuminates the intricate structural nuances of this distinctive molecule.…”

Section: Insights Into Structural Parametersmentioning

confidence: 75%

Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties

2023

Int. Res. J. multidiscip. Technovation

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This study employs computational simulations to comprehensively investigate the molecular properties of 1,4-Dinitrosopiperazine-2-carboxylic acid. Through rigorous analysis, the research explores the compound's structural characteristics, vibrational assignments, chemical shifts, electronic properties, donor-acceptor interactions, Mulliken atomic charges, molecular electrostatic potential surface (MESP), and thermodynamic parameters. The findings provide intricate insights into the behavior of the compound, unveiling potential applications in diverse chemical contexts. This thorough examination contributes significantly to our understanding of the fundamental properties of 1,4-Dinitrosopiperazine-2-carboxylic acid, offering invaluable knowledge for both further research endeavors and practical applications. The detailed elucidation of these properties holds promise for advancements in various fields, from pharmaceuticals to materials science, marking a significant stride towards harnessing the full potential of this compound in contemporary chemistry.

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Section: Insights Into Structural Parametersmentioning

confidence: 75%

Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties

2023

Int. Res. J. multidiscip. Technovation

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“…Herein, high expression of GFAT1 (HBP rate-limiting enzyme) is associated with wild-type EGRF activation [ 67 ]. The flavone cirsilineol can inhibit the proliferation of NCIH-520 cells through the induction of ROS-mediated apoptosis [ 68 ]. Dual-energy CT has an improved diagnostic for lymph node metastasis in patients with NSCLC [ 69 ].…”

Section: Inhibiting the Synthesis Of Biomoleculementioning

confidence: 99%

Energy metabolism as the hub of advanced non-small cell lung cancer management: a comprehensive view in the framework of predictive, preventive, and personalized medicine

Bajinka,

Ouedraogo,

Golubnitschaja

et al. 2024

EPMA Journal

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Energy metabolism is a hub of governing all processes at cellular and organismal levels such as, on one hand, reparable vs. irreparable cell damage, cell fate (proliferation, survival, apoptosis, malignant transformation etc.), and, on the other hand, carcinogenesis, tumor development, progression and metastazing versus anti-cancer protection and cure. The orchestrator is the mitochondria who produce, store and invest energy, conduct intracellular and systemically relevant signals decisive for internal and environmental stress adaptation, and coordinate corresponding processes at cellular and organismal levels. Consequently, the quality of mitochondrial health and homeostasis is a reliable target for health risk assessment at the stage of reversible damage to the health followed by cost-effective personalized protection against health-to-disease transition as well as for targeted protection against the disease progression (secondary care of cancer patients against growing primary tumors and metastatic disease).The energy reprogramming of non-small cell lung cancer (NSCLC) attracts particular attention as clinically relevant and instrumental for the paradigm change from reactive medical services to predictive, preventive and personalized medicine (3PM). This article provides a detailed overview towards mechanisms and biological pathways involving metabolic reprogramming (MR) with respect to inhibiting the synthesis of biomolecules and blocking common NSCLC metabolic pathways as anti-NSCLC therapeutic strategies. For instance, mitophagy recycles macromolecules to yield mitochondrial substrates for energy homeostasis and nucleotide synthesis. Histone modification and DNA methylation can predict the onset of diseases, and plasma C7 analysis is an efficient medical service potentially resulting in an optimized healthcare economy in corresponding areas. The MEMP scoring provides the guidance for immunotherapy, prognostic assessment, and anti-cancer drug development. Metabolite sensing mechanisms of nutrients and their derivatives are potential MR-related therapy in NSCLC. Moreover, miR-495-3p reprogramming of sphingolipid rheostat by targeting Sphk1, 22/FOXM1 axis regulation, and A2 receptor antagonist are highly promising therapy strategies. TFEB as a biomarker in predicting immune checkpoint blockade and redox-related lncRNA prognostic signature (redox-LPS) are considered reliable predictive approaches.Finally, exemplified in this article metabolic phenotyping is instrumental for innovative population screening, health risk assessment, predictive multi-level diagnostics, targeted prevention, and treatment algorithms tailored to personalized patient profiles—all are essential pillars in the paradigm change from reactive medical services to 3PM approach in overall management of lung cancers. This article highlights the 3PM relevant innovation focused on energy metabolism as the hub to advance NSCLC management benefiting vulnerable subpopulations, affected patients, and healthcare at large.

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QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Maheswari

2024

Chemical Physics Impact

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Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ( E )-4-(4-methylbenzyl)-6-styrylpyridazin-3( 2H )-one as anticancer agent

Cited by 7 publications

References 64 publications

Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties

Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties

Energy metabolism as the hub of advanced non-small cell lung cancer management: a comprehensive view in the framework of predictive, preventive, and personalized medicine

QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

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