International Journal of Cheminformatics
Volume 2, Issue 2 (2024)
Table of contents
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Synthesis and Characterization of a Naphthalene-Derived Schiff Base for Fe³⁺ Sensing Applications
Abstract: The development of chemosensors for metal ions has gained significant attention due to their crucial role in industrial, environmental, and biological applications. Metal ion detection is essential for monitoring environmental pollution, industrial processes, and biological systems where metal homeostasis plays a vital role. In this study, we focus on the synthesis, characterization, and application of a novel naphthalene-based Schiff base ligand, derived from the condensation reaction between 1,8-diaminonaphthalene and 3-nitrobenzaldehyde. …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 1–8 Read article
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Overview of Ionic Polarization: A Model Based Novel Approach
Abstract: This study presents a comprehensive analysis of ionic polarization through a novel model-based approach that integrates theoretical, computational, and experimental methodologies. Ionic polarization, which significantly influences the dielectric properties of materials, is examined through the lens of the Clausius-Mossotti equation and the Debye relaxation model, providing a theoretical framework for understanding the relationship between ionic displacement and dielectric behavior. To explore ionic displacement and polarization at the atomic level, advanced …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 18–25 Read article
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Antimicrobial Peptides in Fiddler Crabs: Structural Analysis and Potential Applications
Abstract: Crustaceans represent the largest and most ecologically and economically significant group of marine and aquatic arthropods. Their biomass and critical role in ecosystems highlight their importance. Among crustaceans, decapods are frequently used as model organisms in studies of immune responses due to their significant commercial value and the need to mitigate disease outbreaks in shellfish aquaculture. Antimicrobial host-defense peptides (AMPs) are pivotal in metazoan immunity, especially for invertebrates lacking adaptive …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 26–32 Read article
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An Efficient Synthesis of Some Novel Benzo Coumarin Derivatives Under Solvent Conditions from 2-acetyl-benzo[f]chromen-3-one
Abstract: The synthesis of the target compounds began with the preparation of 2-[3-dimethylamino[acryloyl-3H-benzo[f]chromen-3-one. This intermediate was obtained through the reaction of 2-acetylbenzo[f]coumarin-3-one with N,N-dimethylformamide dimethyl acetal [DMFDMA[ under reflux conditions in xylene. The enaminone thus formed was subsequently reacted with 6-aminothiouracil in acetic acid, leading to the formation of 2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one. This compound served as a pivotal intermediate for the synthesis of a series of pyridotriazolopyrimidinones. These derivatives were synthesized by reacting …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 33–46 Read article
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Role of Carboxylesterases in Xenobiotic Metabolism and Detoxification: Insights for Cheminformatics Approaches
Abstract: Xenobiotics, which include a wide range of environmental pollutants, food additives, drugs, and carcinogens, are foreign chemical entities that enter the human body and may accumulate, leading to toxic effects. Phase I and phase II metabolic responses are among the detoxification procedures that are necessary to lessen these negative consequences. This review highlights the pivotal role of carboxylesterases (CES), enzymes involved in the hydrolysis of ester, amide, and thioester bonds …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 9–17 Read article