All articles
36 articles
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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Molecular Dynamics and Therapeutic Architectures of Cannabinoid Receptors: A Comprehensive Review
Abstract: Expanding on these foundations, recent structural biology studies using cryo-electron microscopy have provided high-resolution insights into the conformational dynamics of CB₁ and CB₂ receptors. These findings have enabled a more precise understanding of ligand–receptor interactions, particularly how agonists, antagonists, and reverse agonists stabilize distinct receptor states. Such knowledge is critical for rational drug design, allowing researchers to selectively modulate downstream signaling pathways. For instance, CB₁ receptors primarily couple to Gi/o …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 36–40 Read article
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The Renaissance and Resilience of CB1 Reverse Agonists: From Central Liabilities to Peripheral Promise
Abstract: Building upon these foundational insights, current research has increasingly focused on refining the pharmacological profile of CB1 reverse agonists to maximize therapeutic benefit while minimizing central adverse effects. The adverse neuropsychiatric outcomes associated with first-generation agents such as Rimonabant including anxiety, depression, and suicidal ideation highlighted the critical role of central CB1 receptors in mood regulation. Consequently, drug development strategies have shifted toward peripherally restricted CB1 reverse agonists that exhibit …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 30–35 Read article
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Determination of Compatibility of Polymer Systems and Study of Chemical Properties of their Mixtures
Abstract: We have obtained mechanical strength of materials as a result not by synthesizing new polymers, but by using industrial polymers. We have developed a technology for obtaining new composite materials based on industrial multi-tonnage polymers of high-strength polyethylene (HSPE), polyvinyl chloride (PVC), polyurethane thermoplastic elastomer (DUTEP), butyl rubber (BR), chlorocarboxylate polyethylene (CCPE), ethylene propylene rubber (EPR). To obtain a composition from these polymers, their mixture compatibility was first determined using …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 17–29 Read article
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Vitamin D Mitigates Inflammation and Downregulates Importin α3 in Non-Alcoholic Fatty Liver Disease (NAFLD)
Abstract: Background: Pro-inflammatory cytokines, such as TNF-α, IL-1β, IL-6, and IL-8, seem to play a crucial role in the progression of NAFLD as they activate the transcription factor NF-кB. The activated NF-кBp50/RelA subunits are translocated to the nucleus by Importin α3 and Importin α4. Numerous studies have indicated a negative association between NAFLD and vitamin D levels. Low vitamin D levels have been correlated with histological severity, necro-inflammation, and fibrosis in …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 1–16 Read article
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Vitamin D Mitigates Inflammation and Downregulates Importin α3 in Non-Alcoholic Fatty Liver Disease (NAFLD)
Abstract: Non-alcoholic fatty liver disease (NAFLD) affects about one-third of the population in the United States and Western countries, reaching up to 90% among obese individuals and those undergoing bariatric surgery. Characterized by hepatic fat accumulation, NAFLD progresses from simple steatosis to non-alcoholic steatohepatitis (NASH), fibrosis, and, in rare cases, hepatocellular carcinoma. Linked intricately with metabolic syndrome, including diabetes and obesity, NAFLD development involves insulin resistance and hyperinsulinemia. Experimental evidence consistently …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 Read article
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CB₁ Reverse Agonists: A Cheminformatic and Patent Landscape Study
Abstract: The endocannabinoid system plays a crucial role in numerous physiological functions, making cannabinoid receptor 1 (CB1) an attractive target for therapeutic development. This review provides a systematic analysis of patent filings from 2019 to 2023 that focus on small-molecule CB1 reverse agonists. It begins with an overview of the endocannabinoid system, highlighting CB1’s involvement in energy balance, pain regulation, and neuroinflammatory processes The main section of the review examines fifteen …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 33–36 Read article
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A Literature Survey on Biological Activities of Thiazolidine Derivatives
Abstract: Hetercyclic compounds play a vital role in both chemical and life sciences. Among them ,thiazolidinone represent a significant class, characterized by a five- membered saturated ring containing both sulfur and nitrogen atoms. Structurally, thiazolidinones are derived from thiazole, with sulfur position at the 1-position, nitrogen at the 3-position , and a carbonyl group typically located at the 2-, 4-, or 5- position are possible, though structural and functional diversity is …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 16–21 Read article
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Iron Oxide/Chitosan Nanocomposite: Properties and Design for AI Enhanced Immunotherapy and Regenerative Medicine
Abstract: Biopolymers are valuable complex materials. They attract attentions of many scientists, engineers, and medical professionals’ due to their distinguished properties for various applications. In this research, emphasis is given to Fe3O4/Chitosan nanocomposite which has desirable biophysical properties compared to pure Chitosan nanoparticles. Following the green synthesis procedures and characterization methods including thermo gravimetric analysis, AI assisted biomedical application of; Fe3O4/Chitosan nanocomposite is presented. The effect of alkali typically, KOH, in …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 22–32 Read article
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Automated Crop Disease Detection Using Convolutional Neural Networks
Abstract: Crop diseases contribute to major losses in agricultural production worldwide generating enormous economic costs. This study investigates the possibility of Convolutional Neural Networks (CNN) imaging techniques to auto-detect diseases associated with plants through image processing. A model was developed and trained on a publicly available plant disease dataset containing labeled images of several diseases. The CNN could classify various plant diseases with accuracy of 95%, precision of 92%, and recall …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 7–15 Read article
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AI and ML in the Chemical Industry: A Review of Transformative Applications and Future Prospects
Abstract: The chemical industry, a key growth indicator of the global manufacturing ecosystem, is experiencing a digital transformation driven mainly by advancements in Artificial Intelligence (AI) and Machine Learning (ML) in this sector. These technologies are totally revolutionizing current and traditional methodologies by significantly improving process efficiency, reducing costs of manufacturing, accelerating R&D, and improving safety and sustainability standards. Proper utilization of Artificial intelligence (AI) and machine learning (ML) in chemical …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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Synthesis, Molecular Docking and Biological Evaluation of Novel Chlorobenzenesulfonamide Analogues of Ibuprofen as Anti-Bacterial, Anti-Diabetic and Anti-Alzheimer Agents
Abstract: In this work, we have synthesized novel chlorobenzensulfonamide tertiary amide based analogues of Ibuprofen (Ibu) and investigated them for their anti-bacterial, anti-diabetic and anti-Alzheimer activities. In the first step, Ibu was converted to amide derivatives by incorporating different aromatic amines. These were further converted into sulfonamide analogues (Sul-Ibu, 1-9) by treating it with p-chlorobenzensulfonyl chloride. Sul-Ibu (1-9) were screened against S. aureus, B. subtilis, S. mutans, E. coli, P. aeruginosa, …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 41–55 Read article
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QSAR Modeling Techniques: A Comprehensive Review of Tools and Best Practices
Abstract: Quantitative Structure–Activity Relationship (QSAR) modeling has become an essential tool in drug discovery, toxicity assessment, and environmental chemistry. By correlating chemical structure with biological activity or toxicity, QSAR enables the prediction of compound behavior without extensive experimental testing. This approach not only saves time and resources but also supports ethical practices by reducing reliance on animal studies. The evolution of QSAR from basic linear models to advanced machine learning and …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 56–63 Read article
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Design, Synthesis, and Spectroscopic Elucidation of 3-Methyl-1-Phenylpyrazol-5-One: A Cheminformatics-Aided Approach to Heterocyclic Drug Scaffolds
Abstract: Pyrazolone, a notable heterocyclic compound, has drawn increasing interest due to its broad pharmacological profile and structural versatility. The synthesis, characterisation, and biological assessment of new pyrazolone derivatives are examined in this work. A comprehensive review of existing synthetic strategies is presented, emphasizing green and efficient methodologies. Novel derivatives were synthesized using varied starting materials and catalytic systems, followed by structural confirmation through spectroscopic analyses, including NMR, IR, and mass …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 29–40 Read article
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Stingless Honeybee’s Rare Sugar and PCSK 9 - LDLR Interaction, A New Hope for Hormone Dependent Breast Cancer Patients – An In-silico Study
Abstract: Hypercholesterolemia is a lipid disorder characterized by elevated levels of low-density lipoprotein (LDL), commonly known as "bad" cholesterol. This condition is a significant risk factor in the development and progression of hormone-dependent breast cancer, as well as in the emergence of resistance to hormonal therapy. One of the key regulators of cholesterol metabolism is the proprotein convertase subtilisin/kexin type-9 (PCSK9) protein, which facilitates the degradation of the LDL receptor (LDLR) …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Advancements in O-Glycosylation Techniques with Diverse Donor Molecules
Abstract: Since the early stages of carbohydrate chemistry, numerous researchers have employed alkynyl glycosyl donors as key reagents in glycosylation reactions. These donors have played a crucial role in facilitating the synthesis of glycosidic bonds, an essential aspect of carbohydrate-based compounds. Over time, various modifications and improvements have been introduced by different research groups to enhance the efficiency, selectivity, and sustainability of glycosylation processes. A major focus has been on designing …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 7–28 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
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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