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163 articles for “molecular interactions”
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Enhance Thermal and Conductive Properties through Graph Neural Network-Based Machine Learning-Driven Advanced Polymer Material Design
Abstract: Advanced polymer materials are widely used in modern engineering and manufacturing because of their lightweight nature, flexibility, durability, and adaptability to different applications. However, designing polymer materials with enhanced thermal and electrical properties remains a challenging task. The performance of polymers is influenced by a complex combination of molecular structures, filler materials, processing parameters, and nanoscale interactions. Conventional optimization methods often require extensive experimental trials and computational resources, making it …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
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Computational Exploration of Bhrijraj-derived Phytochemicals as Potential Anti-inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex
Abstract: The molecular docking analysis was meticulously conducted using state-of-the-art computational tools, notably Chimera and Python. These tools were employed to unravel the complex interactions between the identified phytochemicals from Bhrijraj and the target protein, COX-II. The 3D structures of the phytochemicals were prepared with precision using ChemSketch, ensuring accuracy in the subsequent molecular docking simulations. This rigorous approach enhances the reliability and validity of the findings. This research aims to …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 31–37 Read article
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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 Read article
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Quantitative Structure-activity Relationship in Computer-aided Drug Design: A Review
Abstract: Quantitative Structure-Activity Relationship stands at the forefront of Computer-Aided Drug Design, providing a systematic framework for understanding the relationship between the chemical structure of molecules and their biological activity. The present review delves into the multifaceted realm of quantitative structure-activity relationship methodologies within the landscape of drug discovery. Through an exploration of diverse quantitative structure-activity relationship models, molecular descriptors, validation techniques, and recent advancements, the present article aims to elucidate …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 55–63 Read article
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Exploring Potential Phytochemicals for Myasthenia Gravis Treatment: A Molecular Docking and ADME Analysis Approach
Abstract: Objective: Muscle feebleness and exhaustion derived from a disruption in neuromuscular transference are hallmarks of the crippling autoimmune disease myasthenia gravis (MG). The drawbacks of the current MG therapy options are frequently partial efficacy and adverse effects. To investigate the potential of phytochemicals in MG control, in this work we integrated molecular docking with ADME (absorption, distribution, metabolism, and excretion) analysis using a computer method. We identified molecules exhibiting favorable …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 1–13 Read article
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A Review on Unmasking Merkel Cell Polyomavirus: From Discovery to Cancer Driver
Abstract: Merkel cell polyomavirus (MCPyV) is a small, non-enveloped, circular double-stranded DNA virus belonging to the Polyomaviridae family, first characterized in 2008. Epidemiological data suggest widespread exposure, with seroprevalence rates approaching 80% in adults. While primary infection is typically asymptomatic, rare integration events in Merkel cells can initiate oncogenesis, yielding Merkel cell carcinoma (MCC), a neuroendocrine skin cancer with a five-year survival rate under 60%. This review integrates findings from six …
Published in International Journal of Virus Studies · Vol. 2, Issue 2, 2025 · pp. 6–11 Read article
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Long Non-Coding RNAs: Key Regulators of Gene Expression in Development and Disease
Abstract: Long non-coding RNAs (lncRNAs) are RNA molecules that do not make proteins but are essential for controlling how genes are turned on or off in the body. These molecules help with various biological functions, such as guiding cell growth, shaping development, and influencing the progression of diseases. Recent advancements in genomics and transcriptomics have revealed the vast and complex roles of lncRNAs, with an increasing recognition of their involvement in …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 3, Issue 1, 2025 · pp. 11–15 Read article
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Synthesis of Green Nanoparticles for Degradation of Cellulose
Abstract: Late advances in nano-science and technology have also prompted the advance of novel nanomaterials, which eventually increment potential eudaimonia and ecological perils. Enthusiasm for growing Earth's thoughtful ways for the mix of auriferous nanoparticles has been enlarged. The intention is to limit the negative effects of the designed methodology with artificial compounds and subordinate mixes. The abuse of assorted biomaterials for the mix of nanoparticles is a profitable methodology in …
Published in Journal of Modern Chemistry & Chemical Technology Read article
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Heterocyclic Substituted Flavones: Bridging Natural Products and Medicinal Chemistry
Abstract: Heterocyclic substituted flavones represent a unique and promising class of flavonoid derivatives, gaining significant attention in recent years due to their diverse and enhanced biological activities. These compounds are characterized by the incorporation of heterocyclic moieties such as quinoline, pyridine, thiazole, imidazole, oxazole, and pyrazole into the flavone structure, which significantly alters and often enhances their bioactive properties. This structural modification has made heterocyclic flavones particularly appealing as candidates for …
Published in International Journal of Tropical Medicines · Vol. 2, Issue 1, 2025 · pp. 23–30 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Deciphering Th-Related Gene Interactions in Chronic Spontaneous Urticaria: Bioinformatics Insights and Drug Affinity Exploration
Abstract: Objective: There has been a great deal of interest in how inflammatory dermatosis and The cell interact, but the etiopathogenesis of chronic spontaneous urticaria (CSU) is still inadequately comprehended. Through bioinformatics techniques, the purpose of this work is to elucdate the molecular mechanism underlying Th-related genes in CSU and seeks to find the highest affinity drug. Methods: The CSU RNA expression profiling dataset provided the basis for the investigation. The …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 1–15 Read article
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Lactoferrin: An Overview
Abstract: Lactoferrin (Lf) is an iron-binding glycoprotein synthesized predominantly in mammary glands of animals. Lf is majorly found in milk and colostrum of livestock and mouse. The presence of Lf in indigenous breeds of cattle has a significant role in exerting immunoprotection. Studies have highlighted the significant activities of Lf viz., anti-parasitic, antioxidant, anti-cancer, anti- inflammatory, antimicrobial, and growth factor activator in cell cultures. The capacity of Lf to bind to …
Published in Research and Reviews : Journal of Dairy Science and Technology Read article
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Crystallographic Studies on The Stability of Pharmaceutical Compound
Abstract: Crystallographic studies provide detailed insights into the molecular structure and intermolecular interactions within a crystal lattice, which are key determinants of a compound's stability. By analyzing crystal structures, researchers can identify potential polymorphs, solvates, and hydrates that may impact the physical and chemical stability of the drug. This knowledge helps in optimizing formulation strategies, predicting shelf life, and ensuring consistent drug performance. Advanced techniques like X-ray diffraction and neutron diffraction …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 1, 2024 · pp. 38–42 Read article
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Diglycidyl Ether of Bisphenol A (DGEBA) Based Epoxy Sizing Agent Induces Surface Polarity in Carbon Fibers†
Abstract: Determination of the chemical structure and composition of the sizing agent is a challenge as its concentration is low, varying in the range from ~0.5 wt.% (for polyacrylonitrile, PAN, based carbon fibers) to ~1 wt.% (for pitch-based carbon fibers). Moreover, such a piece of knowledge is vital for designing compatible polymer matrices to prepare CFRPs for diverse applications. As a result, the sizing layer that is coated on the carbon …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 2, 2024 · pp. 24–34 Read article
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Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article
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Health Hazards of Nanoparticles and Environmental Pollutants
Abstract: The exponential growth in the use of nanoparticles and the prevalence of environmental pollutants have raised significant concerns regarding their health hazards. Nanoparticles, owing to their unique physicochemical properties—such as small size, high surface areatovolume ratio, and chemical reactivity—can penetrate biological barriers, including the bloodbrain barrier, and interact at the cellular and molecular levels. This can lead to oxidative stress, inflammation, and cellular dysfunction, ultimately resulting in potential toxicity. Similarly, …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 1, 2025 · pp. 1–9 Read article
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach
Abstract: Small Cell Lung Cancer (SCLC) is a fast-growing and aggressive type of lung cancer that spreads quickly strongly associated with smoking. It is characterized by symptoms, such as persistent cough, breathing difficulties, or hoarseness, though it can sometimes be asymptomatic which makes early detection challenging. The tumor suppressor gene TP53 is critical in regulating the cell cycle and preventing uncontrolled cell division. Mutations in TP53 result in the loss of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 1–11 Read article