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168 articles for “molecular structures”
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A Review on Anesthetic Drug Discovery with Computer Aided Drug Design
Abstract: In contemporary medicine, anaesthesia is essential for enabling surgical procedures, pain control, and patient comfort. Finding and creating safe and efficient anaesthetics is crucial to enhancing patient outcomes and developing the medical field. In this review, we provide a comprehensive overview of anesthetic drug discovery with a focus on the integration of computer-aided drug design (CADD) methodologies. Beginning with an exploration of anesthesia mechanisms and targets, we delve into the …
Published in International Journal of Antibiotics Read article
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Inhibition of PI3K/Akt/mTOR Signaling Pathway by Vitis Vinifera Phytocompounds: A Promising Strategy for Supressing Colorectal Cancer Growth and Metastasis
Abstract: Objectives: Colorectal cancer was not typically identified a few decades ago. Today, with almost 900 000 fatalities each year, it is the fourth most dangerous cancer in the world. Colorectal cancer is responsible for about 10% of all cancer diagnoses annually and cancer-related deaths worldwide. It is the second most common type of cancer in women and the third most common type in men. Incidence and death are roughly 25% …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 64–75 Read article
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Molecular Docking Analysis of Berberis aristata Phytocompounds as Potential Growth Factor Receptor Blockers in Cancer Therapy
Abstract: Middle-aged and older women are susceptible to breast cancer (BC), a potentially fatal condition. When breast cancer is diagnosed, the median age is 62. Breast cancer diagnoses in women under 45 are comparatively uncommon, whereas the bulk of breast cancer diagnoses occur in women 62 and older. Growth factor receptors are interesting therapeutic targets because of their critical role in the pathophysiology of cancer. Vascular endothelial growth factor receptors (VEGFR-2) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 1–10 Read article
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Polymer Chemistry-Driven Design of a Severable Dental Prophylaxis Instrument: Leveraging PEEK and Composites for Enhanced Functionality
Abstract: Polymer chemistry unlocks new possibilities for dental prophylaxis instruments by leveraging molecular design for enhanced functionality. This study explores Polyether Ether Ketone (PEEK), a semi-crystalline thermoplastic, in a novel instrument with a severable working end, featuring a tubular structure with internal screw threads (0.5–0.8 cm) anchoring replaceable elements via a threaded mechanism. PEEK’s aromatic backbone, alternating ether and ketone groups, yields a tensile strength of ~100 MPa, chemical inertness against …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 869–877 Read article
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Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
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Organic Solar Cell: It’s future prospect
Abstract: Organic solar cells (OSCs) are emerging as a promising frontier in renewable energy technology, distinguished by their lightweight, flexible composition, cost-effective manufacturing processes, and potential for large-scale deployment. Unlike their silicon-based counterparts, which rely on inorganic materials, OSCs harness organic molecules or polymers to convert sunlight into electricity. Their adaptability in design and production is a key strength, facilitated by the ease with which organic materials can be synthesized and …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 11, Issue 1, 2024 Read article
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Effect of Gamma and Electron Beam Irradiations on Crystalline and Gelatinization Properties of Edible Potato Starch
Abstract: Exposure of food material to radiation causes changes in crystalline (damage of crystal structure / lattice distortion), and gelatinization (digestive)properties. Potato starch (PS) is one of the important globally used food supplement in different forms like chips, curries, cusins etc. During its use the PS is exposed to radiations, altering its molecular structure (due to chain cleavages) and bring changes in structural and physical properties ; sometimes ill – effects …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 113–127 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 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
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Future Fibers for the Airport Engineering
Abstract: This paper explores the use of advanced fibers in drone technology, with a specific focus on textiles for drone body structures. As drones continue to evolve, selecting materials that enhance performance, durability, and sustainability has become increasingly critical. Traditionally, drone components rely on resin-based composites for strength and rigidity. However, recent advancements demonstrate that certain fibers can achieve exceptional structural performance without the need for resin. The study emphasizes materials …
Published in Journal of Aerospace Engineering & Technology · Vol. 15, Issue 1, 2025 · pp. 14–18 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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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 Read article
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In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 Read article
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Topical Luliconazole for the Management of Fungal Infections: A Review
Abstract: Luliconazole, an antifungal agent of the imidazole class, possesses a distinctive structure where the imidazole component is fused with the ketene dithioacetate configuration. It exists in its R-enantiomer form, which exhibits greater antifungal efficacy compared to lanoconazole, a compound comprising a racemic blend. Strong action is shown by luliconazole against filamentous fungi, such as dermatophytes. The pharmacokinetic characteristics of dermatophytes, such as Trichophyton rubrum and Microsporum gypseum, help explain why …
Published in Trends in Drug Delivery · Vol. 11, Issue 2, 2024 · pp. 1–6 Read article
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In Silico Prediction of Multitarget Mechanism of Quinoline and Its Analogs on Phosphoinositide-3-Kinase Pathway Proteins
Abstract: Objective: Phosphoinositide 3-kinases (PI3Ks), the target of rapamycin (PI3K/Akt/mTOR, PAM), are a family of enzymes that play a role in the growth, proliferation, differentiation, motility, survival, and intracellular trafficking of cells, all of which are essential for healthy cellular function and are also connected to cancer. In this study, quinoline and its derivatives were employed to analyze its inhibition activity on the phosphoinositide-3-kinase pathway. Methods: In this work, eight phytocompounds …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 57–76 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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Artificial Intelligence in Drug Repurposing: A Short Impact Assessment
Abstract: Artificial intelligence (AI) in pharmaceutical repurposing has become a game-changing tool that opens new avenues for the application of new drugs that have already been approved. Traditional drug discovery is a lengthy and expensive process, whereas AI can rapidly analyze vast datasets of biological, chemical, and clinical information to predict drug-disease interactions. AI-driven techniques, such as machine learning, natural language processing, and deep learning, enable the identification of potential repurposing …
Published in Trends in Drug Delivery · Vol. 11, Issue 3, 2024 · pp. 42–45 Read article
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Tribological Assessment of Chemically Modified Jatropha Curcas Oil Developed by Addition of Graphite Nanoparticles for Biolubricant Applications
Abstract: As an alternative to petroleum-based lubricants, environmentally friendly bio-based lubricants are gaining popularity in the lubrication industry. A sustainable bio-based lubricant, Jatropha Curcas Oil (JCO) incorporates nanoparticles as additives. Nevertheless, this oil cannot be used directly as a biolubricant due to its low oxidative stability. By redesigning the oil's molecular structure through chemical modification, this restriction can be overcome. Epoxidation and oxirane ringopening were the two steps used in this …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 47–58 Read article
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Progression in multi-omics and immunological research on host-parasite interactions: Transcriptomics, proteomics, genomics, metabolomics, and immune responses
Abstract: The interaction occuring between hosts and parasites is a quick and multi step-complex biological process that tries to influence disease outcomes. In recent years, multi-omics approaches, such as transcriptomics, proteomics, genomics, metabolomics, and immunological studies, have gathered substantial eye in dissecting these interactions at a microscopic level. These techniques enable a vast understanding of the molecular structures involved in parasitic infections and host defense mechanisms. This article reviews the advancements …
Published in Recent Trends in Infectious Diseases · Vol. 2, Issue 1, 2025 Read article
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Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one
Abstract: FT-IR, 1H NMR, and 13C NMR spectroscopy were among the spectroscopic methods used to synthesize and analyze 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one, a new isophorone derivative. Single-crystal X-ray diffraction (SCXRD) was used to determine the crystal structure, which showed that the molecule crystallizes in a monoclinic system (space group P121/c1) with packing configurations and intermolecular interactions. To learn more about the non-covalent interactions influencing the crystal packing, Hirshfeld surface analysis was used. In order …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 51–69 Read article