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60 articles for “drug molecule design”
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article
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Computer Aided Drug Designing for Targeted Drug Delivery Systems
Abstract: The discovery and development of a contemporary sedate is widely acknowledged as an extremely difficult task that requires significant resources and effort. Therefore, computer-aided medication design techniques are widely utilized today to increase the productivity of the drug discovery and development process. Among structure-based and ligand-based drug design approaches, both recognized for their efficiency in drug discovery and development, various CADD (Computer-Aided Drug Design) techniques are evaluated based on specific …
Published in Trends in Drug Delivery · Vol. 11, Issue 2, 2024 · pp. 34–41 Read article
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Biodegradable Polymer Composite Materials for Long-Term Drug Release in Pharmacotherapy
Abstract: Biodegradable Polymer composite materials are a promising choice for controlled drug delivery because they let medicine be released slowly over time during treatment. These structures, which are made from safe, recyclable plastics, work well to make sure that drugs stay in the body for a long time. This means that patients will take their medicine less often and more consistently. As the body breaks down these structures, the drug inside …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 533–546 Read article
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The Impact of Nanotechnology in Transforming Neuro-oncology - A Comprehensive Review
Abstract: The treatment of central nervous system (CNS) tumours, including aggressive malignancies like glioblastoma, faces significant challenges. The blood–brain barrier (BBB) blocks nearly 98% of small-molecule drugs from achieving therapeutic levels in the brain, and the heterogeneity of these tumours frequently contributes to treatment resistance and poor outcomes. Traditional approaches, including chemotherapy and radiotherapy, are hindered by systemic toxicity and inadequate drug penetration. Nanotechnology provides a promising alternative, as nanoparticles (NPs) …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 627–637 Read article
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Computational Study of Sombor Index on Generalized Abid–Waheed Graphs for Polymer Modeling
Abstract: This study investigates the topological properties of generalized Abid Waheed graphs. Development of theoretical models in chemistry, reducing computational complexity while analysing large molecules or networks Abid Waheed graphs play a significant role. Motivated by these findings, the research was extended to encompass generalized Abid Waheed graphs, characterized by r cycles of order s. A notable similarity between Abid Waheed graphs and Jahangir graphs was observed. The potential applications of …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 267–274 Read article
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Revolutionizing Anti-Allergy Medications: A Comprehensive Review of Target Discovery and Medicinal Chemistry
Abstract: Above the past few decades, the prevalence of allergy illnesses has been steadily rising, impacting 20–30% of the world's population. Multiple targets are involved in allergic reactions to infections of the skin, digestive tract, and respiratory system. Developing medications with a good curative efficacy and minimal side effects while utilizing novel multi-targets and processes in accordance with the clinical features of various allergic populations and allergens is the primary challenge …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 1, 2023 · pp. 49–54 Read article
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Studies on the Self-Assembly of Steroids and DNA Mediated by Naphthalene based Amphiphilic Block Copolymer
Abstract: Amphiphilic block copolymers have attracted considerable interest in pharmaceutical and biomedical applications, including controlled drug release, gene delivery, and biomolecular sensing. In this study, fluorescent amphiphilic block copolymers were designed to facilitate interactions with biological molecules such as DNA and antiviral agents, enabling their behavior to be monitored through fluorescence spectroscopy. Two novel block copolymers, poly(methyl methacrylate) - b - poly(dimethylaminoethyl methacrylate - co - naphthyl methacrylate) [PMMA-b-P(DMAEMA-co-NMA)] and poly(styrene) …
Published in Journal of Polymer & Composites · Vol. 14, Issue 5, 2026 Read article
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Novel 1,3,4-Thiadiazole Derivatives: Design, Synthesis, Characterization and Anticancer Evaluation – A Review
Abstract: Cancer remains one of the leading causes of mortality worldwide despite significant advances in diagnosis and treatment. The clinical usefulness of many anticancer drugs is often restricted by toxicity, poor selectivity, and the emergence of drug resistance. These limitations have encouraged the search for novel heterocyclic compounds with improved therapeutic efficacy and safety. Among these, the 1,3,4-thiadiazole scaffold has gained considerable attention because of its favorable physicochemical characteristics, metabolic stability, …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 2, 2026 Read article
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Advances in Biodegradable Polymer-based Drug Delivery Systems
Abstract: An intriguing new approach to manage medication release that may assist with issues like making the therapeutic impact last longer, reducing the danger of side effects, and persuading patients to follow through with their treatment programs is biodegradable polymer-based drug delivery systems (DDS). By developing systems that can break down within the body, biodegradable polymers have revolutionised the way medications are administered. They so have less negative effects and do …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 326–338 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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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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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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Recent Developments in Structural Genomics: Uncovering Cellular Functions
Abstract: Structural genomics has become a groundbreaking field for understanding cellular functions by revealing the three-dimensional structures of proteins and other biomolecules. This field combines advanced methods like X-ray crystallography, nuclear magnetic resonance spectroscopy, cryo-electron microscopy, and computational modeling to explore the molecular structure and behavior of cellular components. Recent advances have significantly accelerated the pace of structure determination, bolstered by high-throughput methods and artificial intelligence tools like AlphaFold. These developments …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 30–35 Read article
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A Review on Nanosponges Drug Delivery System
Abstract: The main issue that the researchers are dealing with is targeted medication delivery to locations. Crosslinking polymers produce nanosponges, which are three-dimensional drug delivery systems at the nanoscale. They have the benefit of having a large capacity to carry different-sized medications. There are numerous sizes and shapes for nanosponges. Compared to alternative delivery methods, nanosponges are preferable because they may offer a regulated medication release pattern with targeted Medication administration. …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 2, 2025 · pp. 68–76 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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QSAR Modeling of a Novel Series of Methoxylated Chalcones as Antioxidant Agents Against Gram-Positive Bacteria Staphylococcus aureus
Abstract: Background: Chalcones are aromatic ketones belonging to the flavonoid family. They are plant-based compounds and are widely found in nature. For centuries, these bioactive molecules have been utilized in various traditional medicines for the treatment of several ailments. Chalcones have antibacterial, antiviral, antimalarial, antifungal, antioxidant, and antileishmanial properties. They are also used to treat inflammation and cancer. Chalcones act as angiogenesis inhibitors, an important factor in cancer progression and metastasis. …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 1, 2025 · pp. 28–34 Read article
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Quantum Mechanics: Revolutionizing Pharmaceutical Sciences
Abstract: Quantum physics and pharmacy have generally been regarded as distinct areas—one investigates the microlevel behavior of non-living matter while the other concentrates on intricate biological systems. Nevertheless, progress in life sciences has increasingly depended on molecular-level insights, whereas quantum physics has advanced beyond basic principles to impact real-world uses. This intersection provides new opportunities for, pharmacy. Quantum entanglement, which allows for instantaneous relationships between particles, can be utilized for secure …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 12, Issue 1, 2025 · pp. 72–77 Read article
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A Technical Survey on Nanotechnology in Nanorobots
Abstract: Nanotechnology, the manipulation of matter at the atomic and molecular scale, has given rise to a revolutionary frontier: nanorobots – microscopic machines capable of interacting with biological systems and environments with unprecedented precision. This study explores the design, functionality, and application of nanorobots in medicine, environmental remediation, and materials science. By integrating principles from materials engineering, biotechnology, and robotics, nanorobots are engineered to perform tasks such as targeted drug delivery, …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 16, Issue 1, 2026 · pp. 14–21 Read article
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Nano‑Enabled CT for Cancer Imaging: From Molecular Targeting to Image‑Guided Therapy
Abstract: Nano‑enabled computed tomography (CT) exploits high‑atomic‑number (high‑Z) nanomaterials engineered with targeting ligands and therapeutic payloads to enhance contrast, enable molecular imaging, and support image‑guided interventions in oncology. Tumor‑specific nanoprobes such as RGD‑modified gold nanorods, polymer‑coated bismuth nanoparticles, and peptide, antibody, or aptamer‑functionalized platforms can intensify tumor conspicuity, allow early lesion detection and staging, and provide real‑time treatment monitoring. Integration of CT visibility with photothermal, photodynamic, chemo‑, radio‑, and immunotherapeutic functions …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 1, 2025 · pp. 40–49 Read article
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Clone-Specific Drug Delivery Systems: Targeted Approaches and Future Clinical Applications
Abstract: Clone-specific drug delivery systems represent a transformative frontier in personalized medicine, addressing the longstanding challenge of clonal heterogeneity within diseases such as cancer, infectious diseases, and autoimmune disorders. Traditional drug delivery platforms often fail to discriminate between pathogenic and healthy cells, leading to systemic toxicity and reduced therapeutic efficacy. In contrast, clone-specific systems aim to selectively target and eliminate disease-driving cellular clones based on unique molecular signatures, thereby improving treatment …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 2, 2025 · pp. 21–29 Read article