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168 articles for “molecular structures”
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Preparation, Categorization and Anticancer Study of Novel Bicyclic Compounds from Various Types for (Five and Six)- Membered Ring
Abstract: The characteristics of ring systems change in the presence of functional groups, but in some cases, elements that are considered functional groups can be classified within the same ring. Compounds that contain only carbon and hydrogen are called homogeneous rings, while those that contain other elements are called heterogeneous rings. The atom substituted in place of the carbon atom is referred to as a heteroatom. Generally, the heterocyclic atom is …
Published in Journal of Catalyst & Catalysis · Vol. 12, Issue 3, 2025 · pp. 18–30 Read article
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Hydrogenated Nitrile Butadiene Rubber (HNBR): A Comprehensive Review
Abstract: HNBR is produced by the hydrogenation of nitrile rubber (NBR) using either a homogeneous or heterogeneous technique. NBR is a copolymer of butadiene and acrylonitrile monomers. The hydrogenation process involves adding hydrogen to the nitrile butadiene copolymer, which results in improved resistance to heat, oxidation, and chemicals compared to NBR. This process alters the molecular structure of the rubber, providing it with superior properties compared to its unmodified counterpart, NBR. …
Published in Journal of Materials & Metallurgical Engineering · Vol. 15, Issue 2, 2025 · pp. 14–22 Read article
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Graph Theoretic Analysis of Cyclodextrin Polymers
Abstract: Topological indicators in chemical graph theory are essential tools in cheminformatics, providing valuable insights into molecular structure and properties to make more accurate predictions about the behavior and efficacy of novel compounds in drug design. The macro molecules are correlated with certain derivatives. The derivatives are growing structures which depends on the cyclic structures. The Cyclodextrin is one of the cyclic structures which depends on the carbon atoms. The polymer …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 997–1006 Read article
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Experimental and Process Optimization Study on Thermal Stress Reduction in TiC–Steel Brazed Joints Using Polymer-Derived Composite Interlayers
Abstract: In this, an experimental investigation aimed at reducing crack formation due to thermal stress in TiC-steel brazed joints through optimization of key process parameters is presented. The primary objective was to develop an integrated and reliable brazing strategy by examining the effects of filler material selection, brazing gap, cooling conditions and type of flux. In this study, polymer-derived composite interlayers were developed through controlled synthesis and nanocomposite engineering to mitigate …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 524–540 Read article
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Study of Electrically Conductive Polymer for Antistatic and Sensor Application
Abstract: Electrically conductive polymers (ECPs) are a unique category of smart materials that integrate the mechanical flexibility and ease of processing characteristic of conventional polymers with the electrical conductivity typically associated with metals or semiconductors. In recent years, they have attracted considerable interest due to their promising potential in advanced technological applications, especially in antistatic coatings and electronic sensing devices. The unique ability of these polymers to conduct electricity arises from …
Published in International Journal of Minerals · Vol. 3, Issue 1, 2026 · pp. 46–51 Read article
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A Comprehensive Survey of Polymer Detection Techniques and Computer-Based Analysis Methods for Advanced Material Characterization
Abstract: Polymers are widely used in aerospace, automotive, biomedical, packaging, electronics, and manufacturing industries because of their lightweight nature, durability, and versatility. Accurate polymer identification and characterization are essential for quality control, recycling, performance assessment, and the development of advanced materials. Characterization helps determine important properties such as chemical composition, molecular structure, thermal stability, mechanical strength, and surface morphology, which influence material performance and application suitability. Traditional polymer detection methods include …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 921–929 Read article
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A Generative AI Paradigm for a Global Crisis: Redesigning the Sanitary Pad Polymer Lifecycle for Environmental and Public Health in India
Abstract: The sale of disposable sanitary pads, most of which contain non-biodegradable polymers, especially polyethylene (PE), polypropylene (PP) and superabsorbent polyacrylates (SAPs), has led to a souring environmental and population health crisis, especially in India. A linear economic approach of take-make-dispose has resulted in the exponential growth of polymer waste that fully blocks drains, leads to microplastic pollution, and overloads insufficient waste management facilities. Traditional polymers are designed to be permanent …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1570–1591 Read article
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A Comparative Study of the Structure-Property Relationships in CAD/CAM Milled vs. 3D-Printed High-Performance Polymers: Impact of Molecular Orientation on Abrasive Wear
Abstract: Background: The transition from subtractive to additive manufacturing in prosthetic dentistry has introduced significant variations in the macromolecular architecture of high-performance polymers. While CAD/CAM milling utilizes high-density, industrially polymerized blocks, 3D printing (Additive Manufacturing) relies on layer-by-layer deposition, which may induce anisotropic molecular orientation. This retrospective study investigates how these distinct manufacturing "thermal histories" influence the long-term abrasive wear resistance of PEEK and PEKK restorations.Materials and Methods: Data were retrospectively …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 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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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 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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Biopolymer Degradation and Structure–Property Relationships in Ageing: A Polymer Science Perspective
Abstract: Ageing, as viewed from the polymer sciences perspective, is perceived as the gradual modification of the structure-property-function interrelationship of biopolymers such as proteins, polysaccharides, nucleic acids and their molecular aggregates. Such changes include structural organization, mechanical behavior, physicochemical stability and functional effectiveness. Ageing is an inevitable multifactorial polymeric process. Due to the growing aging population globally, more age-associated complications emerge, which are correlated with the molecular degeneration of biopolymeric complexes. …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 479–489 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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A Comprehensive Review on Pharmacological Properties of Coumarins
Abstract: Coumarins are a diverse group of secondary metabolites found in a variety of plant species (over 1200 different coumarins have been identified from natural sources, especially plants), as well as in fungi and microorganisms. Coumarin is a simple, widely occurring chemical structure in nature, present in many plants, fungi, and bacteria. In recent years, these natural compounds have attracted growing interest from the scientific community due to their broad spectrum …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 12–17 Read article
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Crystal Engineering Strategies for Tailoring Mechanical Properties of Structural Materials
Abstract: Crystal engineering has emerged as a promising approach for designing materials with tailored mechanical properties, enabling advancements in various fields such as aerospace, automotive, and construction. This review examines the diverse strategies employed in crystal engineering to manipulate the mechanical behavior of structural materials. One key strategy involves controlling the crystal structure at the atomic level through techniques such as alloying, doping, and phase transformations. Alloying introduces foreign atoms into …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 1, 2024 · pp. 01–06 Read article