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551 articles for “molecules”
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Exploring Molecular Spectroscopy: Insights into Chemical Structures and Interaction
Abstract: A key tool for understanding the dynamics, structure, and interactions of molecules is molecular spectroscopy. This abstract outlines the key principles and techniques employed in modern molecular spectroscopy, highlighting its significance in various scientific disciplines. The focus is on the principles of absorption, emission, and scattering of electromagnetic radiation by molecules, leading to valuable insights into molecular properties. The abstract begins by discussing the basic principles of molecular spectroscopy, emphasizing …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 1, Issue 1, 2023 · pp. 11–16 Read article
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Identification of Secondary Metabolites from Zingiber officinale as Inhibitors for Keap 1-Nrf2 small Molecules through Molecular Docking Techniques
Abstract: Objective: Therapeutic plants aid in treating cancer-based cell signaling pathways and preventing certain risk factors. Zingiber officinale has a variety of anti-inflammatory characteristics also contributing to enhanced immunity, reducing cancer risk and used to target the KEAP NRF2. When overexpressed in response to oxidative stress and DNA damage, elevates the risk of developing multiple cancers. NRF2 cellular sensors, which also control and coordinate their expression aid in defending healthy cells …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 35–48 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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Advanced Computational Models for Predicting Molecular Interactions
Abstract: Understanding molecular interactions is essential for a number of disciplines, including biochemistry, materials science, and medication development. Traditional experimental methods, while accurate, are often time-consuming and expensive. Advanced computational models have emerged as powerful tools to predict molecular interactions efficiently. In order to predict the behavior and interactions of molecules at the atomic and subatomic levels, this paper reviews the most recent developments in computational techniques, such as machine learning …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 8–13 Read article
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Unravelling the Environment, Aroma, and Molecular Effects on Mood Fluctuations: A Review
Abstract: The ebb and flow of human emotions encompass a complex interplay of molecular processes governing mood fluctuations. This comprehensive review navigates the intricate realm of neurotransmitters, neuroplasticity, hormonal influences, genetics, and inflammation to unravel the molecular tapestry that shapes our emotional states. Foundational to mood regulation are neurotransmitters – serotonin, dopamine, and norepinephrine – orchestrating delicate balances within neural circuits. Recent molecular neuroscience elucidates their receptor pathways and signaling cascades, …
Published in Research and Reviews: A Journal of Neuroscience · Vol. 14, Issue 3, 2024 · pp. 14–20 Read article
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Light-Matter Interactions in Molecular Photochemistry
Abstract: Molecular photochemistry explores the ways of molecules interaction with light, absorb photons, and excited‐state processes, and ultimately conversion of photon energy into chemical change. Core concepts of this innovative and relevant field are matter interaction like electronic, vibrational, and rotational transitions; non‐adiabatic couplings; energy & electron transfer; and light–matter coupling in weak and strong regimes. This article briefly surveys the multiplicity of these interactions, from the fundamentals of photon absorption …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 33–42 Read article
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Synergistic Procurement and Molecular Characteristics of Full Grain Leather in Advanced Material Engineering
Abstract: This article explores the molecular characteristics and engineering processes involved in the production and application of full-grain leather, recognized for its premium quality due to its intact granular structure. Full-grain leather, undivided into split layers, maintains a robust and durable molecular composition, making it a preferred material in high-quality garment manufacturing. The study emphasizes the role of leather conditioners in restoring the molecular suppleness and moisture retention of leather, crucial …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 2, 2024 · pp. 8–13 Read article
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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 Read article
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Unlocking The Bioactivity Potential: Molecular Insights and Predictions of Salen, Salophen, Allicin, Curcumin, and Piperine
Abstract: In this work, the prediction of the biological activity of several significant molecules, including salen, salophen, allicin, curcumin, and piperine, are discussed. Using Molinspiration software, the molecular properties of these compounds were calculated. These molecules are highly significant due to their extensive potential in medical applications. Salen and salophen, for instance, play crucial roles in cancer chemotherapy and act as inhibitors of angiogenesis. Curcumin is renowned for its antioxidant properties, …
Published in International Journal of Cheminformatics · Vol. 1, Issue 2, 2023 · pp. 14–21 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 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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Investigation of Electronic Transport Characteristics of Co-Doped B40 Molecular Junction for Detection of Isoprene: A DFT Study
Abstract: The early identification of lung cancer is crucial and it can be diagnosed non-invasively by assessing the exhalation. Analysing a patient's breath profile can reveal malignant growths in their lungs. In this work, B40 co-doped with indium and iron is used as a molecular junction to sense isoprene, a well-known lung cancer biomarker present in the exhalation. The electronic transport characteristics of the molecular junction designed for isoprene detection are …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 907–916 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 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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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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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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Molecular Docking-Based Analysis of Rauvolfia serpentina Alkaloids Targeting HPV E1 and L1 Proteins for Antiviral Therapeutic Potential
Abstract: Human papillomavirus (HPV) is a major cause of cervical cancer and other epithelial cancers. E1 and L1 proteins are crucial to the virus's lifespan. E1 is a viral helicase that is needed for HPV DNA replication, and L1 is the main structural capsid protein that builds the virion and infects target cells. Going after these proteins is a good way to stop viruses from spreading. In this case, Rauvolfia serpentina, …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 100–113 Read article
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The Invisible Engineers: How Viruses Change Cells at the Molecular Level
Abstract: Viruses are frequently thought of as simple parasites, yet at the molecular level, they are quite good at engineering and may change the way the cells they infect work. The Invisible Engineers: How Viruses Rewire Cells at the Molecular Scale looks into how viruses get into host cells, mess up intracellular circuits, and exploit molecular resources to make copies of themselves. This article talks about how viral proteins and nucleic …
Published in International Journal of Virus Studies · Vol. 3, Issue 2, 2026 · pp. 1–6 Read article
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Analysis of Bioinformatics Software Applied in Computer-Aided Drug Design
Abstract: The integration of bioinformatic tools with computational methods has revolutionized the field of Computer-aided Drug Design (CADD), enabling researchers to expedite the discovery and optimization of new therapeutics. This review provides an in-depth analysis of the bioinformatic tools utilized in CADD, encompassing molecular docking, molecular dynamics simulation, virtual screening, homology modelling, and molecular visualization. We go over the tenets, approaches, and uses of these instruments, emphasizing their value in expediting …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 2, 2024 · pp. 1–10 Read article