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168 articles for “molecular structures”
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Forage Bioactive Compounds and Rumen Microbiota: Exploring Colonization, Density, and Diversity Dynamics in Dairy Cows
Abstract: The rumen microbiota plays a pivotal role in the health, productivity, and sustainability of dairy cows, with forage serving as a fundamental dietary component influencing microbial dynamics. This review explores the intricate interactions between forage bioactive compounds – such as tannins, saponins, alkaloids, and flavonoids – and the rumen microbiota, focusing on their effects on colonization, microbial density, and diversity. Forage bioactives modulate microbial adhesion, biofilm formation, and growth patterns, …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 3, 2025 · pp. 15–26 Read article
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 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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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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Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Conductive Polymers for Electro-Mechanical Systems: Structure–Property Relationships and Mechanical Behavior Under Stress
Abstract: Conductive polymers represent a unique class of functional materials that combine the electrical characteristics of metals with the mechanical flexibility of polymers. These dual properties are critical for the next generation of electro-mechanical systems, including wearable sensors, soft robotics, structural health monitoring (SHM), and biomedical actuators. However, the mechanical performance of conductive polymers under diverse stress conditions—such as elongation, cyclic loading, bending, and impact—remains a key challenge, limiting their long-term …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 1, 2025 · pp. 25–30 Read article
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Physics-Informed Generative and Tensor-Based Framework for DNA Sequence Simulation and Genomic Structure Discovery
Abstract: In this paper, we explore the intersection of artificial intelligence (AI) and mathematical physics to propose advanced methods for DNA sequence generation and analysis. Specifically, we investigate how physics-informed Generative Adversarial Networks (GANs) and tensor network representations can be harnessed to restructure DNA for applications in genetic science. The proposed methodology offers a unique integration of concepts of thermodynamic modeling with innovative GAN architecture in order to allow the creation …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 13, Issue 2, 2026 Read article
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Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
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MicroRNAs in Animal Behavior: Regulation of Memory and Decision-Making in Mammals
Abstract: MicroRNAs are small, non-coding RNA molecules that play a crucial role in post-transcriptional regulation of gene expression. In recent years, their significance has extended beyond cellular development and disease regulation, as emerging evidence suggests they are critical mediators in complex behavioral processes, including learning, memory, and decision-making. This article explores the role of miRNAs in regulating neural plasticity and cognitive functions in mammals, emphasizing their involvement in memory formation and …
Published in Research and Reviews : Journal of Veterinary Science and Technology · Vol. 13, Issue 3, 2024 · pp. 21–25 Read article
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Comparative Study of Bioactive Phytochemicals from Hexane Extract of Two Amaranthaceae Leafy Vegetables by GC-MS Method
Abstract: Amaranthus tricolor Linn and Amaranthus viridis Linn, belonging to the Amaranthaceae family, are popularly consumed leafy vegetables in India and many other countries globally. The bioactive components of Hexane extract from these two plants have been analysed using gas chromatography-mass spectrometry (GC–MS) technique. According to analysis, both species contain a total of nineteen important chemicals. Of these, ten were found in A. tricolour L. and nine in A. viridis L. …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 7–17 Read article
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Thermoacoustic Properties of 1-Propanol-n-Hexane and 1-Propanol-Cyclohexane Binary Mixtures: A Comparative Study at 298.15 K
Abstract: This study reports the measurement of ultrasonic velocity (U), viscosity (η), and density (ρ) for the binary liquid mixtures 1-propanol–n-hexane and 1-propanol–cyclohexane at 298.15 K over the full composition range (mole fraction 0.1–0.9). From the experimentally measured data, several important thermodynamic and acoustic parameters, including isentropic compressibility (βₐ), acoustic impedance, intermolecular free length, free volume (Vf), and internal pressure (πᵢ), were systematically derived to assess the magnitude and nature of …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 17, Issue 1, 2026 · pp. 19–30 Read article
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Microvita as a Fermi-Boson Hybrid Quantum Excitation: A Statistical Pathway Toward Unified Physics, Chemistry, and Biological Organization
Abstract: This article reformulates Microvita as a hybrid quantum excitation that interpolates continuously between fermionic and bosonic statistical behavior. A generalized operator algebra, a dynamical statistical order parameter, and a Lorentz-covariant field equation are used to frame Microvita as an effective unification scheme rather than a mere philosophical construct. The formalism predicts renormalization-group flow between infrared fermionic and ultraviolet bosonic limits, while numerical profiles suggest vacuum-energy smoothing and topological-defect suppression in …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 17, Issue 1, 2026 · pp. 115–122 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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From Molecular Mechanics to Nanocomposites: Engineering Polytetrafluoroethylene (PTFE) for High-performance Coating Applications
Abstract: Polytetrafluoroethylene (PTFE) exhibits remarkable chemical inertness, hydrophobicity, antifriction, self-lubrication, and high-temperature resilience, making it an ideal polymer for various industrial applications, including coatings for medical implants, machinery parts, and corrosion-resistant structures. This study presents a comprehensive analysis of PTFE’s structural properties, focusing on helix reversals within its helical carbon-fluorine chains and their effects on mechanical behavior. The phase transitions of PTFE at temperatures from ambient to high (198°C and above) …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 2, 2024 · pp. 14–19 Read article
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In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity
Abstract: Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 38–55 Read article
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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Non-Enzymatic Glycation in Alzheimer’s and Parkinson’s Disease: A Molecular Approach to Pathology and Recent Advances
Abstract: Non-enzymatic glycation, a biochemical process by which reducing sugars spontaneously bind to proteins, leads to the formation of advanced glycation end-products (AGEs), which have emerged as critical contributors to the pathogenesis of several neurodegenerative diseases, particularly Alzheimer’s disease (AD) and Parkinson’s disease (PD). The accumulation of AGEs can significantly alter protein structure, stability, and function, triggering a cascade of detrimental effects, including increased oxidative stress, heightened neuroinflammation, and the promotion …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 36–41 Read article
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A Futuristics Pyrolysis Technique: Conversion of Waste Plastic Polybags Into Fuel
Abstract: Plastics are high molecular weight materials composed of repeating polymer units and can be classified based on factors like chemical composition, structure, stiffness, application types, and processing methods. A key environmental issue with plastics is their non-biodegradability, causing them to persist in the environment. Pre-consumer plastic waste includes manufacturing defects, rejected items, and excess materials produced during virgin plastic manufacturing. In India, around 15,342 tons of plastic waste are collected …
Published in International Journal of Advance in Molecular Engineering · Vol. 3, Issue 1, 2025 · pp. 1–13 Read article
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Sustainable Carbon Materials for Catalysis, Energy Conversion, and Environmental Remediation
Abstract: Among the most ancient and adaptable materials used by humans, carbon finds use in a wide range of industries, including electronics, energy production, medicine, water purification, air filtration, and catalysis. Among them, activated carbon's highly developed microporous structure, remarkably large specific surface area, and adjustable surface functions have drawn a great deal of attention from both science and industry. Activated carbon materials have been widely used as molecular sieves, adsorbents …
Published in Emerging Trends in Chemical Engineering · Vol. 13, Issue 2, 2026 · pp. 47–52 Read article
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Dissipative Particle Dynamics Simulation Study on the Evolution of Photoinitiated Free Radical Polymerization Crosslinked Networks
Abstract: Gradient polymer materials overcome the limitations of conventional homogeneous polymers by integrating multiple distinct functionalities within a single continuous structure. Although photoinitiated free-radical polymerization offers excellent spatial and temporal control, the underlying microscopic mechanisms governing network evolution under non-uniform light fields remain poorly understood. In this study, a mesoscale dissipative particle dynamics (DPD) model was successfully developed to couple free-radical polymerization kinetics—including initiation, propagation, crosslinking, and termination—with exponential light attenuation …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 142–158 Read article