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82 articles for “molecular structures”
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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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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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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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Molecular Surveillance of Spring Viraemia of Carp Virus (SVCV) and Koi Herpesvirus (KHV) Across Major Aquaculture Zones of Telangana, India
Abstract: Viral diseases represent a persistent threat to cyprinid aquaculture; however, region-specific surveillance data from tropical production systems remain limited. To address this gap, a comprehensive statewide active surveillance programme was undertaken across Telangana, India, from 2019 to 2022 to investigate the occurrence of two priority transboundary pathogens, Spring Viraemia of Carp Virus (SVCV) and Koi Herpesvirus (KHV). A total of 414 fish specimens were systematically collected from five surveillance sectors …
Published in International Journal of Virus Studies · Vol. 3, Issue 2, 2026 Read article
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STRUCTURAL–EPIGENOMIC ATLAS: CNV/SV- DRIVEN PROGNOSTIC REFINEMENT ACROSS CANCERS
Abstract: Structural genomic alterations, including copy number variations (CNVs) and structural variants (SVs), play a central role in cancer initiation and progression. These alterations extend beyond gene dosage effects and interact dynamically with epigenomic mechanisms such as DNA methylation, histone modifications, and three-dimensional chromatin organization. Recent pan-cancer studies have demonstrated that CNV burden and SV signatures reflect key oncogenic processes including chromothripsis, homologous recombination deficiency, enhancer hijacking, and extrachromosomal DNA (ecDNA) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 4, Issue 1, 2026 Read article
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Molecular Docking of Arjuna Tree Phytocompounds for Ischemic Heart Disease
Abstract: Heart disease is a serious condition that can be caused by several lifestyle changes and sometimes genetic problems. The primary protein component of apolipoprotein is the LDL receptor, which indicates that a reduction in LDL levels can reduce the risk of ischemic heart disease. Apolipoprotein levels are associated with increased levels of ischemic heart disease. Using ADMET analysis, drug likelihood prediction, and molecular docking, this work attempted to find natural …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 42–52 Read article
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Repurposing Approved Immunomodulatory Drugs for Target Proteins in the Pancreas of European eel: A Molecular Docking Approach
Abstract: Leishmaniasis is a disease caused by tiny parasites called Leishmania, which spread to humans through the bite of an infected female sand fly. The disease manifests in three different forms, and the protein calcitonin promotes the disease’s spread. By reducing blood calcium levels, inhibiting osteoclast activity, increasing calcium excretion, and possibly playing a role in neurotransmitter modulation, calcitonin, a hormone released by vertebrates, promotes the progression of pathogenesis and lessens …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 12–19 Read article
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Exploring the Dynamics of Eye Fluid: Lymphatics, Aqueous Humor, and Intraocular Pressure
Abstract: Lymphatic vessels are essential for regulating interstitial fluid balance, facilitating immune cell transport, supporting lipid absorption, and playing significant roles in tumor development and metastasis. Recent findings have expanded their recognized functions, particularly in pathological contexts. One notable discovery is the involvement of lymphatics in draining aqueous humor from the eye, a process closely linked to the regulation of intraocular pressure (IOP) and its implications for glaucoma progression. This review …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 2, 2025 · pp. 31–44 Read article
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Targeting Homogentisate Dioxygenase Dysfunction in Alkaptonuria: Investigating Curcuma longa’s Therapeutic Potential
Abstract: Objectives: Alkaptonuria is known to have a faulty gene HGO in the metabolic process. In the present research work, the focus is towards investigating the therapeutic capabilities of the Curcuma longa upon the faulty Homogentisate dioxygenase gene using ligand-protein binding, which would assist in the corrective tyrosine metabolism. Methods: This study is based on the computational approach using different phytochemicals for evaluation of the potency against the abnormal Homogentisate dioxygenase …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 1–11 Read article
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Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis
Abstract: The Ebola virus is a fatal disease that transmits from wild animals to humans. Infected individuals' body fluids such as spit, blood, perspiration, faeces, blood, saliva, breast milk, sperm, or fomites can transmit Ebola. Adhesion to cell membranes and penetration into the host organism are essential aspects in viral growth. The presence of VP24, as well as nucleoproteins and structural proteins, is necessary for nucleocapsid formation and integration. The inhibition …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 62–78 Read article
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In Silico Docking Analysis to Identify Therapeutic Benzoic Acid Derivatives for Acute Myeloid Leukaemia
Abstract: Background: The study is anchored to initiate subjugation against modern cancer therapy for Acute Myeloid Leukaemia (AML) which involves natural therapeutics as an alternative therapy that would degrade the prospect of adverse side effects along with anti-cancer properties. Objectives: Collate the various characteristics of Giltertinib with natural benzoic acid derivative phytochemicals for a disquisition regarding their similarities and differences in the context of providing adverse side effects. Methods: ADME toxicity …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 50–63 Read article
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Butrin Tackles Retinoblastoma – A Clinical Hypothesis †
Abstract: Breach of association of legumain protein activities to the corresponding cellular components results in over-expression of legumain, and constitutes a key biomarker for a variety of life-taxing sicknesses like cancer, Alzheimer’s/Parkinson’s and acute kidney injury. To suppress the functions of legumain, it is hypothesized that a water soluble and edible biomolecule, namely, butrin (7, 3’, 4’-trihydroxy flavanone-7, 3’-diglucoside) may have the therapeutic potential owing to its special ability to bind …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 26–30 Read article
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Defensive Mechanisms and Key Strategies with Its Specified Role in Mulberry Silkworm (Bombyx mori L.)
Abstract: Silkworms (Bombyx mori L.) possess a variety of defense mechanisms that play a vital role in protecting them against microbial infections and environmental stressors. These defense systems are primarily innate, relying on cellular and humoral responses. Cellular defenses include hemocytes which are responsible for processes like phagocytosis, encapsulation, and nodule formation. Humoral responses involve the production of antimicrobial peptides (AMP’s), such as cecropins, moricins, and lysozymes, which target invading pathogens. …
Published in International Journal of Insects · Vol. 1, Issue 2, 2024 · pp. 10–14 Read article
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Analytical Study on DNA-based Modern Cryptographic Techniques
Abstract: Today, as the amount of information being stored and shared continues to grow rapidly, ensuring the security of that information has become more important than ever.To ensure information security, a variety of techniques are employed, including traditional cryptographic methods such as substitution and transposition techniques, hashing functions, and encryption algorithms like DES, RSA, AES, IDEA, and ECC. DNA cryptography is also new emerging technique for providing security to data and …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 7–15 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