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532 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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Using Multitarget Molecular Docking to Examine the Antiviral Potential of Clerodendrum Phlomidis against Measles
Abstract: Objective: Measles, a viral disease caused by a member of the Paramyxoviridae virus family, is highly contagious and characterized by a respiratory illness and a maculopapular rash on the skin. Children are the main victims of the illness. In the context of drug development, this study investigates the efficacy of phytocompounds derived from Clerodendrum phlomidis against the target protein of the measles virus. Methods: The 7SKS protein was retrieved from …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 32–42 Read article
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The Role of Natural Products in Antiviral Drug Discovery: Insights into Mechanisms and Therapeutic Potential
Abstract: Drug discovery has always relied heavily on natural sources, especially when it comes to creating antiviral medications. This review explores the therapeutic potential of various natural products, including plant extracts, marine compounds, and microbial metabolites, in the fight against viral infections. We examine the mechanisms of action by which these natural compounds exert their antiviral effects, including direct inhibition of viral replication, modulation of host immune responses, and interference with …
Published in International Journal of Virus Studies · Vol. 1, Issue 2, 2024 · pp. 36–47 Read article
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Karma Yoga as a Coping Mechanism for Anxiety
Abstract: This Research article aims to investigate the effectiveness of Karma Yoga as a coping mechanism for anxiety. Karma yoga, an ancient spiritual practice originating from the teachings of the Bhagavad Gita, promotes service and selfless action devoid of expectations and fear of its result. In the Bhagavad Gita, Lord Krishna advises individuals to perform their duties without fear of its result. “Any action which is performed by a living entity …
Published in International Journal of Behavioral Sciences · Vol. 2, Issue 1, 2025 · pp. 22–27 Read article
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Optical properties of Carbon quantum dots for AI enhanced flexible bioelectronics and nanomedicine
Abstract: Carbon nanodots are the emerging nanomaterials of 20 th century. Carbon nanodots is the family of carbon based material with distinguished bio-physical properties. In this paper, the optical properties of carbon nanodots are presented. One of the developments Nanoscale physics and nanotechnology is the ability of converting optical signals into meaning full information. This innovation is accelerated and improved by incorporating nanoscale materials including carbon quantum dot, carbon nanotube, and …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 1, 2025 · pp. 19–30 Read article
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Mechanisms of Crystal Growth: From Spiral Steps to Surface Adhesion
Abstract: Crystal growth is a complex interplay between thermodynamic stability and kinetic processes, influenced heavily by the conditions under which crystallization occurs—particularly the degree of supersaturation. This abstract outline three principal regimes of solution-grown crystal growth: defect-driven, two-dimensional, and adhesive growth. At low supersaturation, growth is facilitated at surface defects, such as screw dislocations, where energy barriers to attachment are minimized. This results in the formation of spiraling steps that propagate …
Published in International Journal of Crystalline Materials · Vol. 2, Issue 1, 2025 · pp. 46–31 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Evaluation of Cedrus deodara Secondary Metabolites as a Potent Anti-ovarian Cancer Agent
Abstract: Objective: According to the statistics for the year 2022 it was seen that cancer total cases is 14,61,427. After breast cancer, ovarian cancer is the second most frequent cancer among women. The estrogen receptor (PDB ID: 1X7E), progesterone receptor (PDB ID: 1A28), and Phosphoinositide 3-kinases (PDB ID: 4FJY) can be considered as target protein for ovarian cancer. The plant Cedrus deodara and its phytochemicals were chosen in this study to …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 77–93 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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Effect of WEDM Machining Parameter on the MMC: A Review
Abstract: Recent area of manufacturing is highly focus on good accuracy and a complex shapes are mechanized by the advanced machining operation. The wire electrical discharge machining (WEDM) have the ability to produce the complex shapes with having high accuracy. The WEDM is non-contact type machining operation and is used for metal materials as well as Metal Matrix Composites (MMCs), ceramics composites those have many application in vast areas such as …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 1, Issue 1, 2023 · pp. 1–7 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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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 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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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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Assessment of Matrix Cracking and Fiber Breakage in Hybrid Composite Materials.
Abstract: Hybrid composite materials, combining two or more distinct fiber or matrix constituents, have emerged as advanced structural solutions for aerospace, automotive, marine, and civil engineering applications. However, their complex microstructure makes them susceptible to multiple interacting damage mechanisms, particularly matrix cracking and fiber breakage. This study provides a comprehensive assessment of these damage modes, emphasizing their initiation, evolution, and combined effects on the mechanical integrity of hybrid composites. Matrix cracking …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 2, 2025 · pp. 1–5 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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A Review of Literature on Breast Cancer: Molecular Insights, Clinical Approaches, and Future Perspectives
Abstract: Breast cancer is the leading cause of morbidity and mortality in women globally. Although both men and women can get the condition, women are more likely to get it, and its prevalence has been rising globally in recent years. The epidemiology, risk factors, pathophysiology, diagnosis, treatment options, and survival rates of breast cancer are all examined in this review of recent research. Breast cancer can show up as a lump …
Published in International Journal of Oncological Nursing and Practices · Vol. 3, Issue 2, 2025 · pp. 15–20 Read article
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Nutrient-Mediated Activation of Cellular Signaling Pathways: Mechanistic Insights into Attenuation of Toxin Induced Inflammation in Food Animals
Abstract: Dietary and environmental toxins remain a persistent challenge in food animal production, where subclinical and clinical inflammation compromises health, productivity, and food safety. Toxin induced inflammation is driven by oxidative stress, mitochondrial dysfunction, and dysregulated immune signaling, resulting in impaired metabolic efficiency and increased disease susceptibility. Recent advances in nutritional science have revealed that nutrients act not only as substrates for growth but also as signaling molecules capable of modulating …
Published in International Journal of Toxins and Toxics · Vol. 3, Issue 1, 2026 · pp. 1–12 Read article
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A Molecular Docking Study: Targetting HIV-1 Integrase Protein Against Selected Phytocompounds from Calophyllum Lanigerum
Abstract: Objectives: The most common form of HIV that causes AIDS is HIV-1. The World Health Organization has estimated roughly 75 million plus HIV-1 infections till date and roughly 40 million deaths (as of 2021). Thus, this study was done to identify natural compounds from Calophyllum lanigerum, a medicinal plant largely endemic to South-East Asia, to inhibit the spread of this disease. It did so by using molecular docking methods, Lipinski …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 43–55 Read article
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Design and Creation of Four-wheel Non- interaction Navigation Machinery
Abstract: Here we are trying to improve the steering mechanism, by rotating all 4-wheels to reduce the radius of rotation. This is a Mechatronics based project where different sensors and actuators has to employed. Electronic controller unit is going to be act as the vital element of this project through which the complete steering system has to be controlled. This electronic controller receives analog signal from the user and convert it …
Published in International Journal of Machine Systems and Manufacturing Technology · Vol. 1, Issue 1, 2023 · pp. 35–44 Read article
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Modeling of the Mechanism of Generating Processes of Water Electrolysis and Photosynthesis with Solar Energy Used for Productions of Gas Oxygen and Hydrogen, of Concentrate of the High-calorie Microalgae Chlorella, and for Industrial Wastewater Treatment
Abstract: The use of solar energy for generation of the process of water electrolysis, permitting the oxygen and hydrogen gases production, concentration of the high-calorie fast productive Chlorella microalgae, and industrial wastewater treatment is the most promising direction today. This is explained by the complete absence of electrical energy consumption for the implementation of these industrial technological projects. No less interesting is the process of photosynthesis of phytoplankton cells, which also …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 1, 2023 · pp. 7–21 Read article