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8 articles for “molecular dynamics simulation”
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A Review of Drug Design Techniques Assisted by Computers to Combat Diabetes
Abstract: Diabetes mellitus is a global health concern characterized by chronic hyperglycemia and associated complications. The creation of innovative medicines with enhanced efficacy and safety profiles continues to be a top focus, notwithstanding improvements in treatment. A useful method in drug development, computer-aided drug design (CADD) makes it easier to identify possible therapeutic candidates and optimise lead molecules. An extensive synopsis of CADD tactics used in the fight against diabetes is …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 1, 2025 · pp. 1–10 Read article
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Samelisant, an H3 Receptor Agonist as an Anti-Alzheimer Potential – A Pilot Study on Molecular Docking
Abstract: Neurodegenerative diseases have become more prevalent and about 55 million of the population are affected by dementia globally. One of the most important neurodegenerative diseases is Alzheimer’s disease which is known for its effect on memory and cognitive impairment. Alzheimer’s disease (AD) is an area of intense scientific investigation due to its high prevalence and the lack of a definitive cure. Amyloid precursor protein plays a central role in Alzheimer’s …
Published in International Journal of Brain Sciences · Vol. 3, Issue 1, 2026 · pp. 15–26 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
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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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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2025 · pp. 1–11 Read article
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Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 Read article
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Host-Pathogen Coevolution: Implications for Immune Evasion and Pathogen Fitness
Abstract: The interaction between hosts and pathogens represents a continuous evolutionary struggle, shaping both microbial virulence and host immunity. Pathogens employ diverse strategies to evade immune surveillance, ranging from antigenic variation and molecular mimicry to hijacking of host immune checkpoints. Simultaneously, hosts refine innate and adaptive immune mechanisms to counteract infection and limit damage. This reciprocal adaptation, known as host–pathogen coevolution, influences pathogen persistence, transmission, and fitness, while also sculpting immune …
Published in International Journal of Pathogens · Vol. 2, Issue 2, 2025 · pp. 6–10 Read article
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Host Invasion to Immune Evasion: Emerging Concepts in Pathogen Virulence Strategies
Abstract: The interaction between hosts and pathogens represents a continuous evolutionary struggle, shaping both microbial virulence and host immunity. Pathogens employ diverse strategies to evade immune surveillance, ranging from antigenic variation and molecular mimicry to hijacking of host immune checkpoints. Simultaneously, hosts refine innate and adaptive immune mechanisms to counteract infection and limit damage. This reciprocal adaptation, known as host–pathogen coevolution, influences pathogen persistence, transmission, and fitness, while also sculpting immune …
Published in International Journal of Pathogens · Vol. 3, Issue 1, 2026 Read article