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18 articles for “molecular dynamics”
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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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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 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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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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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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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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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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Genomic Characterization of Emerging Arboviruses in Rural India
Abstract: Arboviruses (arthropod-borne viruses) represent a rapidly evolving group of pathogens responsible for significant morbidity and mortality, particularly in tropical and subtropical regions. Rural India, characterized by dense vector populations, changing ecological patterns, and limited healthcare infrastructure, has become a hotspot for the emergence and re-emergence of arboviral diseases such as dengue, chikungunya, Japanese encephalitis, and more recently, Zika virus infections. Advances in genomic technologies, including next-generation sequencing (NGS), metagenomics, and …
Published in International Journal of Pathogens · Vol. 3, Issue 2, 2026 · pp. 1–8 Read article
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Host Invasion to Immune Evasion: Emerging Concepts in Pathogen Virulence Strategies
Abstract: Pathogens have evolved a wide repertoire of virulence strategies that allow them to invade host tissues, establish infection, and circumvent immune responses. From the initial steps of adhesion and colonization to complex molecular mimicry, antigenic variation, and immunomodulation, pathogens display remarkable adaptability. While traditional research has emphasized host cell entry and toxin production, emerging evidence highlights subtler and more dynamic strategies such as manipulation of host signaling pathways, subversion of …
Published in International Journal of Pathogens · Vol. 2, Issue 2, 2025 Read article
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A study on Bridging Chemical Transformation and Climate Feedbacks in the Earth System
Abstract: The atmosphere operates as a vast and complex chemical reactor, where minute-scale transformations exert profound influence on planetary-scale climate stability. This research investigates the multi-scale coupling between reactive tropospheric chemistry and large-scale climate feedbacks, challenging traditional modeling approaches that often divorce chemical kinetics from dynamic processes. By integrating high-resolution chemical transport models (CTMs) with comprehensive Earth System Models (ESMs), we map the flow of energy and matter from the molecular …
Published in International Journal of Climate Conditions · Vol. 2, Issue 2, 2025 · pp. 1–8 Read article
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Viral Chronicles: The Ever-Evolving Saga of COVID-19
Abstract: Coronaviruses, belonging to the family of RNA viruses, have recently captured global attention owing to their remarkable ability to infect a diverse array of species, ranging from animals to humans. These viral agents, recognized by their characteristic crown-like morphology when observed through electron microscopy, have a historical association with zoonotic diseases. Previous examples include Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and Middle East Respiratory Syndrome Coronavirus (MERS-CoV). The term "Corona" …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 16–25 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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Integrating Biotechnology, Physiology, and Agroecological Practices for Sustainable Crop Production and Protection
Abstract: Global agriculture is currently confronting a wide range of complex challenges, including a rapidly growing population, climate change, increasing pest and disease pressures, soil degradation, water scarcity, and the urgent need for sustainable intensification of crop production. Addressing these issues requires integrated strategies that combine crop improvement (through modern breeding and biotechnology), precision agronomic practices related to soil, irrigation, and nutrition, as well as advancements in plant physiology, molecular biology, …
Published in International Journal of Trends in Horticulture · Vol. 2, Issue 2, 2025 · pp. 1–6 Read article
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Biological Membranes: Structure, Function, and Their Roles in Disease Pathophysiology
Abstract: Biological membranes are important structures that control cellular work, signal transmission, transport, and communication. Dysfunction of membranes has been considered in the development of many diseases, such as cancer, neurodegenerative diseases, and infections, with the distortion of lipid composition, protein activity, and cellular connections involved in the pathogenesis of the disease. The damage on membrane can be caused by oxidative stress, genetic mutation, and environmental influence to disrupt cellular homeostasis. …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 38–46 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
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Quorum Sensing and Biofilm Dynamics in Pathogens: An Evolving Frontier in Infectious Disease
Abstract: Bacterial and fungal pathogens rarely act as solitary invaders. Instead, they engage in sophisticated chemical communication known as quorum sensing (QS) to coordinate population-wide behaviours and construct structured, multicellular biofilm communities. These biofilms, composed of extracellular polymeric substances, not only facilitate microbial persistence on biotic and abiotic surfaces but also confer remarkable protection against host immune defenses and antimicrobial therapies. QS systems act as central regulators of biofilm dynamics, orchestrating …
Published in International Journal of Pathogens · Vol. 3, Issue 1, 2026 · pp. 18–23 Read article
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A Decade of Viral Evolution (2015–2025): Emergence, Mutations, and Implications for Global Health
Abstract: Over the past decade (2015-2025), viral evolution has profoundly reshaped the global health landscape, challenging healthcare systems, diagnostic tools, therapeutic strategies, and vaccine efficacy. This review comprehensively analyzes the evolutionary trajectories of major human and zoonotic viruses, with a focus on pandemic-prone, drug-resistant, and emerging pathogens. Viral evolution is driven by diverse molecular mechanisms including high mutation rates, recombination, reassortment, host immune pressure, and antiviral interventions, leading to genetic diversification, …
Published in International Journal of Vaccines · Vol. 2, Issue 2, 2025 · pp. 31–40 Read article