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39 articles for “Molecular distribution”
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Multi-Target Molecular Docking of Anantmul (Hemidesmus indicus) Compounds for Tay-Sachs Disease Treatment
Abstract: This research aimed to study the effects of the plant Anantmul (Hemidesmus indicus) in the treatment of Tay-Sachs disease using molecular docking studies. Tay-Sachs disease is a neurodegenerative autosomal recessive disorder caused due to accumulation of the molecule GM2 ganglioside which is caused due to lack of enzyme Beta Hexosaminidase which breaks down GM2 Ganglioside. Anantmul (Hemidesmus indicus) is a an ayurvedic plant used in the Indian subcontinent that has …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 61–69 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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Exploration of Diverse Epoxy-Based Surface Coating Methods for Enhancing Anticorrosion Characteristics
Abstract: Epoxy-based polymers, commonly referred to as polyepoxides, constitute one of the most versatile and widely adopted categories of polymeric materials due to their exceptional structural, mechanical, and chemical characteristics. Their unique macromolecular framework enables strong interfacial bonding, high mechanical stability, and superior resistance to environmental and chemical degradation, positioning them as advanced alternatives to many traditional organic corrosion inhibitors that often fail under prolonged exposure to aggressive conditions When polyepoxides …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 167–177 Read article
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Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies
Abstract: Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 54–62 Read article
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Screening Phytocompounds of Tinospora cordifolia to Find Potential Drug Targets for Cystic Fibrosis
Abstract: This study aimed to evaluate the therapeutic potential of phytocompounds derived from Tinospora cordifolia in treating cystic fibrosis (CF), a genetic disorder caused by mutations in the CFTR gene that lead to severe respiratory and digestive complications. Phytocompounds were retrieved from the IMPPAT database and subjected to molecular docking simulations using PyRx to assess their binding affinity to the CFTR protein. The top-scoring compounds – sterol, magnoflorine, tembetarine, kaempferol, and …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 3, Issue 1, 2025 · pp. 16–24 Read article
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Crystal Defects and Their Characterization in Modern Materials Science
Abstract: The physical and chemical properties of crystalline solids are fundamentally dictated by deviations from structural perfection, known as crystal defects. From the point-scale vacancies that drive diffusion to the planar boundaries that determine mechanical strength, defects serve as the primary "tuning knobs" in material design. This review provides a comprehensive examination of point, line, and planar defects, exploring their formation energetics and their role in plastic deformation via crystallographic slip. …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 15–19 Read article
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Composite Gel-Fibers and Solid-State-Processed Tapes Based on Disentangled Ultra-High Molecular Weight Polyethylene and Electrically Conductive Carbon Black: a Comparative Study
Abstract: In this study, oriented nanocomposite gel-spun fibers and solid-state-processed tapes were manufactured and analyzed. The fibers and tapes were produced using a specific type of nascent disentangled ultra-high molecular weight polyethylene (UHMWPE) reactor powder. As the filler, commercially available electrically conductive carbon black (CB) was used. The ultra-high filler content values up to 75 wt.% were achieved for the UHMWPE/CB gel-spun fibers, while the degree of filling was limited (up …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 151–165 Read article
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
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Exploring the Potential of Allium sativum Phytocompounds as B-Cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study
Abstract: Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cell malignancy that could be treated with plant-based drugs, thus alleviating the off-target effects caused by conventional chemotherapy. Since ancient days, Allium sativum has been an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A. sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 53–80 Read article
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Application of Drug Delivery using Nano- technology to Cure Mental Disorders (Schizophrenia)
Abstract: Nanotechnology involves the manipulation of the count at an atomic scale to create novel systems, materials, and devices. This groundbreaking era holds substantial potential for scientific development across various domain names, which includes manufacturing, patron items, electricity, substances, and remedies. In current times, the sphere of prescribed drugs has witnessed a brilliant surge in the usage of nanotechnology for the improvement of revolutionary medications. Schizophrenia, a neuropsychiatric disorder affecting the …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 14, Issue 1, 2024 · pp. 51–65 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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Gold Nanoparticle Size, Biodistribution, and Toxicity: Insights from DualEnergy CT
Abstract: Dual-energy and spectral computed tomography (CT) have emerged as powerful platforms for noninvasive, quantitative mapping of nanoparticle biodistribution in vivo. By exploiting the energy-dependent attenuation profiles of high-atomic-number (high-Z) materials, these systems enable material decomposition and element-specific imaging, thereby distinguishing nanoparticle signals from those of soft tissues and conventional iodinated contrast agents. Photon-counting spectral CT further enhances this capability by binning individual photons into multiple energy channels, improving spatial resolution, …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 2, 2025 Read article
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Molecular Characterization of Circulating Rota Viral Strain causing infantile diarrhoea in Tripura, North East India
Abstract: Introduction: North Eastern India is geographically distinct from rest of India and the trend of Rota viral diarrhoea among children below 5 years of age group is not well studied yet. The Government of India introduced the oral rotavirus vaccine (ROTAVAC) in 2016 as part of the Universal Immunization Programme in different parts of India. Objective: (1). To determine the proportion of circulating Rotavirus strains causing acute viral gastroenteritis (AGE) …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 11, Issue 3, 2021 · pp. 6–13 Read article
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Extended Spectrum Beta-Lactamase Production By Acinetobacter baumannii Isolated From Hospital Environment
Abstract: Extended spectrum β-lactamases production was determined by Double Disc synergy test for twenty one bacterial isolates of Acinetobacter bumannii isolated from the hospital environment. This study investigates the prevalence, genetic mechanisms, and clinical implications of ESBL production by A. baumannii. We employed molecular techniques to identify and characterize ESBL genes in clinical isolates, alongside evaluating their susceptibility profiles against a range of antibiotics. These resistant strains were notably associated with …
Published in International Journal of Antibiotics · Vol. 2, Issue 1, 2025 · pp. 71–78 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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Revolutionizing Artificial Organs: Next-Generation Membrane Technologies for Precision Medicine and Global Health
Abstract: Membrane technology has emerged as a cornerstone in the advancement of artificial organ systems, offering critical functionalities in selective molecular filtration, tissue scaffolding, and controlled therapeutic delivery. Recent innovations have propelled the field beyond traditional polymeric membranes to include nanostructured, biomimetic, and stimuli-responsive materials, significantly enhancing biocompatibility, selectivity, and durability. The integration of smart technologies, such as AI-driven membrane design, bioelectronic sensors, and personalized fabrication via 3D printing, is ushering …
Published in International Journal of Membranes · Vol. 2, Issue 2, 2025 · pp. 29–39 Read article