Search
95 articles for “molecular modelling”
-
An Insilico Study of Isobutrin and Phosphorylase Kinase - A Ray of Hope for Psoriasis Patients – Clinical Hypothesis
Abstract: Psoriasis is a chronic, hyper-proliferative and inflammatory skin disease. Increased levels of the calmodulin-containing enzyme, namely, phosphorylase kinase (PhK), were observed in the human epidermis of the active psoriasis cases. Thus PhK is a potential biomarker for the diagnosis and progression of the skin disease, namely, psoriasis. The search for the potential molecules that could supress the over expression of PhK is underway and any break-through in this direction leads …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 1–8 Read article
-
Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 Read article
-
Toxicological Profiling and Safety Assessment of NASAT 2.0: A Conceptual Framework for Adaptive Nanoparticle Therapy in Rabies
Abstract: Rabies, caused by the highly neurotropic Rabies lyssavirus, remains one of the most enigmatic and universally lethal infectious diseases known to modern medicine. Once clinical symptoms manifest following successful neuroinvasion, the fatality rate approaches absolute certainty (approximately 99.9%), a staggering statistic that has remained largely unchallenged despite massive, concurrent advances in modern virology, critical care medicine, and cellular immunology. Current late-stage therapeutic protocols, most notably the widely debated Milwaukee Protocol, …
Published in Research and Reviews: A Journal of Toxicology · Vol. 16, Issue 2, 2026 · pp. 1–19 Read article
-
Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
-
Overview of Ionic Polarization: A Model Based Novel Approach
Abstract: This study presents a comprehensive analysis of ionic polarization through a novel model-based approach that integrates theoretical, computational, and experimental methodologies. Ionic polarization, which significantly influences the dielectric properties of materials, is examined through the lens of the Clausius-Mossotti equation and the Debye relaxation model, providing a theoretical framework for understanding the relationship between ionic displacement and dielectric behavior. To explore ionic displacement and polarization at the atomic level, advanced …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 18–25 Read article
-
Generative AI-Based Inverse Design of Sustainable Biodegradable Polymers with Target Mechanical and Thermal Properties
Abstract: The escalating global plastic pollution crisis has intensified the urgent need for sustainable biodegradable polymer alternatives that can match or exceed the performance of conventional petroleum-based plastics while minimizing environmental impact. However, traditional polymer discovery approaches are severely constrained by high experimental costs, protracted development cycles spanning years, and fundamental inability to simultaneously optimize multiple conflicting material properties such as mechanical strength, thermal stability, and degradation kinetics. This study presents …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
-
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
-
Integrated, Geospatial Risk Assessment of Air, Water, and Soil Pollution Impacts on Agricultural Sustainability using Advanced Digital Technologies
Abstract: The systemic threat posed by the convergence of air, water, and soil contaminants represents a critical challenge to global agricultural resilience and food security. Traditional, site-specific pollutant monitoring methods are insufficient for capturing the dynamic, diffuse, and often nonlinear nature of environmental risk pathways that permeate agrarian landscapes. This study presents a robust framework for comprehensive risk assessment utilizing a synergistic suite of modern tools designed for spatial, temporal, and …
Published in International Journal of Environmental Noise and Pollution Control · Vol. 3, Issue 2, 2025 · pp. 28–37 Read article
-
In Silico Identification of Therapeutic Agents for Dengue Virus by Molecular Docking
Abstract: The dengue virus causes serious health issues and a loss of quality of life. Dengue poses a yearly threat to half of the world’s population. The drugs that are based on allopathy are expensive and also exhibit toxic effects on tissues and biological activities. It is also generally accepted that most pharmacologically active drugs, including those derived from medicinal plants, are isolated from natural sources. The present study is directed …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 2, 2026 · pp. 01–14 Read article
-
Artificial Intelligence in Drug Repurposing: A Short Impact Assessment
Abstract: Artificial intelligence (AI) in pharmaceutical repurposing has become a game-changing tool that opens new avenues for the application of new drugs that have already been approved. Traditional drug discovery is a lengthy and expensive process, whereas AI can rapidly analyze vast datasets of biological, chemical, and clinical information to predict drug-disease interactions. AI-driven techniques, such as machine learning, natural language processing, and deep learning, enable the identification of potential repurposing …
Published in Trends in Drug Delivery · Vol. 11, Issue 3, 2024 · pp. 42–45 Read article
-
Zebrafish in Drug Research: Decoding Biological Mechanisms and Finding Novel Therapeutic Targets
Abstract: The zebrafish, scientifically known as Danio rerio, is a powerful model organism in biological research because of its favorable traits, which include rapid development, genetic tractability, and transparent embryos. Zebrafish were first identified for their use in studies of vertebrate development, but they have since spread to a variety of disciplines, such as pharmacology, clinical research as a disease model, and most notably, drug development. Zebrafish have emerged as a …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 3, 2025 · pp. 1–8 Read article
-
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
-
The Characteristics of Square-Well Fluid Transport Coefficients
Abstract: The transport coefficients of the hard-sphere system were first computed by Alder, providing foundational insight into the microscopic origins of viscosity, diffusion, and thermal conductivity in simple fluids. Building on this framework, Evans derived a generalized Langevin equation to describe the time evolution of dynamical variables, incorporating memory effects and non-Markovian behavior in molecular motion. These theoretical developments established a bridge between microscopic interactions and macroscopic transport properties. When an …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 33–44 Read article
-
Light-Matter Interactions in Molecular Photochemistry
Abstract: Molecular photochemistry explores the ways of molecules interaction with light, absorb photons, and excited‐state processes, and ultimately conversion of photon energy into chemical change. Core concepts of this innovative and relevant field are matter interaction like electronic, vibrational, and rotational transitions; non‐adiabatic couplings; energy & electron transfer; and light–matter coupling in weak and strong regimes. This article briefly surveys the multiplicity of these interactions, from the fundamentals of photon absorption …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 33–42 Read article
-
Comprehensive Review of Adenoid Cystic Carcinoma: Pathogenesis, Diagnosis, and Emerging Therapeutic Approaches
Abstract: Adenoid cystic carcinoma (ACC)is an infrequent neoplasm, highly malignant, that develops mainly in the salivary glands with the potential to exist in any secretory glandular sites, including the lacrimal glands, breast, and respiratory tract. ACC usually has a benign initial course, but conversely, it is notoriously aggressive in behavior with high incidence of perineural invasion, local recurrence, and distant metastasis, mostly to the lungs. The tumor’s molecular features are characterized …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 14, Issue 3, 2025 · pp. 1–17 Read article
-
Comparative Proteomics: From Cell Lines to Clinical Samples
Abstract: Comparative proteomics is a powerful tool for understanding the molecular differences between various biological samples. It entails identifying and measuring proteins in complex biological samples to assess their abundance, modifications, and interactions under various conditions. This approach plays a crucial role in advancing biomedical research, especially in disease understanding, biomarker discovery, and therapeutic development. While cell lines are widely used for proteomic studies due to their controlled environments and reproducibility, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 30–34 Read article
-
Synergistic Integration of MEMS and Spintronics for Precision Data Analytics in Cheminformatics
Abstract: The transformational potential of merging spintronics and Micro-Electromechanical Systems (MEMS) technologies in cheminformatics is investigated in this work. Recent advancements in MEMS, particularly through the use of microbeam sensors and accelerometers, enhance the precision of data collection and processing, especially in biomedical applications such as drug delivery systems and chemical sensing. The synchronization of oscillations in MEMS devices leads to improved reliability and data accuracy, enabling the development of sophisticated …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 20–26 Read article
-
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
-
Generative AI for Designing Sustainable Polymer Composites for Renewable Energy Applications
Abstract: Sustainable polymer composites are increasingly required for renewable energy devices, yet conventional trial-and-error formulation cannot efficiently balance performance, processability, recyclability, and environmental constraints. This study proposes a generative artificial intelligence framework for designing polymer composites for photovoltaic encapsulation, dielectric energy storage, polymer electrolytes, and thermal-management systems. Public polymer-property and composite datasets were curated from open databases and published supplementary records. Chemical descriptors, molecular fingerprints, polymer embeddings, processing variables, and sustainability …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
-
Protective Effects of Phyllanthus amarus and Sida acuta Extracts Against DoxorubicinInduced Toxicity in Chick Embryo Models
Abstract: Chemotherapy remains a cornerstone of cancer treatment, yet severe side effects, including cardiotoxicity often limit its clinical application. Doxorubicin, a widely used anticancer drug, is particularly associated with dose-dependent toxicities that impact the heart, liver, and kidneys. In search of complementary approaches to mitigate these adverse effects, this study evaluates the protective potential of hydro-alcoholic extracts from Phyllanthus amarus and Sida acuta, two medicinal plants with known antioxidant and anti-inflammatory …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 2, 2025 Read article