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83 articles for “molecular interactions”
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Advanced Computational Models for Predicting Molecular Interactions
Abstract: Understanding molecular interactions is essential for a number of disciplines, including biochemistry, materials science, and medication development. Traditional experimental methods, while accurate, are often time-consuming and expensive. Advanced computational models have emerged as powerful tools to predict molecular interactions efficiently. In order to predict the behavior and interactions of molecules at the atomic and subatomic levels, this paper reviews the most recent developments in computational techniques, such as machine learning …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 8–13 Read article
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Tobacco and COVID-19: Molecular Interactions and Public Health Challenges – A Review
Abstract: Tobacco use exacerbates health risks, making it a significant concern during the COVID-19 pandemic. Smoking has been implicated in the upregulation of ACE2 receptors, critical for SARS- CoV-2 entry, and contributes to immune dysregulation and oxidative stress, worsening clinical outcomes. Methods: This review synthesizes evidence on the molecular mechanisms linking tobacco and COVID-19, assesses risk factors, such as smoking status and comorbidities, and explores public health challenges in managing the …
Published in International Journal of Virus Studies · Vol. 2, Issue 1, 2025 · pp. 1–6 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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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
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Comprehensive Review of Moebius Syndrome: Clinical Landscape, Etiology, and Therapeutic Challenges
Abstract: Moebius syndrome, a rare congenital neuromuscular disorder, presents with non-progressive facial weakness, limited eye abduction, and diverse manifestations affecting cranial nerves. This comprehensive review explores its clinical landscape, emphasizing the need for extensive investigations into its elusive etiology and genetic underpinnings. The estimated prevalence is 1 in 250,000 live births, with sporadic cases prevailing. Initial symptoms, evident from birth, encompass difficulties in sucking, and feeding, and absent facial expressiveness. Beyond …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 27–38 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries
Abstract: Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 23–38 Read article
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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
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Diet-Gene Interactions in Farm Animals: Molecular Dynamics, Gene Expressions, Signalling Pathways and Precision Nutrition for Sustainable Productivity
Abstract: Diet-gene interactions represent a central mechanism through which nutrition influences growth, health, and productivity in farm animals. Recent advances in molecular biology and genetics have revealed that nutrients act not only as metabolic substrates but also as signalling molecules capable of modulating gene expression, cellular pathways, and epigenetic regulation. This review synthesizes current knowledge on the molecular dynamics of nutrient utilization in farm animals, with emphasis on nutrigenomic responses, nutrient …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 4, Issue 1, 2026 Read article
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Exploring Molecular Spectroscopy: Insights into Chemical Structures and Interaction
Abstract: A key tool for understanding the dynamics, structure, and interactions of molecules is molecular spectroscopy. This abstract outlines the key principles and techniques employed in modern molecular spectroscopy, highlighting its significance in various scientific disciplines. The focus is on the principles of absorption, emission, and scattering of electromagnetic radiation by molecules, leading to valuable insights into molecular properties. The abstract begins by discussing the basic principles of molecular spectroscopy, emphasizing …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 1, Issue 1, 2023 · pp. 11–16 Read article
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Butrin Tackles Retinoblastoma – A Clinical Hypothesis †
Abstract: Breach of association of legumain protein activities to the corresponding cellular components results in over-expression of legumain, and constitutes a key biomarker for a variety of life-taxing sicknesses like cancer, Alzheimer’s/Parkinson’s and acute kidney injury. To suppress the functions of legumain, it is hypothesized that a water soluble and edible biomolecule, namely, butrin (7, 3’, 4’-trihydroxy flavanone-7, 3’-diglucoside) may have the therapeutic potential owing to its special ability to bind …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 26–30 Read article
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The Invisible Engineers: How Viruses Change Cells at the Molecular Level
Abstract: Viruses are frequently thought of as simple parasites, yet at the molecular level, they are quite good at engineering and may change the way the cells they infect work. The Invisible Engineers: How Viruses Rewire Cells at the Molecular Scale looks into how viruses get into host cells, mess up intracellular circuits, and exploit molecular resources to make copies of themselves. This article talks about how viral proteins and nucleic …
Published in International Journal of Virus Studies · Vol. 3, Issue 2, 2026 · pp. 1–6 Read article
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Exploring Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Targeting PTPN22 in Arthritis: Molecular Docking and Pharmacokinetic Evaluation of Artemisia vestita Compounds
Abstract: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by inflammation of the synovial membrane, commonly resulting in swelling, pain, stiffness, and overall fatigue. Protein tyrosine phosphatase non-receptor type 22 (PTPN22) has been identified as a risk factor linked to various autoimmune diseases, including RA. In the PTPN22 gene, two missense Single nucleotide polymorphisms (SNPs) are associated with autoimmune conditions. The R620W (C1858T, rs247660) variant in exon 14 has been …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 20–31 Read article
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In-Silico Screening of Phytochemicals for Identification of Alternative Therapy for Thyroid Cancer
Abstract: Thyroid cancer remains a significant health concern globally, necessitating the exploration of novel therapeutic alternatives to improve treatment outcomes. This study targets COT kinase (Cancer Osaka Thyroid Kinase), a protein implicated in the progression of thyroid cancer, using molecular docking methods with various phytochemicals to identify potential therapeutic compounds. PyRx and Discovery Studio were employed to evaluate the interactions and binding affinities of a diverse set of natural compounds with …
Published in International Journal of Toxins and Toxics · Vol. 2, Issue 2, 2025 · pp. 31–55 Read article
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In silico analysis of Abrus precatorius L. as a potential agonist of PPARγ : A novel approach to the treatment of diabetes
Abstract: Diabetes mellitus is a chronic disorder that is characterized by a lack of insulin secretion by the pancreas or a defect in insulin action, or both. If diabetes is not controlled, over time it can cause damage to blood vessels and nerves, leading to life-threatening complications such as, kidney damage, heart disease and vision impairment. It can also weaken the immune system, making patients more prone to infection. Although treatments …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking of Abroma augusta Phytocompounds Against Estrogen Receptor Alpha (Er-Α) for the Treatment of Menstrual Disorders
Abstract: Menstrual disorders, including dysmenorrhea (painful menstruation), amenorrhea (absence of menstruation), and irregular menstrual cycles, significantly impact women’s reproductive health and overall well-being. These conditions often arise from hormonal imbalances, inflammation, and uterine dysfunction, necessitating effective therapeutic interventions. Current treatments, such as hormonal therapies (oral contraceptives, progestin-only pills), NSAIDs, and surgical procedures (endometrial ablation, hysterectomy), provide relief but often target symptoms rather than addressing the underlying causes. Consequently, there is a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 1–12 Read article