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178 articles for “molecular methods”
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
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Regression Analysis of Topological Indices and Physicochemical Properties of Polymer-Based Anticancer Drugs
Abstract: The research analyzed the quantitative correlation between topological indices and the physicochemical properties of selected anticancer compounds using regression analysis. Various topological descriptors—such as the First Zagreb Index, Second Zagreb Index, and Forgotten Index were calculated and regressed against key molecular features, including polar surface area, melting point, and molar refractivity. The regression analysis revealed linear correlations between these topological indices and the properties of anticancer drugs, with particularly strong …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 255–267 Read article
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Analysis of Bioinformatics Software Applied in Computer-Aided Drug Design
Abstract: The integration of bioinformatic tools with computational methods has revolutionized the field of Computer-aided Drug Design (CADD), enabling researchers to expedite the discovery and optimization of new therapeutics. This review provides an in-depth analysis of the bioinformatic tools utilized in CADD, encompassing molecular docking, molecular dynamics simulation, virtual screening, homology modelling, and molecular visualization. We go over the tenets, approaches, and uses of these instruments, emphasizing their value in expediting …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 2, 2024 · pp. 1–10 Read article
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Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
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Analyzing The Mechanisms of Polymerization and The Related Kinetic Pathways Using Refined Analytical Methods.
Abstract: In numerous sectors, polymeric materials play a crucial role, yet effectiveness is largely determined by their molecular structure and the processing parameters utilized. This investigation presents an integrative approach aimed at delineating the connections between polymer structure, properties, and processing through sophisticated characterization methods. With the implementation of small angle X Ray Scattering (SAXS),NMR(Nuclear magnetic resonance( spectroscopy) FM(Atomic Force Microscopy) and rheological analysis, we analyze the complex interplay between molecular …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 86–94 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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Exploring Potential Phytochemicals for Myasthenia Gravis Treatment: A Molecular Docking and ADME Analysis Approach
Abstract: Objective: Muscle feebleness and exhaustion derived from a disruption in neuromuscular transference are hallmarks of the crippling autoimmune disease myasthenia gravis (MG). The drawbacks of the current MG therapy options are frequently partial efficacy and adverse effects. To investigate the potential of phytochemicals in MG control, in this work we integrated molecular docking with ADME (absorption, distribution, metabolism, and excretion) analysis using a computer method. We identified molecules exhibiting favorable …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 1–13 Read article
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In Situ Investigation of Hemidesmus indicus Phytocompound Extracts as a Therapeutic Target for Acute Myeloid Leukemia
Abstract: Objective: Acute myeloid leukemia (AML) is an apoptotic condition in the hematopoietic system induced by the differentiation and maturation of stem cells into erythrocytes, and leukemic cell proliferation is suppressed as the PI3K-Akt-mTOR pathway is pharmacologically targeted with certain inhibitors. As a result, in silico molecular docking of compounds against AML receptors, CTMP, was used in computational research on Hemidesmus indicus to uncover therapeutic phytochemicals for AML. Thus, this study …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 38–53 Read article
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In Silico Docking Analysis to Identify Therapeutic Benzoic Acid Derivatives for Acute Myeloid Leukaemia
Abstract: Background: The study is anchored to initiate subjugation against modern cancer therapy for Acute Myeloid Leukaemia (AML) which involves natural therapeutics as an alternative therapy that would degrade the prospect of adverse side effects along with anti-cancer properties. Objectives: Collate the various characteristics of Giltertinib with natural benzoic acid derivative phytochemicals for a disquisition regarding their similarities and differences in the context of providing adverse side effects. Methods: ADME toxicity …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 50–63 Read article
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In Silico Assessment of Demethoxycurcumin: Molecular Docking and Computational Insights into its various therapeutic Potential
Abstract: Natural compounds are increasingly explored for their therapeutic potential in medical research. Here, we focused on demethoxycurcumin (DMC), a polyphenolic bioactive compound extracted from Curcuma longa, commonly found in turmeric. DMC, with a chemical formula of C20H18O5 and a molecular weight of 340 g/mol, possesses two aromatic ring systems, each featuring a β-diketone moiety connected by a seven-carbon chain. This unique structure allows DMC to engage in tautomerism, which is …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 9–15 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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Isolation and Characterization of Natural Honey Yeast Strain : A Review
Abstract: Honey is a natural product rich in sugars, enzymes, and microorganisms, including yeasts, which play a key role in the fermentation processes that occur in honey. These yeasts are of interest due to their potential in biotechnology, fermentation, and health applications. This review discusses the methodologies used to isolate yeast strains from honey, their biochemical and molecular characterization, and their possible applications in industries such as food, pharmaceuticals, and biotechnology. …
Published in International Journal of Insects · Vol. 2, Issue 2, 2025 Read article
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Development of a Novel Therapeutic Approach Using RNA Interference for Targeting Viral Genes
Abstract: RNA interference (RNAi) is a ground breaking therapeutic strategy that holds immense promise for targeting viral genes in the treatment of viral infections. This approach leverages the natural gene-silencing mechanisms of RNAi to inhibit viral replication and expression at the molecular level, providing a precise and adaptable method to counteract viral pathogens, including influenza, HIV, and hepatitis viruses. Recent advancements in RNAi technology have enabled the development of highly specific …
Published in International Journal of Virus Studies · Vol. 1, Issue 2, 2024 · pp. 12–22 Read article
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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Clinical Medicine Done with Clinical Accuracy
Abstract: The advancement of clinical medicine has progressively underscored the significance of accuracy in diagnosis and therapy. This article examines the concept of "Clinical Medicine Administered with Clinical Precision," emphasising how innovations in diagnostics, data analytics, and personalised treatments are transforming the healthcare environment. Clinicians can provide therapy that is not only successful but also personalised to each patient's requirements by combining evidence-based practices with patient-specific factors including genetic profiles, comorbidities, …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 6–19 Read article
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Synthesis and Spectral Characterization of Complexes Tin(II) With 4-Nitrophenol
Abstract: Tin(II)4-nitrophenoxide complexes with the formulas SnCl(OC₆H₄NO₂-4) and Sn(OC₆H₄NO₂-4)₂ were prepared through the reaction of stannous chloride (SnCl₂) with 4-nitrophenol (HOC₆H₄NO₂-4) in 1:1 and 1:2 molar ratios, respectively. The reaction was performed in tetrahydrofuran (THF) with diethylamine serving as the base. The resulting compounds were characterized through elemental analysis, determination of molecular weight, molar conductance measurements, and spectroscopic methods including IR and ¹H NMR spectroscopy. Current investigations are directed toward assessing …
Published in International Journal of Advance in Molecular Engineering · Vol. 4, Issue 1, 2026 · pp. 22–26 Read article
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Impact of Hypoxia on Cardiopulmonary Adaptation in Canines: A Comprehensive Review
Abstract: Hypoxia triggers a series of cardiopulmonary responses that play an important role in oxygen delivery and the continuation of physiological activity in mammals. Canines are also a useful translational model of study to examine these adaptive responses because of their anatomical, physiological, and cardiopulmonary differences with humans. This review summarizes the experimental data of acute, subacute and chronic hypoxia in dogs with particular focus on the variations in cardiac functioning, …
Published in Research and Reviews : Journal of Veterinary Science and Technology · Vol. 15, Issue 1, 2026 · pp. 13–24 Read article
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Anti-hyperglycemia Effects of Plant Secondary Metabolites Towards PKA/CREB Pathway Activation in Diabesity
Abstract: Objective: Diabesity, the amalgamation of diabetes and obesity, presents a significant global health challenge. This research carefully examines how plant secondary metabolites influence glucose regulation in diabetes using the PKA/CREB pathway, paying particular attention to diabesity—the combination of diabetes and obesity. Understanding the complex ways in which these metabolites affect metabolic health will help to identify new treatment approaches for managing diabetes and its associated problems. By conducting a thorough …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 33–50 Read article
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Recent Developments in Structural Genomics: Uncovering Cellular Functions
Abstract: Structural genomics has become a groundbreaking field for understanding cellular functions by revealing the three-dimensional structures of proteins and other biomolecules. This field combines advanced methods like X-ray crystallography, nuclear magnetic resonance spectroscopy, cryo-electron microscopy, and computational modeling to explore the molecular structure and behavior of cellular components. Recent advances have significantly accelerated the pace of structure determination, bolstered by high-throughput methods and artificial intelligence tools like AlphaFold. These developments …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 30–35 Read article