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178 articles for “molecular methods”
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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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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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Recent Innovations in Semiconductor Materials for Smart Electronic Devices
Abstract: Recent advancements in semiconductor materials have significantly transformed the design, performance, and functionality of smart electronic devices such as smartphones, wearable systems, IoT devices, autonomous systems, and biomedical electronics. With the continuous demand for higher processing speed, lower power consumption, improved thermal stability, and extreme miniaturization, traditional silicon-based semiconductor technology is facing major limitations. As device dimensions shrink to the nanometer scale, challenges such as leakage current, heat dissipation, and …
Published in Journal of Semiconductor Devices and Circuits · Vol. 13, Issue 2, 2026 Read article
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Extrapolations of Periwinkle Secondary Metabolites as Multitarget Inhibitor of Breast Cancer Proteins
Abstract: Objective: Breast cancer is considered one of the most common and dangerous forms of cancer. It is a significant public health issue on a global scale. The study estimates that 10.0 million people will die from cancer this year, and 19.3 million people will develop the disease overall (BC). In this computation approach, nowadays emphasizes new drug discovery, the target protein epidermal growth factor receptor (EGFR) (5UGB), estrogen receptor (ER) …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 36–49 Read article
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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
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Comprehensive Overview of Analytical Chemistry: Principles, Techniques, and Method Validation
Abstract: Analytical chemistry constitutes a vital discipline within the realm of scientific inquiry, facilitating the identification and measurement of components present in diverse substances and mixtures. This paper delineates the principles, methodologies, and applications of analytical chemistry, focusing on spectroscopy and chromatography techniques. Spectroscopy, including UV-Visible spectroscopy, elucidates molecular properties by analysing the absorption of electromagnetic radiation, while chromatography enables the separation of compound mixtures based on differential affinities to stationary …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 1, 2024 · pp. 14–21 Read article
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Recent Advances & Prospects of Transferosomes for Transdermal Delivery: Trends in Drug Delivery
Abstract: There have been several non-invasive administrations that have emerged recently to replace conventional needle injections. With its minimal rejection rate, remarkable ease of administration, and remarkable patient comfort and perseverance, the transdermal drug delivery system (TDDS) is the most attractive of them all. The skincare industry, which includes cosmetics, may also find use for TDDS in addition to the pharmaceutical industry. As this strategy mainly entails local drug administration, it …
Published in Trends in Drug Delivery · Vol. 11, Issue 3, 2024 · pp. 01–21 Read article
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Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article
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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 Read article
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Screening of Newer Phytoconstituents on Novel Enzymes for their Biological Activity
Abstract: Background: Hyperlipidemia and gout are prevalent metabolic disorders significantly impacting global health. The xanthine oxidase and HMG-CoA reductase pathways play pivotal roles in the pathophysiology of these conditions. This study explores the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors for these enzymatic targets, offering insights into innovative therapeutic strategies. Aim: To evaluate the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors of xanthine oxidase and HMG-CoA reductase …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 1, 2025 · pp. 81–86 Read article
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Machine Learning in Nuclear Medical Applications: A Review of Research Frontiers
Abstract: Nuclear medicine, encompassing PET, SPECT, and targeted radionuclide therapy, generates high-dimensional, quantitative data uniquely suited for machine learning (ML) analysis. This review synthesizes current research applications of ML across six key domains. Positron emission tomography (PET), single-photon emission computed tomography (SPECT), and targeted radionuclide therapy are examples of nuclear medicine modalities that generate high- dimensional, quantitative datasets that are particularly well-suited for machine learning (ML)-driven analysis. These imaging methods provide …
Published in Journal of Nuclear Engineering & Technology · Vol. 16, Issue 1, 2026 · pp. 19–24 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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In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 Read article
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Prediction of Molecular Targets for Anthraquinone and Its Analogs for Treatment of Good Pasteur Syndrome
Abstract: Objective: In order to find prospective molecular targets for the treatment of Good Pasteur Syndrome (GPS), a rare autoimmune disease that affects the kidneys and other organs, computational methods and network pharmacology were applied in this work. The goal of the study is to identify particular human proteins that might interact with anthraquinone and its analogues as well as to uncover potential mechanisms of action by which these drugs might …
Published in International Journal of Bioinformatics and Computational Biology Read article
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A Review of Literature on Breast Cancer: Molecular Insights, Clinical Approaches, and Future Perspectives
Abstract: Breast cancer is the leading cause of morbidity and mortality in women globally. Although both men and women can get the condition, women are more likely to get it, and its prevalence has been rising globally in recent years. The epidemiology, risk factors, pathophysiology, diagnosis, treatment options, and survival rates of breast cancer are all examined in this review of recent research. Breast cancer can show up as a lump …
Published in International Journal of Oncological Nursing and Practices · Vol. 3, Issue 2, 2025 · pp. 15–20 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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Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
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Preparation of New Analytical Reagents and Study of Chromatographic Separation
Abstract: There are various types of diagnostic reagents in the laboratory, which involve many specializations in analytical chemistry and detection of pollution levels in river water and environmental pollution, as well as in the preparation of reagents that form as reagents and complexes with elements. Several techniques are shown here in an endless flow, and it is difficult Simply classify them according to a certain principle.; From a methodological point of …
Published in Emerging Trends in Chemical Engineering · Vol. 11, Issue 1, 2024 · pp. 44–58 Read article
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Phase Behaviour Study of a Mesogen in a Solvent Role of Molecular Rigidity and Configurational Entropy
Abstract: The phase behaviour of a nematogen 4’-n-pentyloxy-4-biphenylcarbonitrile (POBPCB) has been studied with respect to the translational and orientational motions. The charges of atoms and their dipole moments have been estimated by implementing the complete neglect differential overlap (CNDO/2) method. The long-range interactions have been analyzed using modified Rayleigh- Schrodinger Perturbation theory together with the multicentred-multipole expansion scheme. The “6- exp” potential function has been considered to study the short-range interactions. …
Published in Research & Reviews : Journal of Physics Read article