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161 articles for “In silico”
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Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 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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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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In-silico Approach of Few Selected Phytoconstituents on Newer Cancer Targets
Abstract: Background: Cancer’s high death rates are mainly due to, drug resistance and unmet medical demands. It necessitates novel anticancer medications. AI tools aid in efficient and faster drug discovery by analyzing data, modeling processes and optimizing pipeline stages. Aim: The aim of this present study is to evaluate phytoconstituents against novel and newer cancer targets. Methodology: The ligands Daidzein, Resveratrol and Genistein were targeted against the Glutamate dehydrogenase (PDB ID …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 3, 2024 · pp. 12–17 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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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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Stingless Honeybee’s Rare Sugar and PCSK 9 - LDLR Interaction, A New Hope for Hormone Dependent Breast Cancer Patients – An In-silico Study
Abstract: Hypercholesterolemia is a lipid disorder characterized by elevated levels of low-density lipoprotein (LDL), commonly known as "bad" cholesterol. This condition is a significant risk factor in the development and progression of hormone-dependent breast cancer, as well as in the emergence of resistance to hormonal therapy. One of the key regulators of cholesterol metabolism is the proprotein convertase subtilisin/kexin type-9 (PCSK9) protein, which facilitates the degradation of the LDL receptor (LDLR) …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Exploring Phytochemicals from Ricinus Communis for Potential Therapeutic Applications in Rheumatoid Arthritis: An in-Silico Approach
Abstract: Aim: Rheumatoid arthritis (RA) is a long-term autoimmune condition characterized by the immune system mistakenly attacking the joints, leading to swelling, discomfort, and joint deformities. Current management strategies include anti-rheumatic drugs and biologics, which have limitations. This study aims to explore the therapeutic potential of Ricinus communis (castor bean plant) phytochemicals as plant-based therapies for autoimmune conditions, like RA. Methods: Phytochemicals from Ricinus communis were retrieved using the IMPPAT database, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 32–41 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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In-Silico Repurposing of Antipsychotic Drugs Against Novel Protein Targets in Multidrug-Resistant Mycobacterium tuberculosis
Abstract: Multidrug-resistant TB is a growing worldwide health concern, particularly in high-burden areas. Resistance to frontline drugs like isoniazid and rifampicin is caused by mutations in key Mycobacterium tuberculosis proteins. Given the difficulty of developing new antibiotics, medication repurposing offers a good alternative. The potential use of molecular docking to target resistance-associated TB proteins with FDA-approved antipsychotic drugs is investigated in this work. Three proteins were selected: InhA (PDB ID: 5W07), …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 49–63 Read article
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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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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
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Development of a Self-Cleaning Mechanism for Solar Panels to Enhance Efficiency
Abstract: On Earth, solar energy is the most plentiful source of energy. As it happens, the heat generated by the fusion of helium on the outermost part of the Sun additionally happens to be renewable. This energy is becoming popular because of natural advantages. In digital circuit design, AI can aid in logic synthesis and analog circuit design, AI can help in sizing transistors. The tools used to transform daylight into …
Published in Journal of Mechatronics and Automation · Vol. 11, Issue 1, 2024 · pp. 1–10 Read article
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Comparative Assessment of Polymers and Composites for Solar Panels: Fundamentals, Performance Metrics, Manufacturing, and Sustainability
Abstract: This paper presents a comprehensive review of the main types of Photo Voltaic polymers and composites such as crystalline silicon (both mono- and poly-Si), thin-film tech (CdTe, CIGS, a-Si), perovskites, and organic/dye-sensitized cells and analyses the parameters such as efficiency, fill factor, open-circuit voltage, temperature response, and degradation. The analysis focusses on polymers and composites and manufacturing techniques like vapor deposition, roll-to-roll printing, and both solution and vapor techniques for …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 120–130 Read article
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Comparative Study of Drain Current of Symmetric and Asymmetric DG-MOSFET with Simulation in Silvaco TCAD Software
Abstract: One of the most attractive and promising devices for the nanoscale devices is the double gate MOSFET. The double gate MOSFET can control the Si channel very efficiently and it chooses a very small width of the Si channel. It controls the Si channel by applying gate contact to either side of the channel. The idea of controlling the S channel in such a way reduces the short channel effects …
Published in Journal of Semiconductor Devices and Circuits Read article
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Enhanced Thermal Stability and Thermophysical Properties of High Density Polyethylene Based Polymer Composite Synthesized Through Compression Moulding Route
Abstract: Polymer composite materials attract researchers as polymers can be filled with different fillers to get desired properties. Thermophysical properties of HDPE-silicon composite is reported in the present study. HDPE-Si composite was synthesized by hot compression and molding technique for different silicon volumetric ratio. Thermal conductivity as well as thermal diffusivity was found to be enhanced significantly on increasing the filler volumetric ratio. Thermal conductivity value for 20 volume % composite …
Published in Journal of Polymer & Composites · Vol. 11, Issue 5, 2023 · pp. 1–16 Read article
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Exploration of Mechanical Characteristics and Microstructural Analysis of Copper Matrix Composites with Hybrid Reinforcements via Muffle Furnace Sintering
Abstract: Metal Matrix Composites (MMCs) have drawn a lot of interest in the area of innovative materials because of how widely they may be used. Due to their extraordinary qualities, such as high thermal conductivity, higher temperature endurance, improved corrosion resistance, and great weldability, copper matrix composites stand out among them. These qualities make them desirable and promising materials for uses including heat exchangers, automotive parts, and electrical components. In this …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 119–126 Read article
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Finite Element Analysis of Spur Gear Manufactured of Al7475-SiC Composites
Abstract: The spur gear is used in power transmission systems in industrial and automotive sectors. But sometimes, these gears have problems with their teeth due to excessive stress and wear. Some gears don't work as well, so in the present work better material is used to make them work well. Composite materials, which is known for their optimal strength-to-weight ratio and weight reduction benefits. So, these materials are considered substitutes for …
Published in Journal of Polymer & Composites · Vol. 12, Issue 2, 2024 · pp. 279–284 Read article
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Role of Functional Regenerative Trilaminar Scaffold Dressing in Wound Bed Preparation
Abstract: Advancements in wound healing have incorporated tissue regeneration therapy as a crucial tool for managing both acute and chronic wounds. Bio constructs designed to facilitate wound regeneration utilize natural, artificial, or hybrid materials, collectively referred to as regeneration scaffolds. The components of regeneration scaffolds play a crucial role in enhancing the skin's natural self-renewal abilities and accelerating the healing process. These scaffolds are designed to provide essential growth factors and …
Published in Research and Reviews: A Journal of Health Professions · Vol. 14, Issue 2, 2024 · pp. 70–75 Read article
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Tribological Study on SiC+Graphene Reinforced Al319 Composite andOptimization of Stir Casting Parameters
Abstract: The aluminium 319 (Al319) is a commonly used material for fabricating automobile components. Due to continuous friction and vibration, those components are subjected to significant wear. Therefore, it is necessary to improve the wear characteristics of this Al319. Hence, in this study Silicon Carbide (SiC) and Graphene nanoparticles (GNPs) are reinforce to Al319 via electro-magnetic stir casting method to optimize wear characteristics without its affecting mechanical properties. Various proposition of …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 105–123 Read article