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1969 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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In Silico Prediction of Multitarget Mechanism of Quinoline and Its Analogs on Phosphoinositide-3-Kinase Pathway Proteins
Abstract: Objective: Phosphoinositide 3-kinases (PI3Ks), the target of rapamycin (PI3K/Akt/mTOR, PAM), are a family of enzymes that play a role in the growth, proliferation, differentiation, motility, survival, and intracellular trafficking of cells, all of which are essential for healthy cellular function and are also connected to cancer. In this study, quinoline and its derivatives were employed to analyze its inhibition activity on the phosphoinositide-3-kinase pathway. Methods: In this work, eight phytocompounds …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 57–76 Read article
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Artificial Neural Network Modelling to Optimize Micro-Drilling Parameters of ECDM of Developed Novel Zn/(Ag+Fe)-MMC
Abstract: Several engineering fields have increased their use of metal matrix composites (MMCs) in the past few years. Due to the increase in composites, the demand for accurate machining has also become important. Specifically, pertaining to biomaterial applications, accuracy factor with desired surface finish is critical. While the near-net shape manufacturing process has advanced, MMCs frequently require post-mould machining to achieve surface quality, and dimensional tolerances. In the present study, a …
Published in Journal of Polymer & Composites · Vol. 11, Issue 1, 2023 · pp. 01–13 Read article
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Identification of Secondary Metabolites from Zingiber officinale as Inhibitors for Keap 1-Nrf2 small Molecules through Molecular Docking Techniques
Abstract: Objective: Therapeutic plants aid in treating cancer-based cell signaling pathways and preventing certain risk factors. Zingiber officinale has a variety of anti-inflammatory characteristics also contributing to enhanced immunity, reducing cancer risk and used to target the KEAP NRF2. When overexpressed in response to oxidative stress and DNA damage, elevates the risk of developing multiple cancers. NRF2 cellular sensors, which also control and coordinate their expression aid in defending healthy cells …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 35–48 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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Effect of hybridization on mechanical Characteristics of hemp,bamboo and jute reinforced epoxy bio composites
Abstract: In the present study, hemp, jute and bamboo fibres have been reinforced with epoxy resin to develop several bio-composites (hemp/epoxy, jute/epoxy, bamboo/epoxy, hemp/jute/epoxy, hemp, bamboo, epoxy and hemp/jute/bamboo/epoxy). Their mechanical characteristics (impact strength, flexural strength, and tensile strength) have been evaluated by conducting standardized ASTM tests on the fabricated bio-composite specimens. Among these, the hybrid epoxy composite reinforced with hemp, jute, and bamboo fibers has exhibited superior tensile and impact …
Published in Journal of Polymer & Composites · Vol. 12, Issue 3, 2024 · pp. 81–91 Read article
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Revolutionizing Gastro-retentive Drug Delivery: Exploring Innovative Formulation Strategies and Mechanisms in Floating in Situ Gel Raft Forming System
Abstract: An in-depth exploration of the transformative shift underway in gastro-retentive drug delivery, spotlighting the utilization of Floating Drug Delivery Systems (FDDS) and specifically honing in on the innovative formulation strategies and mechanisms inherent in Floating In Situ Gel Raft Forming Systems. FDDS present a promising avenue for revolutionizing drug delivery efficacy by capitalizing on buoyancy to float atop the gastric fluid surface, thereby extending gastric residence time and improving drug …
Published in Trends in Drug Delivery · Vol. 11, Issue 1, 2024 · pp. 9–21 Read article
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Analysis of Thermo-Mechanical Properties in Cement Mortar Using Synthesized Silicate Microencapsulation of Phase Change Materials by Sol-Gel Process
Abstract: This investigation delves into improving building thermal comfort using microencapsulated phase change materials (PCM@SiO2) in cement mortar. The encapsulation process, achieved via a sol-gel method, envelops PCM in a silicate shell Differential Scanning Calorimetry (DSC) and Fourier-Transform Infrared Spectroscopy (FTIR) were used to confirm the thermal properties and integrity of encapsulated PCM, which showed an encapsulation efficiency of 92.7% and a thermal storage capacity of 99.7%. The study involved the …
Published in Journal of Polymer & Composites · Vol. 12, Issue 1, 2024 · pp. 152–160 Read article
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Production Methods, Mechanical Characteristics, and Industrial Uses for Metal Matrix Composites
Abstract: Advanced light-weight components known as composites from metal matrix are made of an element the alloy matrix with a second phase incorporated and dispersed throughout to improve certain properties. The composite's property varies according to the remaining phase's size, shape, and quantity. Because of its unique combination of ceramic and metallic features, it has better mechanical and physical qualities. These materials belong to a new breed of engineered materials that …
Published in Trends in Mechanical Engineering & Technology · Vol. 14, Issue 1, 2024 · pp. 1–5 Read article
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Mechanical and Morphological Analysis of Jute/Manila Hemp Hybrid Composites for Enhanced Structural Performance
Abstract: Natural fiber composites are renowned for their lightweight, strength, corrosion resistance, and high strength-to-weight ratio, often surpassing traditional metals. Despite challenges such as poor fiber-matrix adhesion and moisture susceptibility, hybridizing composites present a viable solution by enabling tailored properties for optimal performance. This study investigates hand-lay-up processed natural fiber composites, specifically woven jute/epoxy, non-woven manila hemp/epoxy, and their hybrid variants. Extensive testing was conducted on mechanical properties including hardness, flexural …
Published in Journal of Polymer & Composites · Vol. 12, Issue 8, 2024 · pp. 1–11 Read article
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Combine Effect of Metakaolin, Recycled Steel Fiber and Waste Glass Powder on Mechanical Properties of Concrete
Abstract: This study investigates the combined effects of metakaolin, recycled steel fiber, and waste glass powder on the mechanical properties of concrete. Specifically, the research explores concrete mixes with metakaolin, crushed glass powder at 9%, 12%, 15%, and 18%, and recycled steel fiber at 0.5%, 1%, 1.5%, and 2% as partial replacements for cement. The primary aim is to identify the optimal mix proportions that enhance the compressive strength, flexural strength, …
Published in Journal of Construction Engineering, Technology & Management · Vol. 14, Issue 3, 2024 · pp. 7–17 Read article
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Experimental Studies on the Mechanical and Microstructural Properties of Sustainable Concrete Incorporating Palm Oil Industrial Waste
Abstract: Diving into the world of concrete, normal concrete is widely used in construction but poses environmental challenges due to significant carbon dioxide emissions from cement production. Incorporating oil palm shells (OPS) and palm oil fuel ash (POFA) into concrete offers a sustainable alternative, utilizing waste products from the palm oil industry and reducing environmental impact. Experimental studies have examined the use of OPS and POFA as partial replacements for coarse …
Published in Journal of Polymer & Composites · Vol. 12, Issue 7, 2024 · pp. 19–40 Read article
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Influence of Die Design Parameters and Mechanical Properties of AA5083 Through Equal Channel Angular Pressing Technique
Abstract: Refinement of the grain structure in bulk Materials is achieved using the Equal Channel Angular Pressing process. The material is pass through a die in this procedure that has two channels that meet at a particular angle. Finer grains are formed as a result of the material's deformation when it passes through die. The creation of ultra-fine grains is influenced by a number of die design characteristics. The effects of …
Published in International Journal of Manufacturing and Production Engineering · Vol. 2, Issue 2, 2024 · pp. 33–47 Read article
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Mechanical Strength Prediction of Nano-Silica Concrete Composites Using Machine Learning Techniques
Abstract: Nano-silica, or nanosilica, refers to silicon dioxide nanoparticles, which are a kind of silica (SiO₂) with diameters that often fall below 100 nanometers. This nanomaterial has attracted considerable attention because of its distinctive characteristics and diverse array of uses, notably in augmenting the performance of materials such as concrete. The integration of nanoparticles with cementitious matrix in nano-silica concrete offers a viable approach to improving the mechanical characteristics and longevity …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 963–973 Read article
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Multi-Target Molecular Docking of Anantmul (Hemidesmus indicus) Compounds for Tay-Sachs Disease Treatment
Abstract: This research aimed to study the effects of the plant Anantmul (Hemidesmus indicus) in the treatment of Tay-Sachs disease using molecular docking studies. Tay-Sachs disease is a neurodegenerative autosomal recessive disorder caused due to accumulation of the molecule GM2 ganglioside which is caused due to lack of enzyme Beta Hexosaminidase which breaks down GM2 Ganglioside. Anantmul (Hemidesmus indicus) is a an ayurvedic plant used in the Indian subcontinent that has …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 61–69 Read article
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Exploring The Performance Dynamics of Basalt Fibre Reinforced Polymers: Mechanical and Viscoelastic Insights
Abstract: Basalt fibre reinforced polymer (BFRP) composites are gaining significant attention as sustainable alternatives to traditional reinforcement materials due to their superior mechanical performance, thermal stability, and eco-friendliness. This study examines the tensile, flexural, impact, and viscoelastic properties of BFRP composites fabricated via vacuum-assisted resin transfer molding (VARTM) using varying fibre volume fractions (20%, 30%, and 40%) and fibre orientations (unidirectional and bidirectional). The results reveal that composites with 40% fibre …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 12–22 Read article
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Effect of Thermal Conditioning - Mechanical Performance of Natural-Synthetic Fiber Hybrid Composites
Abstract: This study investigates the effects of thermal conditioning on the mechanical and thermal properties of banana-glass fibre hybrid composites, focusing on their tensile, flexural, impact strength, and thermal conductivity. Hybrid composites were fabricated with varying banana-to-glass fibre ratios of 70:30, 50:50, and 30:70 using a hand layup technique, followed by thermal conditioning at 60°C, 80°C, and 100°C for a specified duration. Results highlight that the 50:50 composite treated at 80°C …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 1–11 Read article
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Understanding Food Spoilage: Mechanisms, Shelf-Life Determination, and Safety Standards
Abstract: Food spoilage poses significant challenges to the global food industry, impacting both food safety and economic sustainability. The main causes of food quality deterioration are microbial and non-microbial spoiling. Microbial spoilage primarily results from the activity of bacteria, yeasts, and molds, which thrive under favorable environmental conditions. These microorganisms can lead to food poisoning and spoilage through the production of off-flavors, discoloration, slime formation, and the accumulation of harmful toxins. …
Published in Research & Reviews : Journal of Food Science & Technology · Vol. 14, Issue 1, 2025 · pp. 6–9 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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Molecular Docking of Arjuna Tree Phytocompounds for Ischemic Heart Disease
Abstract: Heart disease is a serious condition that can be caused by several lifestyle changes and sometimes genetic problems. The primary protein component of apolipoprotein is the LDL receptor, which indicates that a reduction in LDL levels can reduce the risk of ischemic heart disease. Apolipoprotein levels are associated with increased levels of ischemic heart disease. Using ADMET analysis, drug likelihood prediction, and molecular docking, this work attempted to find natural …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 42–52 Read article
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In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity
Abstract: Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 38–55 Read article