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532 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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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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A Review on Mechanical Behavior of Lithium Ion Batteries for Electric Vehicles
Abstract: The current automobile industries are much dependent on conventional petroleum fuels like petrol, diesel etc. which are creating many environmental issues due to combustion reactions and generation of carbon dioxide. This continues use of conventional fuels leads to either increasing the price of it and vanishing of its resources in future. Considering this pure battery based electric vehicle or electric vehicle with hybridize combination of battery and any other energy …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 2, Issue 2, 2024 · pp. 1–20 Read article
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In Silico Exploration of Podophyllum Hexandrum-Derived Phytocompounds as Potential Therapeutics Against Small Cell Lung Cancer (SCLC): A Molecular Docking Approach
Abstract: Small Cell Lung Cancer (SCLC) is a fast-growing and aggressive type of lung cancer that spreads quickly strongly associated with smoking. It is characterized by symptoms, such as persistent cough, breathing difficulties, or hoarseness, though it can sometimes be asymptomatic which makes early detection challenging. The tumor suppressor gene TP53 is critical in regulating the cell cycle and preventing uncontrolled cell division. Mutations in TP53 result in the loss of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 1–11 Read article
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Mechanical Testing Under Tensile-load
Abstract: Mechanical testing is a technique used to establish a material's mechanical qualities by examining its strength, toughness, hardness, and other characteristics. Specimens produced of various materials whose qualities need to be examined are used to verify this property. In which a static load is applied and a dynamic load is applied, and the test is completed. Understating loads in mechanical testing is the topic of this research article. Any manufacturing …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 1, 2025 · pp. 1–10 Read article
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Advancements in Plant Molecular Biology and Genetics: Insights into Genetic Engineering, Genomics, and Crop Improvement
Abstract: This comprehensive review explores the rapidly advancing fields of plant molecular biology and genetics, offering a thorough examination of contemporary research and innovative methodologies that contribute to a deeper understanding of plant development, improved crop productivity, and the mitigation of environmental challenges. Recent breakthroughs in genetic engineering, genomics, and transcriptomics are thoroughly analyzed to provide valuable insights into their practical applications for sustainable agriculture. The integration of cutting-edge tools and …
Published in International Journal of Trends in Horticulture · Vol. 2, Issue 1, 2025 · pp. 25–27 Read article
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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Hybrid Material Systems for Flexible Electronics Electro-Mechanical Performance and Future Prospects
Abstract: Flexible electronics are transforming the landscape of modern electronic systems, enabling devices that are lightweight, stretchable, and adaptable to complex surfaces. These technologies are particularly impactful in applications such as wearable health monitors, soft robotics, energy harvesting systems, and implantable biomedical devices. At the heart of this evolution are hybrid material systems—engineered composites that combine organic polymers and inorganic nanomaterials to achieve synergistic electro-mechanical properties. These materials address the limitations …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 1, 2025 · pp. 7–12 Read article
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Samelisant, an H3 Receptor Agonist as an Anti-Alzheimer Potential – A Pilot Study on Molecular Docking
Abstract: Neurodegenerative diseases have become more prevalent and about 55 million of the population are affected by dementia globally. One of the most important neurodegenerative diseases is Alzheimer’s disease which is known for its effect on memory and cognitive impairment. Alzheimer’s disease (AD) is an area of intense scientific investigation due to its high prevalence and the lack of a definitive cure. Amyloid precursor protein plays a central role in Alzheimer’s …
Published in International Journal of Brain Sciences · Vol. 3, Issue 1, 2026 · pp. 15–26 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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Molecular Docking and Pharmacokinetic Profiling of the Phytocompounds of Jatropha curcas as Antagonist for Salmonella typhi
Abstract: Background: Typhoid is an infection caused by the Gram-negative bacterium, Salmonella enterica serovar typhi. The study assessed the potential use of Jatropha curcas as a typhoid fever therapy alternative to traditional medications. The ability to uncover novel drug indications for currently available medications using in silico methods has increased thanks to the wealth of pharmacological and biological knowledge that is available. Objective: In this study, we assessed the potential inhibitory …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 67–81 Read article
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Effect of Nebulization With 3% Hypertonic Saline for Airway Clearance on Mechanically Ventilated Patients Admitted in ICUs of Pt. B.D. Sharma, PGIMS, Rohtak
Abstract: Background of the Study: The ability to breathe artificially prolongs life in many situations. Patients requiring mechanical breathing in the intensive care unit are more likely to have complications and even death due to a variety of interconnected causes. As a result, it became critical to rapidly ventilate in the safest and most efficient manner available. Intubated patients have benefited from nebulized suctioning, as it improves lung clearance and decreases …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 1, Issue 2, 2023 · pp. 20–27 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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A Study to Evaluate the Impact of Nurse-led Intervention on Competency Level Regarding Care of Patients on Mechanical Ventilators Among ICU Nurses Working in Selected ICUs at Pt. Bd Sharma PGIMS Rohtak
Abstract: Introduction: The nurse caring for mechanically ventilated patients must be skilled and possess a deep understanding, along with specialized knowledge, of mechanical ventilators (MV). This study is intended to evaluate the impact of nurse-led intervention on competency levels regarding the care of patients on MV among ICU nurses. Objective: To assess the pre- and post-test knowledge, practices, and attitudes of ICU nurses, evaluate the effectiveness of nurse-led interventions on the …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 2, Issue 2, 2024 · pp. 59–94 Read article
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Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article
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A Study to Assess the Effectiveness of Protective Techniques of Facial Pressure Ulcer Among Patients on Non-invasive Mechanical Ventilation in PCCM Department at Pt. B.D. Sharma PGIMS Rohtak
Abstract: The study aimed to assess the effectiveness of protective techniques in preventing facial pressure ulcers among patients on non-invasive mechanical ventilation in the Post-Critical Care Management (PCCM) department at Pt. B.D. Sharma PGIMS, Rohtak. Facial pressure ulcers are a common complication in patients undergoing non-invasive mechanical ventilation, often resulting from prolonged pressure on facial tissues due to mask contact. This descriptive study involved a sample of 60 patients receiving non-invasive …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 3, Issue 1, 2025 · pp. 10–30 Read article
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Molecular Docking Studies of Nyctanthes arbor-tristis Phytochemicals for Targeting TNF Receptor in Arthritis
Abstract: Rheumatoid Arthritis is an autoimmune disorder which results in inflammation. Tumor necrosis factor-alpha (TNF-α) is responsible for the progression of inflammatory arthritis by promoting immune cell activation and cytokine release. The present study explores the potential of bioactive compounds derived from Nyctanthes arbor-tristis (Parijat) in modulating TNF receptor activity through molecular docking. Computational methods were employed to evaluate the binding affinity of selected phytocompounds from N. arbor-tristis against the extracellular …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 11–21 Read article
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The Next Era of Molecular Biotechnology: Beyond DNA
Abstract: Molecular biotechnology has advanced much beyond conventional DNA manipulation, into a phase characterised by precision, integration, and invention. This article examines the evolving domain of next-generation biotechnological instruments, encompassing gene editing technologies like CRISPR-Cas systems, synthetic biology, and RNA-based medicines. It shows how these new technologies are changing medicine by making treatments more personalised, making farming more productive by using genetically modified crops, and making industrial processes more environmentally friendly …
Published in International Journal of Molecular Biotechnological Research · Vol. 4, Issue 1, 2026 Read article
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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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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