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QSAR Methods
This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological...
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Molecular Docking and Computational In Silico Investigations of Metal-Based Drug Agents
The in silico computational techniques that include pharmacophores, databases, homology models, quantitative structure-activity relationships, AI...
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Molecular Dynamics as a Tool for Virtual Ligand Screening
Rational drug design is essential for new drugs to emerge, especially when the structure of a target protein or nucleic acid is known. To that...
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Types of Cancers, Epidemiology, and Molecular Insights
This chapter takes the readers through a comprehensive journey through the multifaceted landscape of cancer with insights into the fundamental...
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Accelerating Molecular Dynamics Simulations for Drug Discovery
Accurate prediction of ligand binding thermodynamics and kinetics is crucial in drug design. However, it remains challenging for conventional...
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Correlation of plasma cell assessment by phenotypic methods and molecular profiles by NGS in patients with plasma cell dyscrasias
BackgroundNext-generation sequencing (NGS) detects somatic mutations in a high proportion of plasma cell dyscrasias (PCD), but is currently not...
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X chromosome rearrangement associated with premature ovarian insufficiency as diagnosed by molecular cytogenetic methods: a case report and review of the literature
BackgroundPremature ovarian insufficiency (POI) is a clinical condition characterized by ovarian dysfunction in women under 40. The etiology of most...
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Types of Cancers, Epidemiology, and Molecular Insights
This chapter takes the readers through a comprehensive journey through the multifaceted landscape of cancer with insights into the fundamental...
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Molecular Genetic Testing Approaches for Retinitis Pigmentosa
Retinitis pigmentosa (RP) affects approximately 1 in 4000 individuals. It has many different genetic etiologies and therefore diagnosis can be...
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Molecular docking and molecular dynamics studies of anti-allergic medicines as inhibitors against COVID-19
The 2019-nCoV virus is a human-infectious coronavirus (CoV). The healthcare workers fighting this outbreak on the front lines have few treatment...
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ACE inhibitors from Suaeda salsa: 3D-QSAR modeling, metabolomics, molecular docking and molecular dynamics simulations
Inhibition of ACE is considered as one of the main strategies to reduce hypertension. ACE inhibitors derived from Suaeda salsa ( S. salsa ) present a...
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Identification of potential marine bioactive compounds from brown seaweeds towards BACE1 inhibitors: molecular docking and molecular dynamics simulations approach
The drug target protein β-secretase 1 (BACE1) is one of the promising targets in the design of the drugs to control Alzheimer’s disease (AD)....
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Comparative Linkage of Novel Anti-Tumor Pd(II) Complex with Bio-Macromulecules: Fluorescence, UV-Vis, DFT, Molecular Docking and Molecular Dynamics Simulation Studies
A novel mononuclear palladium complex, [Pd(dach)(SSA)], where dach and SSA are diaminocyclohexane and sulfosalicylic acid ligands, respectively, has...
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Multiomics-based molecular subty** based on the commensal microbiome predicts molecular characteristics and the therapeutic response in breast cancer
The gut microbiota has been demonstrated to be correlated with the clinical phenotypes of diseases, including cancers. However, there are few studies...
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Circulating Tumour Cell Isolation and Molecular Profiling; Potential Therapeutic Intervention
Comprehensive tumour characterisation is indispensable for patients to receive targeted therapy. The use of liquid biopsy, particularly circulating...
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Molecular Chaperones as Therapeutic Target: Hallmark of Neurodegenerative Disorders
Misfolded and aggregated proteins build up in neurodegenerative illnesses, which causes neuronal dysfunction and ultimately neuronal death. In the...
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Prognostic significance of different molecular ty** methods and immune status based on RNA sequencing in HR-positive and HER2-negative early-stage breast cancer
BackgroundThis study was conducted to evaluate the prognostic significance of different molecular ty** methods and immune status based on RNA...
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Clinical Application of Molecular Bioinformatics
With the rapid development of bioinformatics, this subject is more and more closely combined with clinical practice. Clinical bioinformatics not only...
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Molecular Mechanisms of Antimicrobial Resistance
Antibiotics were the biggest discovery in the twentieth century and have positively impacted infection treatment in human and animal health. After...
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Molecular Mechanisms of Antimicrobial Resistance
Antibiotics were the biggest discovery in the twentieth century and have positively impacted infection treatment in human and animal health. After...