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Molecular Docking
The rise in bioactive peptide discovery has driven the need to screen peptides in the early phases of drug discovery and development. Molecular...
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Protein-Protein Docking Methods and Protocols
This volume covers a wide array of topics on protein-protein docking ranging from the fundamentals of the method and its recent developments to...
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Molecular Docking of Intrinsically Disordered Proteins: Challenges and Strategies
Intrinsically disordered proteins (IDPs) are a novel class of proteins that have established a significant importance and attention within a very...
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Optimizing Drug Discovery: Molecular Docking with Glow-Worm Swarm Optimization
In this chapter, we investigate the application of the Glow-worm Swarm Optimization (GSO) algorithm in molecular docking, utilizing the 3 × 29...
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Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines
Traditional Chinese medicine (TCM) plays a vital role in the prevention and treatment of various diseases for thousands of years. It is of great...
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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
ContextHuman estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental...
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Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide
Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular...
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Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer
Halociline, a derivative of alkaloids, was isolated from the marine fungus Penicillium griseofulvum by our group. This remarkable compound exhibits...
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Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
This study aims to identify potential focal adhesion kinase (FAK) inhibitors through an integrated computational approach, combining mol2vec...
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Molecular Docking in Drug Designing and Metabolism
The traditional drug discovery methods and analysis of drug target interactions and physiological responses through biological experiments are...
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Evaluation of the Effects of Novel 1-Oxa-4-azaspironenone Derivatives with Antitumor Activity: Quantum Mechanics/Molecular Mechanics, Molecular Docking, and Molecular Dynamics Simulation Studies
AbstractONIOM2 approach put together molecular dynamics simulations and molecular docking was conducted to the investigation of the interaction of...
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Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in...
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Revolutionizing drug discovery: an AI-powered transformation of molecular docking
AI-based molecular docking, a computational technique fueled by artificial intelligence (AI) algorithms, is transforming the landscape of drug...
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Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations
Chronic heart failure (CHF) is a complex multifactorial clinical syndrome leading to abnormal cardiac structure and function. The severe form of this...
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Molecular mechanism of Spatholobi Caulis treatment for cholangiocarcinoma based on network pharmacology, molecular docking, and molecular dynamics simulation
Cholangiocarcinoma (CCA) is a type of malignant tumor originating from the intrahepatic, periportal, or distal biliary system. The treatment means...
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Design, Synthesis, Molecular Docking, Drug-Likeness/ADMET and Molecular Dynamics Studies of Thiazolyl Benzenesulfonamide Carboxylates as Antimalarial Agents
In this work, nine novel thiazole derivatives of substituted benzenesulfonamide carboxylate were designed, synthesized and characterized ( 1 H NMR, 13 C...
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In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study
This study aimed to use a computational approach that combined the classification-based QSAR model, molecular docking, ADME studies, and molecular...
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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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Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations
Proviral Integrations of Moloney-2 (PIM-2) kinase is a promising target for various cancers and other diseases, and its inhibitors hold potential for...
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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...