ReviewPharmaceuticals (Basel, Switzerland)2021
Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design.
Review in Pharmaceuticals (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
What it found
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Who cites it
26 citing papers in PubMed, 61 citations in OpenAlex.
- Molecular Insights into Caffeine Stacking, Partitioning, and Organization in DPPC Lipid Bilayers from Microseconds-Long Molecular Dynamics Simulations.International journal of molecular sciences · 2026Article
- MD Simulation of Vector-Receptor Pharmacologic Pairs for Tumor-Specific Drug Delivery: Transfer of Boron Atoms by RGD Peptide to αvβ3 Integrin Receptor.Current issues in molecular biology · 2026Article
- Dimeric Polyphenol Effect on Liquid-Ordered and Liquid-Disordered Membranes: Combined Insights from Molecular Dynamics Simulation and Langmuir Balance Measurements.Langmuir : the ACS journal of surfaces and colloids · 2026Article
- Review
- AI-Resolved Protein Energy Landscapes, Electrodynamics, and Fluidic Microcircuits as a Unified Framework for Predicting Neurodegeneration.International journal of molecular sciences · 2026Review
- Bioactive Compounds, Antioxidant, Antimicrobial and Anticancerogenic Activity inAntioxidants (Basel, Switzerland) · 2025Article
- Synergistic Effect of Paclitaxel and Epirubicin Coadministration─Insight into the Mechanisms of Interactions with Model Breast Cancer Cell Membranes.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation.Biophysical reviews · 2025Review
- Thermodynamics and Kinetics of the Deintercalation of a Novel Anthracycline from Double-Stranded Oligonucleotide DNA.The journal of physical chemistry. B · 2025Article
- Article
- A quantitative analysis of ligand binding at the protein-lipid bilayer interface.Communications chemistry · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
- Article
- The Molecular Mechanism of Fluorescence Lifetime of Fluorescent Probes in Cell Membranes.The journal of physical chemistry letters · 2024Article
- Acidic sphingomyelinase interactions with lysosomal membranes and cation amphiphilic drugs: A molecular dynamics investigation.Computational and structural biotechnology journal · 2024Article
- Advanced computational approaches to understand protein aggregation.Biophysics reviews · 2024Review
- Co-Assembly of Cancer Drugs with Cyclo-HH Peptides: Insights from Simulations and Experiments.ACS applied bio materials · 2024Article
- Lipid-Based Nanoparticles for Drug/Gene Delivery: An Overview of the Production Techniques and Difficulties Encountered in Their Industrial Development.ACS materials Au · 2023Review
- Receptor-Independent Therapies for Forensic Detainees with Schizophrenia-Dementia Comorbidity.International journal of molecular sciences · 2023Article
- Lipophilic Anchors that Embed Bioconjugates in Bilayer Membranes: A Review.Bioconjugate chemistry · 2023Review
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We review the use of molecular dynamics (MD) simulation as a drug design tool in the context of the role that the lipid membrane can play in drug action, i.e., the interaction between candidate drug molecules and lipid membranes. In the standard "lock and key" paradigm, only the interaction between the drug and a specific active site of a specific protein is considered; the environment in which the drug acts is, from a biophysical perspective, far more complex than this. The possible mechanisms though which a drug can be designed to tinker with physiological processes are significantly broader than merely fitting to a single active site of a single protein. In this paper, we focus on the role of the lipid membrane, arguably the most important element outside the proteins themselves, as a case study. We discuss work that has been carried out, using MD simulation, concerning the transfection of drugs through membranes that act as biological barriers in the path of the drugs, the behavior of drug molecules within membranes, how their collective behavior can affect the structure and properties of the membrane and, finally, the role lipid membranes, to which the vast majority of drug target proteins are associated, can play in mediating the interaction between drug and target protein. This review paper is the second in a two-part series covering MD simulation as a tool in pharmaceutical research; both are designed as pedagogical review papers aimed at both pharmaceutical scientists interested in exploring how the tool of MD simulation can be applied to their research and computational scientists interested in exploring the possibility of a pharmaceutical context for their research.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.