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GlossaryMolecular Dynamics Simulations

computer-based methods to study atom and molecule movements

Molecular Dynamics Simulations (MD Simulations) are computer-based methods used to study the physical movements of atoms and molecules over time. By applying the laws of physics, these simulations can predict the behavior of complex biological systems, such as proteins and DNA, which is valuable for understanding processes like hair growth and the mechanisms behind conditions like alopecia.

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Active Anti-Alopecia Chemical Identification of Merremia Peltata Leaves and Computational Study Toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation

research Active Antialopecia Chemical Identification of Merremia peltata Leaves and Computational Study toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation

4 citations , August 2022 in “The Scientific World Journal”

Merremia peltata leaf extract, particularly the bufotalinin compound, shows potential for treating hair loss.

Anti-Alopecia Activity of Coumarin Derivatives from Merremia Peltata Leaves and Their Binding to Androgen Receptors: A Molecular Study

research Anti-Alopecia Activity of Coumarin Derivatives Isolated from Merremia peltata Leaves and Computational Study of Their Binding to Androgen Receptors Using Molecular Docking and Molecular Dynamic Simulation

2 citations , April 2023 in “Pharmaceuticals”

Scopolin and scopoletin from Merremia peltata leaves may help treat hair loss and showed promising results in rabbit tests.

Repurposing FDA Approved Drugs for Psoriasis Indications Through Integrated Molecular Docking, One-SVM Algorithm, and Molecular Dynamics Simulation Approaches

research Repurposing FDA approved drugs for psoriasis indications through integrated molecular docking, one-SVM algorithm, and molecular dynamics simulation approaches

July 2025 in “Scientific Reports”

Pioglitazone, Trimipramine, and Dimetindene may be repurposed to treat psoriasis.

Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study

research Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study

November 2023 in “Life”

Eriocitrin and silymarin might be effective for hair loss treatment and need more research.

research Computer-Aided Designing Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase Combined Molecular Docking and Molecular Dynamics Simulation

9 citations , August 2023 in “Molecules”

Two peptides, RMYYY and VMYMI, may be effective anti-inflammatory drugs.

research Discovery of novel 5α-reductase type II inhibitors by pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulations

5 citations , January 2014 in “Molecular Simulation”

A new compound may treat benign prostatic hyperplasia better than finasteride.

Mechanism of Astragaloside A Against Lung Adenocarcinoma Based on Network Pharmacology Combined with Molecular Dynamics Simulation Technique

research Mechanism of astragaloside A against lung adenocarcinoma based on network pharmacology combined with molecular dynamics simulation technique

April 2025 in “Scientific Reports”

Astragaloside A may help fight lung cancer by targeting specific proteins.

Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

research Exploring the Mechanism of Platycladi Cacumen in Intervening Androgenetic Alopecia Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

December 2025

Platycladi Cacumen may help treat hair loss by targeting specific proteins and pathways.

research Exploring the mechanism of Platycladi Cacumen in intervening androgenetic alopecia based on network pharmacology, molecular docking, and molecular dynamics simulation

February 2026 in “Scientific Reports”

Platycladi Cacumen may help treat hair loss by affecting certain biological pathways.

Cryo-EM and Molecular Dynamics of TRPV3 Channel in Activated State Reveal Structural Features Implicated in Severe Itch and Hyperkeratosis

research 738 Cryo-EM and molecular dynamics of TRPV3 channel in activated state reveal structural features implicated in severe itch and hyperkeratosis

April 2023 in “The journal of investigative dermatology/Journal of investigative dermatology”

The TRPV3 channel structure changes linked to severe itch and hyperkeratosis were identified using cryo-EM.

research Effects on Steroid 5-Alpha Reductase Gene Expression of Thai Rice Bran Extracts and Molecular Dynamics Study on SRD5A2

14 citations , April 2021 in “Biology”

Thai rice bran extracts, especially from Tubtim Chumphae rice, can significantly reduce the activity of hair loss genes, with x-tocopherol showing potential as an anti-hair loss product.

Exploring the Potential Role of Hydroxytyrosol in Androgenetic Alopecia: An Integrated Bioinformatics and Molecular Simulation Study

research Exploring the Potential Role of Hydroxytyrosol in Androgenetic Alopecia: An Integrated Bioinformatics and Molecular Simulation Study

May 2026 in “International Journal of Molecular Sciences”

Hydroxytyrosol may help treat hair loss by reducing inflammation and oxidative stress.

research ATOMISTIC CHARACTERIZATION OF HEALTHY AND DAMAGED HAIR SURFACES: A MOLECULAR DYNAMICS STUDY OF FATTY ACIDS ON PROTEIN LAYER

June 2024 in “ChemBioChem”

Replenishing free 18-MEA can help restore damaged hair surfaces.

research Caffeic acid N-[3,5-bis(trifluoromethyl)phenyl] amide as a non-steroidal inhibitor for steroid 5α-reductase type 1 using a human keratinocyte cell-based assay and molecular dynamics

December 2022 in “Scientific Reports”

Compound 4 is a promising treatment for hair loss with low toxicity.

research Network pharmacology, molecular docking, and dynamics reveal the mechanisms of Hejie Shengfa Decoction against alopecia areata

January 2026 in “Medicine”

Hejie Shengfa Decoction may help treat alopecia areata by promoting hair growth and reducing inflammation, but more safety studies are needed.

Review of Human Hair Follicle Biology: Dynamics of Niches and Stem Cell Regulation for Possible Therapeutic Hair Stimulation for Plastic Surgeons

research Review of Human Hair Follicle Biology: Dynamics of Niches and Stem Cell Regulation for Possible Therapeutic Hair Stimulation for Plastic Surgeons

22 citations , October 2018 in “Aesthetic Plastic Surgery”

Understanding hair follicle biology and stem cell control could lead to new hair loss treatments.

research Hair keratin molecular dynamics models

March 2016 in “RepositóriUM (Universidade do Minho)”

Molecular dynamics simulations help understand keratin's properties and predict hair's response to treatments.

research Hair keratin molecular dynamics studies

December 2016 in “RepositóriUM (Universidade do Minho)”

Simulations of hair keratin help improve disease treatment and cosmetic products.

research Keratins and lipids in ethnic hair

55 citations , January 2013 in “International Journal of Cosmetic Science”

African hair's keratin structure is influenced by its higher lipid content.

research Insights learned from L457(3.43)R, an activating mutant of the human lutropin receptor

17 citations , October 2006 in “Molecular and Cellular Endocrinology”

The L457(3.43)R mutation in the human lutropin receptor causes increased activity and hormone insensitivity, leading to precocious puberty.

Computational Drug Discovery of Potential 5α-Reductase Phytochemical Inhibitors and Hair Growth Promotion Using In Silico Techniques

research Computational drug discovery of potential 5α-reductase phytochemical inhibitors and hair growth promotion using in silico techniques

May 2025 in “Frontiers in Bioinformatics”

Jamogenin from plants may help hair growth and is a potential alternative to finasteride.

research In Silico Characterization and Analysis of Clinically Significant Variants of Lipase-H (LIPH Gene) Protein Associated with Hypotrichosis

May 2023 in “Pharmaceuticals”

Three specific mutations in the LIPH gene can cause hair loss by damaging the protein's structure and function.

Exploring the Effects of Wetting and Free Fatty Acid Deposition on a Hair Fiber Surface Model Incorporating Keratin Associated Protein 5-1

research Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

November 2022

Water and fatty acids affect hair's surface differently based on hair damage, and models can help understand hair-cosmetic interactions.

research Understanding the formation mechanism of drug-polymer inclusion complex by structure elucidation and theoretical calculation

October 2023

The research found how certain drugs and polymers form stable complexes, which could help develop new pharmaceutical forms.

research Theoretical investigation on the construction of hair follicle membranes and the transdermal drug delivery mechanisms of JAK inhibitors via distinct pathways

February 2026 in “Colloids and Surfaces A Physicochemical and Engineering Aspects”

JAK inhibitors can enter the skin through hair follicles using a unique pathway.

research Multiscale modelling of human hair

49 citations , June 2004 in “Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences”

Human hair becomes weaker and stretches more easily at higher temperatures.

research A possible solution for hair loss by inhibiting corticotropin-releasing factor (CRF) receptor from traditional Chinese medicine

4 citations , September 2013 in “Journal of biomolecular structure and dynamics/Journal of biomolecular structure & dynamics”

Caribine from traditional Chinese medicine may help treat hair loss.

research In silico screening of effective inhibitor of 5α-reductase type 1 for androgenic alopecia treatment

1 citations , December 2021 in “Natural Product Research”

β-sitosterol and brassicasterol may help treat hair loss.

research Mechanism of Laccase-assisted Tyrosine Grafting on Keratin using BSA as a Model Protein

October 2021 in “Authorea (Authorea)”

New hair perming method using tyrosine is gentler and can be done with a blow-dryer.

Bioactive Metabolites of Edible Mushrooms Efficacious Against Androgenic Alopecia: Targeting SRD5A2 Using Computational Approach

research Bioactive metabolites of edible mushrooms efficacious against androgenic alopecia: Targeting SRD5A2 using computational approach

November 2022 in “Journal of Herbal Medicine”

Certain compounds found in edible mushrooms may help treat hair loss.