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Glossary Molecular 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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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”

This study found that the peptides RMYYY and VMYMI displayed stronger binding energy and more frequent interactions with HPGDS compared to the native inhibitor, suggesting potential as future therapeutic 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”

This study discovered a potential new 5α-reductase type II inhibitor with higher predicted activity than finasteride, suggesting it as a promising candidate for treating benign prostatic hyperplasia.

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”

This study found that bufotalinin, derived from Merremia peltata leaves, may enhance hair growth by acting as a potential androgen receptor antagonist in rabbits.

HPLC Characterization, Molecular Docking, QSAR and Molecular Dynamics Simulation of Alstonia Boonei Phytochemical Analogs as Potent 5-Alpha Reductase Inhibitors

research HPLC characterization, molecular docking, QSAR and molecular dynamics simulation of Alstonia boonei phytochemical analogs as potent 5-alpha reductase inhibitors

2 citations , July 2025 in “Discover Chemistry.”

This study explored the optimization of phytochemicals from Alstonia boonei to develop potential 5-alpha reductase inhibitors for Benign Prostatic Hyperplasia, finding promising analogs with enhanced binding affinity and stability compared to Finasteride, warranting further experimental validation.

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”

This study evaluated the anti-alopecia activity of compounds from Merremia peltata leaf in rabbits and found that scopolin has a promising effect on hair growth and androgen receptor affinity, potentially offering a new treatment option for alopecia.

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”

In this study, researchers explored drug repurposing as a potential strategy for treating psoriasis and identified Pioglitazone, Trimipramine, and Dimetindene as promising candidates for this indication, based on molecular docking and predictive algorithms.

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”

In this study using a virtual screening approach, eriocitrin and silymarin were identified as potent flavonoid compounds that strongly and stably interacted with 5α-reductase type II, suggesting potential development as novel treatments for androgenic alopecia.

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”

This study explores how Astragaloside A from traditional Chinese medicine may combat lung adenocarcinoma by regulating key signaling molecules like STAT3 and AKT, using techniques such as network pharmacology and molecular docking to understand its mechanisms in cellular models.

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

February 2026 in “Scientific Reports”

This study predicted that key components of Platycladi Cacumen, such as quercetin and apigenin, may have stable binding interactions with targets involved in androgenetic alopecia.

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

December 2025

This study investigated the mechanisms of Platycladi Cacumen in treating androgenetic alopecia, identifying potential key components and targets but found no specific targets or regulatory mechanisms.

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”

This study found that ethanol extract of Tubtim Chumphae rice bran downregulates SRD5A gene expression, similarly to finasteride, suggesting potential use 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”

This study suggests that hydroxytyrosol may influence inflammation and oxidative stress pathways in androgenetic alopecia, particularly through interaction with the PTGS2 gene, warranting further experimental validation.

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

June 2024 in “ChemBioChem”

This study's simulations suggest that replenishing free 18‐MEA could restore damaged hair surface properties, highlighting the importance of optimal fatty acid spacing for maintaining hair integrity.

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”

This study found that caffeic acid amide derivative, compound 4, effectively inhibited steroid 5α-reductase type 1 in vitro, suggesting potential for development as a treatment for androgenic alopecia.

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”

This study suggests that structural changes in the TRPV3 channel are linked to severe skin conditions like Olmsted syndrome, with differences observed between heat-activated and resting states.

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

January 2026 in “Medicine”

This study suggests that Hejie Shengfa Decoction may help treat alopecia areata by influencing immune and inflammatory pathways, regulating apoptosis, and enhancing the follicular microenvironment.

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”

This review discusses the latest understanding of androgenetic alopecia, including stem cell niches in hair follicles, and highlights emerging treatments like growth factors and platelet-rich plasma without new clinical findings.

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 Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics

15 citations , June 2016 in “Computers in Biology and Medicine”

This study's simulation found that Ascorbyl Tetraisopalmitate penetrates more efficiently through the skin's stratum corneum than via the infundibulum, following different pathways and dynamics in each membrane.

Exploring the Mechanism of Stigmasterol Against Androgenetic Alopecia Using Geometry Optimization, Network Pharmacology, Molecular Docking, and Molecular Dynamics Studies

research Exploring the mechanism of stigmasterol against androgenetic alopecia using geometry optimization, network pharmacology, molecular docking, and molecular dynamics studies

May 2026 in “Scientific Reports”

This study explored the potential of stigmasterol as a treatment for androgenetic alopecia through various simulation techniques, finding promising interactions with key genes involved in hair loss, but further experimental validation is needed before clinical application.

Molecular Docking and Dynamics Analysis of Phytochemicals from Nutmeg Fruit on Androgen Receptor as Anti-Alopecia Therapy

research Molecular Docking and Molecular Dynamics Analysis of Phytochemical Compounds from Nutmeg Fruit (Myristica fragrans Houtt.) on Androgen Receptor (4K7A) as Anti-Alopecia Therapy

December 2025 in “Fullerene Journal of Chemistry”

This study investigated the potential of nutmeg-derived phytochemicals as anti-alopecia agents using molecular docking and simulations, finding that geranylgeraniol exhibited significant binding stability and potential efficacy against androgenetic alopecia comparable to finasteride and superior to minoxidil.

research Structural Stability of Wild Type and Mutated α-Keratin Fragments: Molecular Dynamics and Free Energy Calculations

40 citations , September 2004 in “Biomacromolecules”

In this study, molecular dynamics simulations indicated that the Glu413Lys mutation in human hair keratin significantly affects the stability of coiled coil structures, whereas Glu413Asp showed no impact on stability.

research Keratins and lipids in ethnic hair

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

In this study, researchers found that higher concentrations of internal lipids in African hair may influence its keratin structure, as observed through various analytical methods.

research Multiscale modelling of human hair

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

This study developed a multiscale model to understand human hair fiber mechanics and found that the yield stress decreases linearly with temperature, supported by both simulations and experimental stretching of hair fibers.

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”

This study found that the L457(3.43)R mutation in the human luteinizing hormone receptor increases phosphodiesterase activity, reducing hormonal response despite elevated basal cAMP levels.

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”

This study suggests that caribine may enhance the interaction between CRFR and maltose binding protein, potentially offering a new approach for treating 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”

In this study, in silico screening and molecular simulations identified β-sitosterol and brassicasterol as stable potential inhibitors of 5α-reductase1, suggesting they could be explored for androgenic alopecia treatment.

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”

Using molecular dynamics simulations, this study explored the uptake processes of JAK inhibitors on stratum corneum and hair follicle membranes, revealing a unique interaction mechanism in the hair follicle and offering insights into transdermal drug delivery pathways.

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”

This study used computational methods to identify six molecules, with jamogenin being particularly promising, that effectively bind to and inhibit the enzyme linked to male pattern hair loss, suggesting these compounds could be explored further for hair growth potential.

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

October 2023

This study investigated the molecular mechanisms behind the formation of drug-polymer inclusion complexes and found that carbamazepine can self-assemble into stable channel structures without guest polymers, unlike griseofulvin, which requires guest molecules for structural stability.