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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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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 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.

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

research Active Anti-Alopecia 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 from Merremia Peltata Leaves and Their Binding to Androgen Receptors: A Molecular Study

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.

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 Molecular Modeling of Hair Keratin/Peptide Complex: Using MM-PBSA Calculations to Describe Experimental Binding Results

14 citations, January 2012 in “Proteins”

Electrostatic interactions mainly stabilize the binding of peptides to hair keratin.

research Molecular Insights Into the Formation of Drug-Polymer Inclusion Complex

October 2023

The research shows how certain drugs can form stable structures with polymers, which is important for making new pharmaceuticals.

research Antifungal Activity and Hair Growth Stimulation of Purple Sweet Potato Leaf Fraction (Ipomoea Batatas) and Its Molecular Mechanism Through Androgen Receptor Inhibition

May 2024 in “Pharmacia/Farmaciâ”

Purple sweet potato leaf extracts can help treat hair loss and fungal infections.

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.

research A Possible Solution for Hair Loss by Inhibiting Corticotropin-Releasing Factor 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 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 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 a 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 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.

research Bioprospecting of Potential Inhibitors of 5alpha Reductase 2 from Relevant Ethno-Pharmacological Plants via In Silico Techniques

May 2024 in “Scientific African”

Three natural compounds from Ghanaian plants may help treat BPH and alopecia.

research Unveiling the Potential of Sansevieria Trifasciata Prain Fraction for the Treatment of Androgenetic Alopecia by Inhibiting Androgen Receptors Based on LC-MS/MS Analysis and In-Silico Studies

July 2022 in “Molecules”

Sansevieria trifasciata Prain shows promise for treating hair loss by inhibiting androgen receptors.

research Complex Nanoemulsion for Vitamin Delivery: Droplet Organization and Interaction with Skin Membranes

14 citations, November 2021 in “Nanoscale”

The research shows how a specially structured nanoemulsion delivers vitamins A and E through the skin.

research Insights on the Mechanical Behavior of Keratin Fibrils

13 citations, May 2016 in “International journal of biological macromolecules”

Keratin's mechanical properties are influenced by hydrogen bonds and secondary structure, and can be improved with the SPD-2 peptide.

research Discovering the Potential of Natural Remedies in Post COVID-19 Complications Based on In Silico Techniques

June 2022 in “Organic communications”

Natural compounds, especially Withaferin-A, may help treat post-COVID-19 complications, but some may have side effects.

research Computational Screening of Repurposed Drugs and Natural Products Against SARS-CoV-2 Main Protease as Potential COVID-19 Therapies

January 2020 in “arXiv (Cornell University)”

Some existing drugs and natural products might work against COVID-19 by targeting the virus's main protease.

research Structure-Guided Manipulation of the Regioselectivity of the Cyclosporine A Hydroxylase CYP-sb21 from Sebekia Benihana

3 citations, July 2020 in “Synthetic and Systems Biotechnology”

Scientists improved an enzyme to better produce a hair growth-promoting chemical from an immunosuppressant.

Logic-Based Modeling and Drug Repurposing for the Prediction of Novel Therapeutic Targets and Combination Regimens Against E2F1-Driven Melanoma Progression

research Logic-Based Modeling and Drug Repurposing for the Prediction of Novel Therapeutic Targets and Combination Regimens Against E2F1-Driven Melanoma Progression

1 citations, November 2023 in “BMC chemistry”

Tadalafil and Finasteride may help treat aggressive melanoma.

research Adsorption of Diclofenac and PFBS on Hair Keratin Dimer

October 2023 in “arXiv (Cornell University)”

Human hair keratins might be good for filtering out harmful substances like diclofenac and PFBS from water.

research Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method

June 2023 in “Molecules”

The new method provides more accurate vibrational frequencies for drug molecules than traditional models.

research Drug Repurposing Against KRAS Mutant G12C: A Machine Learning, Molecular Docking, and Molecular Dynamics Study

December 2022 in “International Journal of Molecular Sciences”

Afatinib, neratinib, and zanubrutinib could be effective against KRASG12C-mutant tumors.

research Molecular Modeling and Structural Characterization of a High Glycine–Tyrosine Hair Keratin Associated Protein

16 citations, January 2017 in “Physical chemistry chemical physics/PCCP. Physical chemistry chemical physics”

The 3D structure of a key hair protein was modeled, revealing specific helical structures and stabilization features.

Anti-Alopecia Activity of Alkaloids from Noni Fruit Against Dihydrotestosterone-Induced Male Rabbits and Its Molecular Mechanism: In Vivo and In Silico Studies

research Anti-Alopecia Activity of Alkaloids from Noni Fruit Against Dihydrotestosterone-Induced Male Rabbits and Its Molecular Mechanism: In Vivo and In Silico Studies

1 citations, December 2022 in “Pharmaceuticals”

Noni fruit extract, specifically the FEA-3 sub-fraction, can increase hair growth and reduce baldness in male rabbits, potentially acting like common hair loss treatments.