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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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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.

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 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.

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 Biomimetics Through Bioconjugation of 16-Methylheptadecanoic Acid to Damaged Hair for Hair Barrier Recovery

April 2024 in “Research Square (Research Square)”

16-MHA can restore the barrier and moisture of damaged hair, making it similar to undamaged hair.

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 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.

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 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.

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 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 Two-Ligand Priming Mechanism for Potentiated Phosphoinositide Synthesis Is an Evolutionarily Conserved Feature of Sec14-Like Phosphatidylinositol and Phosphatidylcholine Exchange Proteins

25 citations, July 2016 in “Molecular biology of the cell”

A protein in plants needs to bind two lipids to help with root hair growth, and this process is similar across different plant species.

research Immunological And Some Biological Biomarkers Investigation In Patients With Systemic Lupus Erythematosus

March 2022

No single biomarker is reliable enough for diagnosing and assessing SLE.

research Long-Acting Microneedle Formulations

1 citations, August 2023 in “Advanced Drug Delivery Reviews”

Microneedles are promising for long-acting drug delivery and can improve patient compliance, but more data is needed to confirm their effectiveness.

research Homogenization Theory Captures Macroscopic Flow Discontinuities Across Janus Membranes

September 2023 in “Journal of Fluid Mechanics”

The homogenization theory effectively describes how flow behaves differently across asymmetric membranes.

research Hair for Brain Trade-Off: A Metabolic Bypass for Encephalization

3 citations, September 2014 in “SpringerPlus”

Human hair loss may have evolved to help increase brain size.

research Drug Repositioning: Current Approaches and Their Implications in the Precision Medicine Era

42 citations, January 2018 in “Expert review of precision medicine and drug development”

Drug repositioning is becoming more targeted and efficient with new technologies, offering personalized treatment options and growing interest in the field.

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.

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 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 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 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 Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity

15 citations, January 2014 in “Medicinal chemistry”

Some new isatin compounds could be strong cancer-fighting drugs because they fit well in cancer-related proteins and have good drug-like properties.

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.

The Possible Implication of the S250C Variant of the Autoimmune Regulator Protein in a Patient with Autoimmunity and Immunodeficiency: In Silico Analysis Suggests a Molecular Pathogenic Mechanism for the Variant

research The Possible Implication of the S250C Variant of the Autoimmune Regulator Protein in a Patient with Autoimmunity and Immunodeficiency: In Silico Analysis Suggests a Molecular Pathogenic Mechanism for the Variant

11 citations, July 2014 in “Gene”

The S250C variant in a gene may cause autoimmunity and immunodeficiency by impairing protein function.

research Distribution and Localization of Hydrophobic and Ionic Chemical Groups at the Surface of Bleached Human Hair Fibers

36 citations, October 2014 in “Langmuir”

Bleaching hair removes its protective top layer and exposes more hydrophilic groups, changing its chemical surface and affecting how it interacts with products.

research The Role of 3Rs in the Age of One Health: Where We Are and Where We’re Going

October 2023 in “Biomedical science and engineering”

Innovative methods are reducing animal testing and improving biomedical research.