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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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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.

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.

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.

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.

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