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

Abdurrahman, Syawal; Ruslin, Ruslin; Hasanah, Aliya Nur; Mustarichie, Resmi; Ifaya, Mus

doi:10.1155/2022/1123047

Cited by 6 publications

(3 citation statements)

References 23 publications

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“…Meanwhile, the average RMSD fluctuations for each system, namely Docosahexaenoic acid, eicosapentaenoic acid, and heneicosapentaenoic acid, were 0.672, 0.437 and 0.650, respectively. The average RMSD showed that (eicosapentaenoic acid) had the lowest fluctuation, which indicates that the ligand has reached a stable conformation that binds to the protein (Abdurrahman et al 2022). This study aligns with other research that has demonstrated the stability of omega-3 molecules, including docosahexaenoic acid (DHA), docosapentaenoic acid (DPA), and heneicosapentaenoic acid (HPA), using the molecular dynamics modeling approach.…”

Section: Molecular Dynamic Simulationsupporting

confidence: 84%

Molecular dynamic of omega-3 compounds as an anti-obesity agent into GPR-120 receptor

Musfiroh,

Megawati,

Diah Herawati

et al. 2023

PHAR

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Obesity is a cause of comorbid diseases such as type 2 diabetes mellitus, dyslipidemia, hypertension which is based on low-level chronic inflammation. The GPR-120 receptor plays a role in insulin sensitization which is related to diabetes mellitus which is a comorbid obesity. Omega-3 fatty acids are believed to possess anti-inflammatory properties, hence potentially serving as a preventive measure against obesity-related comorbidities. The aim of this study is to do a stability analysis of the binding affinity between nine specific chemicals derived from omega-3 and the active site of the human GPR120 receptor using molecular dynamics simulations. Docking analysis was performed using Discovery Studio Visualizer, AutoDock Tools 1.5.6, and molecular dynamic simulation with AMBER 16. In this study, we used neurotensin 8–13 as a natural ligand to bind with the neurotensin receptor. Based on the neurotensin receptor docking results, the ΔG values for the following compounds are close to the values for neurotensin 8–13 -6.41 kcal/mol; docosahexaenoic acid -8.96 kcal/mol; eicosapentaenoic acid -7.41 kcal/mol; and heneicosapentaenoic acid -6.34 kcal/mol. Neurotensin 8–13 forms hydrogen bonds with TYR146, ARG213, and PHE344 of the neurotensin receptor, whereas docosahexaenoic acid forms hydrogen bonds with TYR146. Meanwhile, the average RMSD fluctuations for each system, namely docosahexaenoic acid, eicosapentaenoic acid, and heneicosapentaenoic acid, were 0.672, 0.437, and 0.650, respectively. The SASA of the neurotensin receptor-ligand complex showed similar fluctuations, with the average values for docosahexaenoic acid, eicosapentaenoic acid, and heneicosapentaenoic acid being 230.40, 229.89, and 230.20 nm2.

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Section: Molecular Dynamic Simulationsupporting

confidence: 84%

Molecular dynamic of omega-3 compounds as an anti-obesity agent into GPR-120 receptor

Musfiroh,

Megawati,

Diah Herawati

et al. 2023

PHAR

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“…The drid box coordinates used were x =-75.83, y = 162.36, and z = 8.7541 with npts values of 50 × 50 × 50, respectively. The docking results were analyzed and visualized on the ligand-receptor interactions using BIOVIA Discovery Studio 2017 [25]. In addition, analysis of ketoconazole as a control was carried out to compare the binding strength and interaction of lanosterol 14-alpha demethylase from Malassezia with the test ligand in the form of a compound found in the genus albizia.…”

Section: Molecular Docking Simulationmentioning

confidence: 99%

The Potential of Langir (Albizia Saponaria Lour.) Stem Bark as Anti-Dandruff: In Silico and in Vitro Studies

et al. 2022

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Objective: Dandruff is a scalp problem that occurs in almost all people in the world. The main cause of dandruff is the growth of fungus on the scalp. This study aims to evaluate the antifungal activity of the Langir bark against Malassezia furfur, in vitro and in silico. Methods: In vitro testing was carried out using the agar diffusion method with paper disks to calculate the inhibition zones of the Langir stem bark extract and fractions, while the in silico test was carried out using the molecular docking method using Lanosterol 14-alpha demethylase receptors with a homology model using 5 compounds from the genus Albizia as ligands. Results: Antifungal activity of Langir bark extract showed significant activity in all concentrations (5-20%), and also for all fractions (p<0.05). However, the water fraction had better activity than others, with an inhibition zone of 17.33 mm at a concentration of 15% and 18.67 mm at a concentration of 20%, while the positive control (ketoconazole 1%) had an inhibition zone of 16.67 mm. Furthermore, the in silico test revealed that the 5 metabolites in Langir plant provide better binding energy than ketoconazole (-10.1 kcal/mol), namely, Tamarixetin 3-rutinoside (-10.7 kcal/mol), Quercetin 3-rhamnosyl-galactoside (-10.4 kcal/mol), Albiziasaponin A (-11.6 kcal/mol), Albiziasaponin C (-11.9 kcal/mol) and Albiziasaponin D (-11.9 kcal/mol). Conclusion: The water fraction of Langir bark has activity in inhibiting the growth of M. furfur so that it can be developed as a therapeutic alternative for anti-dandruff.

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“…According to ethnobotany, this plant has been used by the Konawe people, Kendari city, Southeast Sulawesi, eastern Indonesia to treat dandruff and hair growth [10]. Based on the docking results for androgen receptors, in silico studies have shown that the terpenoid and steroid chemicals found in M. peltata leaves exhibit anti-alopecia activity [11]. In vivo studies on the growth of rabbit hair revealed that a 30% concentration of the ethanol extract of M. peltata leaf had good effectiveness and activity regarding hair growth.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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Alopecia is a condition in which hair on the scalp or other areas of the body is lost or falls out excessively. Nutritional deficiency causes blood flow to the head to decrease causing the hormone testosterone to be changed by the enzyme 5-α-reductase to dihydrotestosterone, which inhibits the growth phase and accelerates the death phase. One of the methods developed to treat alopecia is through inhibition of the 5-α-reductase enzyme, which converts testosterone to its more potent metabolite, dihydrotestosterone (DHT). Ethnomedicinally, Merremia peltata leaf is used by the people of Sulawesi as a remedy for baldness. Therefore, in this research, an in vivo study was conducted on rabbits to determine the anti-alopecia activity of M. peltata leaf compounds. The structure of the compounds isolated from the M. peltata leaf ethyl acetate fraction was determined by analysis of NMR and LC-MS data. An in silico study was then carried out using minoxidil as a comparison ligand; scopolin (1) and scopoletin (2) isolated from M. peltata leaf were identified as anti-alopecia compounds by predicting docking, simulating molecular dynamics and predicting absorption, distribution, metabolism, excretion, and toxicology (ADME-Tox). Compounds 1 and 2 had a better effect on hair growth compared to positive controls, and NMR and LC-MS analysis showed that they had comparable binding energies to receptors in the molecular docking interaction study: −4.51 and −4.65 kcal/mol, respectively, compared to −4.8 kcal/mol for minoxidil. Molecular dynamics simulation analysis with the parameters binding free energy calculated using the MM-PBSA method and complex stability based on SASA, PCA, RMSD, and RMSF showed that scopolin (1) has a good affinity for androgens receptors. The ADME-Tox prediction for scopolin (1) showed good results for the parameters of skin permeability, absorption and distribution. Therefore, scopolin (1) is a potential antagonist to androgen receptors and could be useful in the treatment of alopecia.

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

Cited by 6 publications

References 23 publications

Molecular dynamic of omega-3 compounds as an anti-obesity agent into GPR-120 receptor

Molecular dynamic of omega-3 compounds as an anti-obesity agent into GPR-120 receptor

The Potential of Langir (Albizia Saponaria Lour.) Stem Bark as Anti-Dandruff: In Silico and in Vitro Studies

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

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