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Published on: July 26, 2017
Marine phycocompound screening reveals a potential source of novel senotherapeutics
Rahagir Salekeen1, Joydip Barua1, Punam Rani Shaha1
1Biotechnology and Genetic Engineering Discipline, Life Science School, Khulna University, Khulna, Bangladesh.
Abstract:
Cells undergo a controlled and systematic cycle of growth, replication and death. However, the integrity of this process gradually declines, leading to accumulation of senescent cells, a major hallmark of biological ageing. Dietary algae, particularly marine algae, have been long reported to exert anti-ageing benefits as cosmeceuticals and nutraceuticals with limited understanding of the molecular mechanisms underlying their activity. In this study, we have incorporated 1,202 previously reported bioactive small phycocompounds and subjected them to cheminformatic queries to assess these interactions. In-silico ADMET, 2-phase docking, metabolic pathway interaction and molecular dynamics simulations reveal multiple marine phycocompounds to have safe and effective senolytic potentials. We employed a novel deep convolutional neural network driven screening approach to identify (2R*, 3S*, 6R*, 7S*, 10R*, 13R*)-7,13-Dihydroxy-2,6-cyclo-1(9),14-xenicadiene-18,19-dial derived from Dilophus Fasciola, Laurendecumenyne A from Laurencia decumbens and 4-Bromo-3-ethyl-9-[(2E)-2-penten-4-yn-1-yl]-2,8-dioxabicyclo[5.2.1]decan-6-ol from Laurencia sp. to be potent inhibitors of multiple target senescent-cell anti-apoptotic pathway proteins. We simulated the best overall target inhibitors, specific protein inhibitors and molecular pathway regulators with each target protein and found stable interactions with minimum deviations (mean RMSD = 0.17 ± 0.01 nm) and gyrations (mean Rg = 1.64 ± 0.16 nm) of the simulated protein-compound complexes. Finally, molecular mechanics calculation suggests potent (mean ΔG = -69.56 ± 27.19 kCal/mol) and frequent hydrophobic interactions between the top performing marine phycocompounds and target proteins.
Insights
Marine algae compounds show promise as senolytics, targeting senescent cell pathways to combat aging. Computational methods identified specific compounds from Dilophus Fasciola and Laurencia species as potent inhibitors of anti-apoptotic proteins.
Area of Science:
- Biochemistry and Molecular Biology
- Computational Chemistry
- Aging Research
Background:
- Cellular senescence, characterized by the accumulation of senescent cells, is a hallmark of biological aging.
- Marine algae are recognized for potential anti-aging properties, but their underlying molecular mechanisms remain largely unexplored.
- Understanding these mechanisms is crucial for developing effective anti-aging interventions.
Purpose of the Study:
- To investigate the senolytic potential of bioactive small phycocompounds from marine algae.
- To identify specific marine phycocompounds that can inhibit senescent cell anti-apoptotic pathways.
- To elucidate the molecular interactions between these compounds and their protein targets.
Main Methods:
- Utilized cheminformatics to analyze 1,202 previously reported bioactive small phycocompounds.
- Performed in-silico ADMET, 2-phase docking, metabolic pathway interaction, and molecular dynamics simulations.
- Employed a deep convolutional neural network for screening and identified lead compounds.
Main Results:
- Identified several marine phycocompounds with safe and effective senolytic potentials.
- Discovered specific compounds, including Laurendecumenyne A, to be potent inhibitors of senescent-cell anti-apoptotic pathway proteins.
- Simulations revealed stable interactions between top phycocompounds and target proteins, with significant hydrophobic interactions.
Conclusions:
- Marine phycocompounds, particularly those from Dilophus Fasciola and Laurencia species, exhibit significant senolytic activity.
- These compounds offer a promising avenue for developing novel anti-aging cosmeceuticals and nutraceuticals.
- Further research into these phycocompounds could lead to targeted therapies for age-related diseases.
