Computational analysis of marine algal compounds for obesity management against pancreatic lipase
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Published on: October 1, 2013
Lavanya Prabhakar1, Davis G Dicky John1, Satya Ranjan Singh2
1Department of Bioinformatics, Sri Ramachandra Institute of Higher Education and Research (DU), Chennai, Tamil Nadu, India.
Abstract:
Obesity is considered a global crisis because of its increased risk factors triggered by lifestyle changes. The prevalence of this condition is increasing at an alarming rate, giving rise to development of novel drugs. Pancreatic lipase possesses higher efficacy in inhibiting this condition among the other drug targets. In this study, virtual screening of 126 plant-derived anti-obesity compounds and 1110 marine algal compounds from seaweed metabolite database were screened and targeted against pancreatic lipase and ranked based on their binding affinity values. A total of 530 compounds that possessed best docked scores of less than -6 kcal/mol were checked for Lipinski's properties through Swiss ADME. Furthermore, these compounds were subjected to toxicity prediction using PROTOX II server. As much as 38 compounds were found to be non-toxic and were subjected to molecular docking analysis. Based on the binding energy, the following compounds RG012 (-10.15 kcal/mol), LIG42 (-9.7 kcal/mol), BC010 (-8.47 kcal/mol), RL073 (-8.2 kcal/mol), and LIG46 (-8.03 kcal/mol) were selected exhibiting higher binding affinity when compared to the standard drug (Orlistat) and hence these compounds were subjected to molecular dynamics simulation using GROMACS. BC010 complex revealed a stable interaction within the binding pocket and the binding free energy is -158.208 kJ/mol which is higher when compared to other complexes in 100 ns simulation. BC010 ((7S,11S,12S,14R)-4',14-dimethoxyamentol) from brown algae Cystophora fibrosa could be considered as a potential drug candidate to suppress obesity by inhibiting pancreatic lipase.Communicated by Ramaswamy H. Sarma.
Insights
Researchers screened marine algal compounds for anti-obesity properties. BC010, a compound from brown algae, showed stable interaction and potential as a drug candidate by inhibiting pancreatic lipase.
Area of Science:
- Pharmacology
- Marine Biotechnology
- Computational Chemistry
Background:
- Obesity is a global health crisis driven by lifestyle changes.
- Novel anti-obesity drug development is crucial due to rising prevalence.
- Pancreatic lipase is a key target for obesity pharmacotherapy.
Purpose of the Study:
- To virtually screen marine algal compounds for pancreatic lipase inhibition.
- To identify potential anti-obesity drug candidates from seaweed metabolites.
- To evaluate the efficacy and safety of selected compounds.
Main Methods:
- Virtual screening of 126 plant-derived and 1110 marine algal compounds against pancreatic lipase.
- Lipinski's rule-of-five assessment using Swiss ADME.
- Toxicity prediction via PROTOX II server.
- Molecular docking and molecular dynamics simulations using GROMACS.
Main Results:
- 530 compounds met initial docking score criteria (< -6 kcal/mol).
- 38 non-toxic compounds were identified for further analysis.
- BC010 exhibited strong binding affinity (-8.47 kcal/mol) and stable interaction (binding free energy -158.208 kJ/mol) in simulations.
- BC010 demonstrated superior binding compared to the standard drug Orlistat.
Conclusions:
- BC010 ((7S,11S,12S,14R)-4',14-dimethoxyamentol) from brown algae *Cystophora fibrosa* is a promising anti-obesity drug candidate.
- Inhibition of pancreatic lipase by BC010 offers a potential therapeutic strategy for obesity.
- Further research and development of BC010 are warranted.
