Anti-atherosclerotic potential of fatty acids in Chlorella vulgaris via inhibiting the foam cell formation: An in silico study

Background: WHO in 2019 announced that atherosclerosis is included in the top leading cause of mortality, which is more than 32% of deaths worldwide. The most common early symptom of atherosclerosis is the formation of foam cells inside blood vessel wall. Fatty acids from Chlorella vulgaris have the potential to inhibit foam cell formation. The purpose of this study is to analyze the inhibitory activity of fatty acids from C. vulgaris towards various proteins involved in foam cell formation.Methods: The fatty acids content of C. vulgaris was determined based on previous research. The molecular samples of fatty acids and proteins including CETP, LOX1, ACAT1, and CD36 were obtained from the PubChem and RCSB PDB databases. Drug-likeness and probable activity screening were conducted using the SWISS ADME and PASS Online web servers. Molecular docking was performed using AutoDock Vina, which is integrated into the PyRx software.Results: All fatty acids comply with the Lipinski rule of five. Thirteen fatty acids were predicted to have anti-atherosclerosis activity based on PASS online screening: myristoleic acid, hexadecadienoic acid, linolenic acid, palmitoleic acid, linoleic acid, heptadecenoic acid, oleic acid, eicosadienoic acid, nonadecenoic acid, gadoleic acid, heneicosanoic acid, brassidic acid, and nervonic acid. Molecular docking simulation results showed that Nervonic acid binds to CETP, LOX1, and ACAT1 in the same site as an inhibitor with the lowest binding affinity value (-5.9, -7, and -7.8 kcal/mol). Hexadecadienoic acid binds to CD36 with the lowest binding affinity value (-4.9 kcal/mol) and binds in the same site with inhibitor.Conclusion: Therefore, nervonic acid and hexadecadienoic acid have a high potential as a foam cell formation inhibitor.