Muhammad Hermawan Widyananda, Rahmat Grahadi, Ichda Arini Dinana, Arif Nur Muhammad Ansori, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, Marina Derkho, Pavel Burkov, Pavel Scherbakov, Rahadian Zainul
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. © 2025, The Running Line. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, Indonesia; Drug and Vaccine Innovation Research Group, Virtual Research Center for Bioinformatics and Biotechnology, Surabaya, Indonesia; Research Center of Smart Molecule of Natural Genetics Resources, Brawijaya University, Malang, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Division of Research and Development, Jalan Tengah, Surabaya, Indonesia; Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, Russian Federation; K.G. Razumovsky Moscow State University of Technologies and Management (The First Cossack University), Moscow, Russian Federation; Department of Natural Sciences, South Ural State Agrarian University, Troitsk, Russian Federation; Center for Biotechnology of Animal Reproduction, South Ural State Agrarian University, Troitsk, Russian Federation; Department of Infectious Diseases and Veterinary, South Ural State Agrarian University, Troitsk, Russian Federation; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
