Exploration of stilbenoid trimers as potential inhibitors of sirtuin1 enzyme using a molecular docking and molecular dynamics simulation approach†

• Main Authors: Muhammad Ikhlas Abdjan, .-, Alfinda Novi Kristanti, .-, Nanik Siti Aminah, .-, Yoshiaki Takaya, .-, Imam Siswanto, .-, Muhammad Iqbal Choudhary, .-
• Format: Article PeerReviewed
• Language: English; English; English; English
• Published: Royal Society of Chemistry 2021
• Subjects: Q Science (General); QD Chemistry
• Online Access: http://repository.unair.ac.id/109929/2/C04.%20Fulltext_Exploration_RSC%20ADV_2021.pdf; http://repository.unair.ac.id/109929/3/C04.%20Review%20dan%20Validasi_Exploration_RSC%20ADV_2021.pdf; http://repository.unair.ac.id/109929/4/C04.%20Similarity%2018_Exploration_RSC%20ADV_2021.pdf; http://repository.unair.ac.id/109929/1/C04.%20Bukti%20Komunikasi_Exploration_RSC%20ADV_2021.pdf; http://repository.unair.ac.id/109929/; https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA02233D; https://doi.org/10.1039/D1RA02233D
• Institution: Universitas Airlangga

A combination of molecular docking and molecular dynamics simulation (250 ns) has been carried out to study the interaction of stilbenoid trimer compounds with the SIRT1 enzyme as the target protein. SIRT1 expression regulates cellular stress responses that lead to the development of cancer. Redocki...