Sunadi, Saddam Al Aziz, Fadhilah Fitri, Devni Prima Sari, Muhammad Raffi Ghifari, Rismi Verawati, Nita Yessirita, Oski Illiandri, Riso Sari Mandeli, Devi Purnamasari, Putri Azhari, Rahadian Zainul, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, A.N.M. Ansori
This study aims to evaluate the potential of Rosmarinic Acid as an inhibitor against Hepatitis E by interacting with the active site of the Tyrosine FYN protein. Computational approaches were employed to predict the molecular interactions between Rosmarinic Acid and Tyrosine FYN. The research methodology involved the use of software such as Pymol, Pyrex, Protein Plus, and the Lepinski Rule. Docking analysis was conducted using Pymol to obtain information about the binding energy between Rosmarinic Acid and Tyrosine FYN. The results of the analysis showed that Rosmarinic Acid exhibited a Binding Affinity of -8.3, -8, and -7.9, indicating a strong affinity towards the target protein. Additionally, Root Mean Square Deviation (RMSD) values of 0, 15.905, and 17.014 were used to assess the stability of the formed protein-ligand complex. Analysis using Protein Plus revealed interactions between Rosmarinic Acid and Tyrosine FYN. Furthermore, analysis using the Lepinski Rule to examine the physicochemical properties of Rosmarinic Acid indicated that the molecule had a mass of 360, 5 hydrogen bond donors, 8 hydrogen bond acceptors, a log P value of 1.76, and a molar reactivity of 89.8. These findings highlight the potential of Rosmarinic Acid as an inhibitor of Hepatitis E through its interaction with the Tyrosine FYN protein, providing a basis for the development of potential new therapies in the treatment of this disease. © 2023 Phcogj.Com.
Agrotechnology Study Program, Faculty of Agriculture, Universitas Tamansiswa, Indonesia; Mathematics Department, Universitas Negeri Padang, Padang, Indonesia; Statistics Department, Universitas Negeri Padang, Padang, Indonesia; InformaticsEngineering, FacultyofComputer Sciences, UniversitasBrawijaya, Malang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Agricultural Product Technology Study Program, Faculty of Agriculture, Universitas Ekasakti, Indonesia; Department of Biomedicine, Faculty of Medicine, Universitas Lambung Mangkurat, Banjarmasin, Indonesia; Environmental and Policy Researcher, Environmental Science Program, Universitas Negeri Padang, Indonesia; Department of Radiology, Universitas Awalbros, Pekanbaru, Indonesia; Department of Agricultural Technology, Faculty of Agricultural Technology, Universitas Andalas, Padang, West Sumatra, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics, CAMPBIOTICS, Universitas Negeri Padang, Indonesia; Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, RUSSIAN FEDERATION, Moscow, Russian Federation; Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, Russian Federation
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