Rahadian Zainul, Rismi Verawati, Ritbey Ruga, Muhammad Arya Ghifari, Devi Purnamasari, Putri Azhari, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, A.N.M. Ansori
This study aims to investigate the potential of Emodin, a compound found in Aloe vera, as a stimulator of Protein Kinase PIM1 in the central nervous system using an in-silico approach. The research method involves the use of software such as Pymol, Pyrex, Protein Plus, and Lepinski Rule. Firstly, the protein structure of the target Protein Kinase PIM1 was obtained from a protein database and prepared using Pymol. Next, the molecular structure of Emodin was imported into Pyrex and subjected to geometry optimization. Docking analysis using Pymol was performed to predict the molecular interactions between Emodin and Protein Kinase PIM1. Additionally, RMSD analysis was conducted to evaluate the stability of the protein-ligand complex formed. The docking analysis results showed that Emodin exhibited significant Binding Affinity, with values of -8.4, -8.3, and -8.2, indicating a strong affinity between Emodin and Protein Kinase PIM1. The RMSD analysis indicated the stability of the protein-ligand complex, with RMSD values of 0, 1.101, and 1.122. Furthermore, analysis using Protein Plus revealed the presence of interactions between Emodin and Protein Kinase PIM1 through hydrogen bonding and hydrophobic contacts. The results of the Lepinski Rule analysis demonstrated that Emodin fulfilled several important criteria in drug design, including a molecular weight of 270, 3 hydrogen bond donors, 5 hydrogen bond acceptors, a log p value of 1.887220, and a molar reactivity of 64.480385. These findings indicate the potential of Emodin as a stimulator of Protein Kinase PIM1 in the central nervous system and provide an important foundation for the development of potential therapies for central nervous system-related disorders. © 2023 Phcogj.Com.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Department of Biology, Faculty ofMathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Mulawarman, Samarinda, Indonesia; Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia; Department ofRadiology, Universitas Awalbros, Pekanbaru, Indonesia; Department ofAgricultural Technology, Faculty ofAgricultural Technology, Universitas Andalas, Padang, West Sumatra, Indonesia; Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Uttaranchal Institute ofPharmaceutical 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
