02704nas a2200313   4500008004100000024000700041245012100048210006900169260001600238300001200254490000700266520178000273653002702053653001102080653002302091653001602114653001602130100002102146700002002167700001702187700002802204700002202232700001802254700002502272700002102297700002002318700001602338856003602354       2023                        eng d  a1900aStimulation of Emodin from Aloe Vera on Protein Kinase PIM1 in the Central Nervous System Through In Silico Analysis0 aStimulation of Emodin from Aloe Vera on Protein Kinase PIM1 in t  cAugust 2023  a587-5920 v153 a<p class="rtejustify">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 <em>in-silico </em>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.</p>
10aCentral Nervous System10aEmodin10aMolecular Docking.10aPIM1 Kinase10aStimulation1 aZainul, Rahadian1 aVerawati, Rismi1 aRuga, Ritbey1 aGhifari, Muhammad, Arya1 aPurnamasari, Devi1 aAzhari, Putri1 aKharisma, Viol, Dhea1 aJakhmola, Vikash1 aRebezov, Maksim1 aAnsori, ANM  uhttps://phcogj.com/article/2084