Publication
Docking molecular de derivados do alcalóide 3,3-Diisopentenil-N-Metil-2,4-Quinoldiona com a Oncoproteína C-MYC
| Summary: | The search for biologically active compounds with potential for use in different therapies follows a new path from the execution of in silico methods. The potential of this type of study can lead to the rapid and low cost development of new molecules, when compared to the same type of work performed by conventional methods. Knowing that alkaloids constitute an important class of compounds with several biological activities reported, this work aims to perform molecular docking of three alkaloid derivatives 3,3-diisopentenil-N-methyl-2,4-quinoldione with c-myc oncoprotein. Initially, from the 3D structures of the compounds, the most stable conformation of the three derivatives was determined and the derivative that presented the lowest energy was selected for molecular docking. The compound of lower energy was the derivative obtained from the reduction of a ketone carbonyl and two isoprenilas, being more suitable for the study of molecular docking using the PDB:6UOZ complex of c-MYC oncoprotein as molecular target. Analysis of the results of molecular docking of the derivative with the molecular target showed several interactions such as a hydrogen bond with the amino acid ASP:248 and an interaction from a pi bond such as amino acid LYS:224, as well as more distant Van der Waals interactions of type TYR:252, SER:246 and LEU250. Studies of other derivatives that are promising through molecular docking should still be carried out. |
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| Main Authors: | Sousa, Ramon Mota de |
| Subject: | Alcaloide 3,3-diisopentenil-N-metil-2,4-quinoldiona Docking molecular |
| Year: | 2022 |
| Country: | Brazil |
| Document type: | bachelor thesis |
| Access type: | open access |
| Associated institution: | IBICT |
| Language: | Portuguese |
| Origin: | Oasisbr |
| Summary: | The search for biologically active compounds with potential for use in different therapies follows a new path from the execution of in silico methods. The potential of this type of study can lead to the rapid and low cost development of new molecules, when compared to the same type of work performed by conventional methods. Knowing that alkaloids constitute an important class of compounds with several biological activities reported, this work aims to perform molecular docking of three alkaloid derivatives 3,3-diisopentenil-N-methyl-2,4-quinoldione with c-myc oncoprotein. Initially, from the 3D structures of the compounds, the most stable conformation of the three derivatives was determined and the derivative that presented the lowest energy was selected for molecular docking. The compound of lower energy was the derivative obtained from the reduction of a ketone carbonyl and two isoprenilas, being more suitable for the study of molecular docking using the PDB:6UOZ complex of c-MYC oncoprotein as molecular target. Analysis of the results of molecular docking of the derivative with the molecular target showed several interactions such as a hydrogen bond with the amino acid ASP:248 and an interaction from a pi bond such as amino acid LYS:224, as well as more distant Van der Waals interactions of type TYR:252, SER:246 and LEU250. Studies of other derivatives that are promising through molecular docking should still be carried out. |
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