Talks
Presentation Type
Oral Presentation
Discipline Track
Biomedical Science
Abstract Type
Research/Clinical
Abstract
Now a day’s Neurodegenerative diseases such as Parkinson disease is a big concern in the field of medical sciences. In Parkinson’s disease, neurodegeneration occurs in several ways. Monoamine oxidase enzyme is one of them. MAO oxidize the dopamine into its precursor 3,4-dihydroxyphenylacetic acid (DOPAC), which leads to increased ROS and decreased dopamine level. Thiazolidine-4-one pharmacophore has been used to design the desired compound for the target. Thiazolidine-4-one derivatives have been reported to possess anti-oxidant property so the thiazolidine-4-one clubbed compounds were designed and studied via Molecular docking via AutoDock vina, drug-likeness profile by swissADME and pharmacophore modelling through Pharmagist webserver. From the Library of 10 compounds PS-5 shows a very promising docking score of -12.1kcal/mol for MAO-B enzyme and for MAO-A it is about -10.0 kcal/mol this clarifies the bulkiness and electro-negativity of the Florine group if favorable for the best supramolecular interaction. Further the drug-likeness study shows a positive impression on the compound profile as there is no violations of Lipinski rule. Four MAO inhibitors such as Selegiline, Rasagiline, Safinamide and Isocarboxazid were used as standard for this experiment. Pharmacophore features of the ligands, those features are important for optimal interactions between macromolecule and ligand this process was done via alignment-based method of pharmacophore modelling. Total of 11 features were identified lie three aromatics, one hydrophobic, two hydrogen bond donor and five hydrogen bond acceptors, further those features are mapped on three-dimensional space to find out the steric and electrostatic properties of compounds that are important for interaction.
Academic/Professional Position
Graduate Student
Recommended Citation
Shome, Abhimannu and Chawla, Pooja, "Computational studies of Novel Thiazolidine-4-one based MAO inhibitors as neuro-protective anti-Parkinson agents" (2023). Research Symposium. 1.
https://scholarworks.utrgv.edu/somrs/2022/talks/1
Included in
Computational studies of Novel Thiazolidine-4-one based MAO inhibitors as neuro-protective anti-Parkinson agents
Now a day’s Neurodegenerative diseases such as Parkinson disease is a big concern in the field of medical sciences. In Parkinson’s disease, neurodegeneration occurs in several ways. Monoamine oxidase enzyme is one of them. MAO oxidize the dopamine into its precursor 3,4-dihydroxyphenylacetic acid (DOPAC), which leads to increased ROS and decreased dopamine level. Thiazolidine-4-one pharmacophore has been used to design the desired compound for the target. Thiazolidine-4-one derivatives have been reported to possess anti-oxidant property so the thiazolidine-4-one clubbed compounds were designed and studied via Molecular docking via AutoDock vina, drug-likeness profile by swissADME and pharmacophore modelling through Pharmagist webserver. From the Library of 10 compounds PS-5 shows a very promising docking score of -12.1kcal/mol for MAO-B enzyme and for MAO-A it is about -10.0 kcal/mol this clarifies the bulkiness and electro-negativity of the Florine group if favorable for the best supramolecular interaction. Further the drug-likeness study shows a positive impression on the compound profile as there is no violations of Lipinski rule. Four MAO inhibitors such as Selegiline, Rasagiline, Safinamide and Isocarboxazid were used as standard for this experiment. Pharmacophore features of the ligands, those features are important for optimal interactions between macromolecule and ligand this process was done via alignment-based method of pharmacophore modelling. Total of 11 features were identified lie three aromatics, one hydrophobic, two hydrogen bond donor and five hydrogen bond acceptors, further those features are mapped on three-dimensional space to find out the steric and electrostatic properties of compounds that are important for interaction.