Exploring Pharmacological Mechanism Of Pteridines And Its Derivatives Against Neurodegenerative Disorders Using Network Pharmacology And Molecular Docking Techniques

SHREYA G M

Abstract

Objectives: Pteridines have been identified via various research and shown therapeutic efficacy in Neurodegenerative disorders(ND) preclinical models. In the current study, a network pharmacology technique was applied to determine the underlying mechanism of the pteridines' protective effects on ND. Network pharmacology was utilised in order to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilised to discover novel medications for difficult conditions like ND. Pteridines have been found in various studies, and preclinical models demonstrate their medicinal efficacy.Methods: In this study, the binding affinity of 30 pteridines and their derivatives to the targeted proteins was evaluated (PEX-1 and PEX-13) . Pathway analysis for these targets showed peroxisomal biogenesis pathway. A virtual tool called PyRx was used to carry out the molecular docking. The research was done computationally using information and structure of protein and phytocompounds from UniprotKB, DrugBank, GeneCards, and PubChem. Using the BIOVIA discovery studio software, the protein structure was evaluated. ADMET screening was used to analyze the ligands' pharmacological properties.Results: the results from this study showed that the phytocompounds Phosphorylated Dihydropteroate, Aminopterin, 5-methyltetrahydrofolic acid, Levoleucovorin, Triamterene, and Modufolin had the best binding affinity for the two targeted protein upon molecular docking.Conclusion: These active ligands have appropriate anti-ND efficacy, according to the results of molecular docking and provides a theoretical basis and a clue for the pharmacological mechanism study of pteridines on neurodegenerative disorders

Abstract

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