Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of

Autor: Ananya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, Sudipta Jena, Asit Ray, Sanghamitra Nayak, Ambika Sahoo
Rok vydání: 2022
Předmět:
Zdroj: Journal of biomolecular structuredynamics.
ISSN: 1538-0254
Popis: Cyclooxygenase 2 (COX-2), the key enzyme involved in prostaglandin (PGs) production, is known to take part in inflammatory and immune responses. Though COX-2 inhibitors are therapeutically effective anti-inflammatory drugs, they deficit anti-thrombotic activity thus leading to increased cardiovascular diseases. Therefore, COX-2 inhibitors with improved therapeutic efficacy and tolerance are still needed. In recent years, traditional medicine systems have paid attention to the essential oil of genus
Databáze: OpenAIRE