Identification of Potent New Brain Cancer EGFR Inhibitor from Usimine A and Usimine B: Computer-Aided Drug Design Perspective
Year: 2024
Type: article
Abstract: Brain cancer ranks 10th among cancer-related causes of death for patients worldwide. Medical chemists still have many challenges because of the high side effects, increasing tumor resistance, and low selectivity of new chemotherapeutic medications despite the enormous effort put out to extract, develop, and synthesize them. The anti-cancer potential of many natural substances has garnered significant research in the past few decades. This study's main goal is to discover the anti-cancer activity of Usimine A and Usimine B against the EGFR protein of brain cancer using the in-silico approaches. In this study, the biological features of Usimine A and Usimine B were determined using the PASS prediction tool, and the pIC50 value was predicted to know the activity of these compounds. Furthermore, molecular docking and dynamic simulations were performed to see the binding affinity and stability of the docking complexes. Usimine A and Usimine B have the PASS prediction score of 0.835
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4406272480