Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies

• Main Authors: Roney, Miah, Dubey, Amit, Muhammad Hassan, Nasir, Tufail, Aisha, Saiful Nizam, Tajuddin, Mohd Fadhlizil Fasihi, Mohd Aluwi, Huq, A. K. M. Moyeenul
• Format: Article
• Language: English; English
• Published: Taylor & Francis 2023
• Subjects: HD Industries. Land use. Labor; R Medicine (General)
• Online Access: http://umpir.ump.edu.my/id/eprint/41756/1/Computer-aided%20anti-cancer%20drug%20discovery%20of%20EGFR%20protein%20based%20on%20virtual%20screening%20of%20drug%20bank%2C%20ADMET%2C%20docking%2C%20DFT.pdf; http://umpir.ump.edu.my/id/eprint/41756/2/Computer-aided%20anti-cancer%20drug%20discovery%20of%20EGFR%20protein%20based%20on%20virtual%20screening%20of%20drug%20bank%2C%20ADMET%2C%20docking%2C%20DFT%20and%20molecular%20dynamic%20simulation%20studies.pdf; http://umpir.ump.edu.my/id/eprint/41756/; https://doi.org/10.1080/07391102.2023.2252092

Numerous malignancies, including breast cancer, non-small cell lung cancer, and chronic myeloid leukemia, are brought on by aberrant tyrosine kinase signaling. Since the current chemotherapeutic medicines are toxic, there is a great need and demand from cancer patients to find novel chemicals that a...