An ensemble docking-based virtual screening and molecular dynamics simulation of phytochemical compounds from Malaysian Kelulut Honey (KH) against SARS-CoV-2 target enzyme, human angiotensin-converting enzyme 2 (ACE-2)

• Main Authors: Ismail, Che Muhammad Khairul Hisyam, Abdul Hamid, Azzmer Azzar, Abdul Rashid, Nur Nadiah, Lestari, Widya, Mokhtar@Makhtar, Khairani Idah, Mustafa Al-Ahmad, Basma Ezzat, Mohd Abdul Razak, Mohd Ridzuan, Ismail, Azlini
• Format: Article
• Language: English; English; English
• Published: Taylor & Francis Group 2024
• Subjects: QD Chemistry; RM Therapeutics. Pharmacology; RM300 Drugs and their action; RS Pharmacy and materia medica; RS403 Materia Medica-Pharmaceutical Chemistry
• Online Access: http://irep.iium.edu.my/111030/1/An%20ensemble%20docking-based%20virtual%20screening%20KH.pdf; http://irep.iium.edu.my/111030/2/Scopus%20List-%20An%20ensemble%20docking-based%20virtual%20screening%20%28KH%29.pdf; http://irep.iium.edu.my/111030/3/Web%20of%20Science%20Master%20Journal%20List%20-%20Journal%20Profile.pdf; http://irep.iium.edu.my/111030/; https://www.tandfonline.com/doi/full/10.1080/07391102.2024.2308762?scroll=top&needAccess=true; https://doi.org/10.1080/07391102.2024.2308762

The human angiotensin-converting enzyme 2 (ACE-2) receptor is a metalloenzyme that plays an important role in regulating blood pressure by modulating angiotensin II. This receptor facilitates SARS-CoV-2 entry into human cells via receptor-mediated endocytosis, causing the global COVID-19 pandemic an...