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).

Autor: Ismail CMKH; Department of Biotechnology, Kulliyyah of Science, International Islamic University Malaysia, Kuantan, Pahang, Malaysia.; Research Unit for Bioinformatics & Computational Biology (RUBIC), Kulliyyah of Science, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Abdul Hamid AA; Department of Biotechnology, Kulliyyah of Science, International Islamic University Malaysia, Kuantan, Pahang, Malaysia.; Research Unit for Bioinformatics & Computational Biology (RUBIC), Kulliyyah of Science, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Abdul Rashid NN; Kulliyyah of Pharmacy, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Lestari W; Department of Fundamental Dental and Medical Sciences, Kulliyyah of Dentistry, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Mokhtar KI; Department of Fundamental Dental and Medical Sciences, Kulliyyah of Dentistry, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Mustafa Alahmad BE; Department of Fundamental Dental and Medical Sciences, Kulliyyah of Dentistry, International Islamic University Malaysia, Kuantan, Pahang, Malaysia., Abd Razak MRM; Herbal Medicine Research Centre, Institute for Medical Research, National Institutes of Health, Shah Alam, Selangor, Malaysia., Ismail A; Department of Fundamental Dental and Medical Sciences, Kulliyyah of Dentistry, International Islamic University Malaysia, Kuantan, Pahang, Malaysia.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Jan 27, pp. 1-30. Date of Electronic Publication: 2024 Jan 27.