Safety of 2,2-Methylenebis(6-tert-butyl-p-cresol)《Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)》 was published in 2021. The authors were Upreti, Shobha;Prusty, Jyoti Sankar;Pandey, Satish Chandra;Kumar, Awanish;Samant, Mukesh, and the article was included in《Molecular Diversity》. The author mentioned the following in the article:
Abstract: The pandemic outbreak of coronavirus (SARS-CoV-2) is rapidly spreading across the globe, so the development of anti-SARS-CoV-2 agents is urgently needed. Angiotensin-converting enzyme 2 (ACE-2), a human receptor that facilitates entry of SARS-CoV-2, serves as a prominent target for drug discovery. In the present study, we have applied the bioinformatics approach for screening of a series of bioactive chem. compounds from Himalayan stinging nettle (Urtica dioica) as potent inhibitors of ACE-2 receptor (PDB ID: 1R4L). The mol. docking was applied to dock a set of representative compounds within the active site region of target receptor protein using 0.8 version of the PyRx virtual screen tool and analyzed by using discovery studio visualizer. Based on the highest binding affinity, 23 compounds were short-listed as a lead mol. using mol. docking anal. Among them, β-sitosterol was found with the highest binding affinity – 12.2 kcal/mol and stable interactions with the amino acid residues present on the active site of the ACE-2 receptor. Similarly, luteoxanthin and violaxanthin followed by rutin also displayed stronger binding efficiency. We propose these compounds as potential lead candidates for the development of target-specific therapeutic drugs against COVID-19.2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) were involved in the experimental procedure.
Safety of 2,2-Methylenebis(6-tert-butyl-p-cresol)2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .
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