J Biomol Struct Dyn. 2021 Aug 20;1-17. doi: 10.1080/07391102.2021.1964601 publisher wants $53 for the PDF
Yuwei Song 1, Shariq Qayyum 1, Rory A Greer 2, Radomir M Slominski 1 3, Chander Raman 1 3, Andrzej T Slominski 1 4 5, Yuhua Song 2
I suspect that 10X fewer people will read a PDF that costs $53 than one that is free
- Boosting Immunity with Vitamin D to reduce COVID-19 risks - Aug 2021
- Severe COVID-19 5X more likely if low vitamin D (23 studies) – 16th meta-analysis July 2021
- Many drugs, such as Vitamin D, decrease the risk of COVID-19 – July 2021
- Vitamin D and COVID-19 both affect immune cells – June 2021
- Vitamin D has the most supporting science of all micronutrients to fight COVID-19 – May 2021
- Many supplements appear to fight COVID-19 – vitamin D cited 52 times – May 2021
- As of Jan 19, 2022, the VitaminDWiki page had: 34 trials, 6 trial results, 32 meta-analyses and reviews, 64 observations, 38 recommendations, 55 associations, 89 speculations, 58 videos see related: Governments, HealthProblems, Hospitals, Dark Skins, 26 risk factors are ALL associated with low Vit D, Recent Virus pages Fight COVID-19 with 50K Vit D weekly Vaccines Take lots of Vitamin D at first signs of COVID
The epidemiologic correlation between the poor prognosis of SARS-CoV-2 infection and vitamin D deficiency has been observed worldwide, however, their molecular mechanisms are not fully understood. In this study, we used combined molecular docking, molecular dynamics simulations and binding free energy analyses to investigate the potentials of vitamin D3 and its hydroxyderivatives as TMPRSS2 inhibitor and to inhibit the SARS-CoV-2 receptor binding domain (RBD) binding to angiotensin-converting enzyme 2 (ACE2), as well as to unveil molecular and structural basis of 1,25(OH)2D3 capability to inhibit ACE2 and SARS-CoV-2 RBD interactions.
The results show that vitamin D3 and its hydroxyderivatives are favorable to bind active site of TMPRSS2 and the binding site(s) between ACE2 and SARS-CoV2-RBD, which indicate that vitamin D3 and its biologically active hydroxyderivatives can serve as TMPRSS2 inhibitor and can inhibit ACE2 binding of SARS-CoV-2 RBD to prevent SARS-CoV-2 entry. Interaction of 1,25(OH)2D3 with SARS-CoV-2 RBD and ACE2 resulted in the conformation and dynamical motion changes of the binding surfaces between SARS-CoV-2 RBD and ACE2 to interrupt the binding of SARS-CoV-2 RBD with ACE2. The interaction of 1,25(OH)2D3 with TMPRSS2 also caused the conformational and dynamical motion changes of TMPRSS2, which could affect TMPRSS2 to prime SARS-CoV-2 spike proteins. Our results propose that vitamin D3 and its biologically active hydroxyderivatives are promising drugs or adjuvants in the treatment of COVID-19.