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Hard facts: Drug affinities for covid19 - what works and what not?

 
Anonymous Coward
User ID: 43885299
Finland
03/23/2020 03:09 PM
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Hard facts: Drug affinities for covid19 - what works and what not?
Results of docking compounds to the proteins of Sars-CoV-2.
The greater the negative Gibbs free energy, the merrier binding and efficacy.

PDBid: 6LU7 (COVID-19 main protease):

Allicin: -3.4 kcal/mol
Alliin: -4.3 kcal/mol
Azhitromycin: -6.4 kcal/mol
Chloroquine: -6.1 kcal/mol
Curcumin: -6.8 kcal/mol (reason why not so much infections in india?)
GS-441524: -6.5 kcal/mol
Hydrogen peroxide: -2.9 kcal/mol (it could work, if it destroys the protein by oxidation!)
Hydroxychloroquine: -5.8 kcal/mol
Oseltamivir: -6.3 kcal/mol
Ricinoleic_acid: -4.4 kcal/mol
Scopolamine: -7.2 kcal/mol
Sulforaphane: -3.7 kcal/mol
Vitamin-C: -5.2 kcal/mol (if it works, it works by massive dosages generating hydrogen peroxide)

Azvudine: -7.0 kcal/mol
Baloxavir_marboxil: -7.7 kcal/mol
Baloxavir_acid: -8.1 kcal/mol
Lopinavir: -6.3 kcal/mol
Methylprednisolone: -6.7 kcal/mol
Remdesivir: -8.2 kcal/mol
Ritonavir: -6.5 kcal/mol
Umifenovir: -6.6 kcal/mol
Famciclovir: -6.2 kcal/mol
Penciclovir: -5.4 kcal/mol
Aciclovir: -5.3 kcal/mol

PDBid: 6VSB (2019-nCoV spike glycoprotein):

Allicin: -4.0 kcal/mol
Alliin: -4.7 kcal/mol
Azhitromycin: -7.7 kcal/mol
Chloroquine: -6.1 kcal/mol
Curcumin: -7.6 kcal/mol (reason why not so much infections in india?)
GS-441524: -7.1 kcal/mol
Hydrogen peroxide: -3.4 kcal/mol (it could work, if it destroys the protein by oxidation!)
Hydroxychloroquine: -6.4 kcal/mol
Oseltamivir: -6.5 kcal/mol
Ricinoleic_acid: -5.6 kcal/mol
Scopolamine: -7.3 kcal/mol
Sulforaphane: -4.1 kcal/mol
Vitamin-C: -5.6 kcal/mol (if it works, it works by massive dosages generating hydrogen peroxide)
Azvudine: -7.7 kcal/mol
Baloxavir_marboxil: -10.5 kcal/mol
Baloxavir_acid: -10.1 kcal/mol
Lopinavir: -9.1 kcal/mol
Methylprednisolone: -9.2 kcal/mol
Remdesivir: -7.9 kcal/mol
Ritonavir: -9.2 kcal/mol
Umifenovir: -7.5 kcal/mol
Famciclovir: -7.3 kcal/mol
Penciclovir: -7.0 kcal/mol
Aciclovir: -6.3 kcal/mol
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:25 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
If you want me to dock other molecules to these proteins, just ask. The docking calculations are made with autodock vina. Proteins and ligands (the antivirals and such) are prepared according to standard. I can disclose the parameters if one wishes to verify these results.

If you are naturopath, 12g of curcumin per day + hefty amount of ground black pepper along does have good effect. Also hefty amount of vitamin C (10g plugged with another 10g 3h later) If you vouch for the drug treatment, I suggest to use Baloxavir. The (hydroxy)chloroquine and azhitromycin aren't nearly as effective.

Myself - I use home made colloidal silver. Cannot dock that one though.

Any questions? :)
Anonymous Coward
User ID: 73921753
United States
03/23/2020 03:29 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
so zpack has an effect on covid ?
Anonymous Coward
User ID: 72800744
United States
03/23/2020 03:34 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
If you want me to dock other molecules to these proteins, just ask. The docking calculations are made with autodock vina. Proteins and ligands (the antivirals and such) are prepared according to standard. I can disclose the parameters if one wishes to verify these results.

If you are naturopath, 12g of curcumin per day + hefty amount of ground black pepper along does have good effect. Also hefty amount of vitamin C (10g plugged with another 10g 3h later) If you vouch for the drug treatment, I suggest to use Baloxavir. The (hydroxy)chloroquine and azhitromycin aren't nearly as effective.

Myself - I use home made colloidal silver. Cannot dock that one though.

Any questions? :)
 Quoting: Anonymous Coward 43885299

How would it be even possible to take that much??? I'm on 3000mg of vitamin C right now and its starting to effect my stool.. I take 5 tumeric 450mg capsules every day but that's only 47.5mg curcumin value in each capsule
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:35 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
so zpack has an effect on covid ?
 Quoting: Anonymous Coward 73921753


It definitely binds with the spike protein and presumably renders it inactive so it cannot replicate or enter the ACE2-receptor but not nearly as well as Baloxavir.
Anonymous Coward
User ID: 73921753
United States
03/23/2020 03:37 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
so zpack has an effect on covid ?
 Quoting: Anonymous Coward 73921753


It definitely binds with the spike protein and presumably renders it inactive so it cannot replicate or enter the ACE2-receptor but not nearly as well as Baloxavir.
 Quoting: Anonymous Coward 43885299


so Baloxavir better than CQ+ ZPACK ?
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:37 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
How would it be even possible to take that much??? I'm on 3000mg of vitamin C right now and its starting to effect my stool.. I take 5 tumeric 450mg capsules every day but that's only 47.5mg curcumin value in each capsule
 Quoting: Anonymous Coward 72800744


Bulk turmeric powder by the spoon mixed with coconut oil? :)
Search scientific article DOI: 10.1016/j.jff.2017.12.017
Anonymous Coward
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03/23/2020 03:38 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
WHAT ABOUT COFFEE , GREEN TEA?
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:38 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
so Baloxavir better than CQ+ ZPACK ?
 Quoting: Anonymous Coward 73921753


Yes.
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:44 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
WHAT ABOUT COFFEE , GREEN TEA?
 Quoting: Anonymous Coward 73921753


You need to specify the active ingredient which I can dock. I can dock caffeine:

Caffeine:6LU7: -5.2 kcal/mol
Caffeine:6VSB: -6.6 kcal/mol
Anonymous Coward (OP)
User ID: 43885299
Finland
03/23/2020 03:47 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Values from -6.9 to 0 can be disregarded. They can be considered to not work. From -7.0 to -15 are effective, latter being highly active (and probably selective)
Anonymous Coward
User ID: 68507541
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03/23/2020 03:47 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Quercetin ;)


[link to www.mcgilltribune.com (secure)]
Anonymous Coward (OP)
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Finland
03/23/2020 04:01 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
 Quoting: Anonymous Coward 68507541


Quercetin:6LU7: -6.3 kcal/mol
Quercetin:6VSB: -7.9 kcal/mol

Seems to be quite active to the spike protein actually!
Anonymous Coward
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03/23/2020 04:09 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
igues NOTHING beats the XOFLUZA ? ..why arent they tryingthis then over CQ?
Anonymous Coward (OP)
User ID: 43885299
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03/23/2020 04:12 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
igues NOTHING beats the XOFLUZA ? ..why arent they tryingthis then over CQ?
 Quoting: Anonymous Coward 73921753


They are. Search for DOI 10.1038/d41587-020-00003-1
Anonymous Coward
User ID: 68507541
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03/23/2020 04:24 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
 Quoting: Anonymous Coward 68507541


Quercetin:6LU7: -6.3 kcal/mol
Quercetin:6VSB: -7.9 kcal/mol

Seems to be quite active to the spike protein actually!
 Quoting: Anonymous Coward 43885299


Awesome! Thank you for sharing the data. Take care:)
Anonymous Coward
User ID: 73921753
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03/23/2020 04:26 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
vodka ?
Crypto-Tard

User ID: 69359666
United States
03/23/2020 04:28 PM

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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Excellent work, OP. 5*
When you are afraid of losing your life, you have already lost your life.

Don't be afraid.
Hoseman

User ID: 31126728
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03/23/2020 04:44 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Baloxavir is a single dose treatment for flu. When would you take it?
Anonymous Coward
User ID: 68507541
Canada
03/23/2020 05:03 PM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Hello again, OP.

Will you please run CoenzymeQ10 as well as PQQ Pyrroloquinoline Quinone.

Thank you:)
Rootmeister

User ID: 78682697
Finland
03/25/2020 06:16 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Hello again, OP.

Will you please run CoenzymeQ10 as well as PQQ Pyrroloquinoline Quinone.

Thank you:)
 Quoting: Anonymous Coward 68507541


Sorry for the late response, I made an free account but still keep get banned..

Here are the results:

Coenzyme_Q10:6LU7: -4.2 kcal/mol
Pyrroquinoline_quinone:6LU7: -7.7 kcal/mol
Coenzyme_Q10:6VSB: -8.8 kcal/mol
Pyrroquinoline_quinone:6VSB: -8.1 kcal/mol
Rootmeister

User ID: 78682697
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03/25/2020 06:27 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
vodka ?
 Quoting: Anonymous Coward 73921753


Ethanol denaturates proteins anyway... But the results:

Ethanol:6LU7: -2.4 kcal/mol
Ethanol:6VSB: -2.7 kcal/mol
Rootmeister

User ID: 78682697
Finland
03/25/2020 06:28 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Baloxavir is a single dose treatment for flu. When would you take it?
 Quoting: Hoseman


The sooner you have the symptoms the better?
1unformed1

User ID: 78678634
Israel
03/25/2020 06:38 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Thanks for your post


OP


very informative !
1unformed1
Rootmeister

User ID: 78682697
Finland
03/25/2020 07:44 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Results for Quinine and Sofosbuvir:

Quinine:6LU7: -6.7 kcal/mol
Sofosbuvir:6LU7: -7.9 kcal/mol
Quinine:6VSB: -7.7 kcal/mol
Sofosbuvir:6VSB: -8.2 kcal/mol
Anonymous Coward
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United States
03/25/2020 07:51 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Please run

Nicotinamide adenine dinucleotide
Anonymous Coward
User ID: 18403906
United States
03/25/2020 07:55 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Hello again, OP.

Will you please run CoenzymeQ10 as well as PQQ Pyrroloquinoline Quinone.

Thank you:)
 Quoting: Anonymous Coward 68507541


Sorry for the late response, I made an free account but still keep get banned..

Here are the results:

Coenzyme_Q10:6LU7: -4.2 kcal/mol
Pyrroquinoline_quinone:6LU7: -7.7 kcal/mol
Coenzyme_Q10:6VSB: -8.8 kcal/mol
Pyrroquinoline_quinone:6VSB: -8.1 kcal/mol
 Quoting: Rootmeister


Does anyone know how to figure out which of the Co Q10s are in a supplement?
Anonymous Coward
User ID: 78682786
Switzerland
03/25/2020 07:58 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Please run:
Rutin
Diosgenin
No Pearls For Swine

User ID: 78682786
Switzerland
03/25/2020 08:02 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
hiding
“If you strike me down, I shall become more powerful than you can possibly imagine.” - Obiwan Kenobi
Anonymous Coward
User ID: 76626437
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03/25/2020 08:13 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
WHAT ABOUT COFFEE , GREEN TEA?
 Quoting: Anonymous Coward 73921753


You need to specify the active ingredient which I can dock. I can dock caffeine:

Caffeine:6LU7: -5.2 kcal/mol
Caffeine:6VSB: -6.6 kcal/mol
 Quoting: Anonymous Coward 43885299


WTF is DOCKING?
Anonymous Coward
User ID: 78678429
Norway
03/25/2020 08:20 AM
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Re: Hard facts: Drug affinities for covid19 - what works and what not?
Can you test Hydroquinone?





GLP