Questions tagged [drugs]
Drugs or pharmaceuticals are substances or combinations used to diagnose, cure, treat, or prevent disease.
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Drug dosage determination using dynamical systems
I am a Mathematical Biology student, and recently I have read about various approaches, such as Ordinary Differential Equations (ODEs), used to determine the exact drug dosage and treatment sessions ...
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Anthracycline vs Angucycline
Anthracyclines and angucyclines both have a tetracyclic core. Now, I need to classify urdamycinone B, fridamycin A, fridamycin G, and dehydroxyaquayamycin as anthracycline or angucycline. Both ...
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Can glycerol slow down the kinetics of an inhibitor going to a binding pocket of a target enzyme?
I am currently doing enzymatic inhibition assays and in my current setup I observe that a commercial inhibitor is showing inhibition as expected. Still, the inhibition is not as strong as the ...
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Acidity of metronidazole
Metronidazole has two $\mathrm{p}K_\mathrm{a}$ values: $2.57$ and $15.42.$ The basic group is the imidazole moiety. Does metronidazole have acidic groups?
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Solubility of amlodipine besylate
In European Pharmacopoeia, the drug amlodipine besylate is characterised as slightly soluble in water and freely soluble in methanol (additionally, sparingly soluble in anhydrous ethanol and slightly ...
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Reduction of benzylic alcohol and halide using H2 and Pd
I am studying drug synthesis, and I found some examples that uses $\ce{H_2}$ and Pd/C or Pd/$\ce{BaSO_4}$ as catalytic hydrogenation reagents for reduction of alcohol or halide in benzylic position. ...
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Medicinal chemistry: adding substituents to increase/decrease activity
In medicinal chemistry, it is possible that adding 2 different substituents does not increase the activity of the drug much when added separately, but when added together, the activity is increased a ...
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Identifying Key Chemical Series, Pharmacophores, and Scaffolds in a Large SDF Dataset
fellow computational chemists!
I have encountered a challenge that I'd like to discuss and seek advice on. Suppose I have a substantial dataset in SDF format containing thousands of molecules. My goal ...
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Why having a carbonyl group is not contributing to binding energy
I am carrying out a virtual screening project for a protein receptor to identify possible ligands (small molecules). After the virtual screening, molecular dynamics, and MMGBSA calculation, I ...
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LC-MS/MS analysis of rosuvastatin in rat plasma two peaks
I am trying to analyse samples of Rosuvastatin in rat plasma using LC-MS/MS and ran into the problem that I get two peaks for Rosuvastatin, one after a retention time of around 7 mins and one around ...
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pH and degree of dissociation of drugs
I have a doubt, i hope not so stupid.
Suppose we consider a buffer solution of acetic acid/acetate at pH = pKa = 4.76 and we add aspirin (pKa = 3.5): given that the pH of the solution is higher than ...
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Are there official-like guidelines regarding chemical discoveries (e.g., drugs) by rational thought, rather than by accident?
Some even very significant discoveries have been accidental, but if science is supposed to be rational, then accidents should be oddities for this if they cannot be quantified.
Are there generally ...
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Standard suffixes for compounds?
Long ago, I learned that suffixes like -ide, -ate, -ose, etc. had specific meanings.
Now, I'm seeing all these drug ads on TV with generic names that all end in -ab or -ib. Do these have a standard ...
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IUPAC naming of lysergic acid diethylamide (LSD) heterocyclic core and its locants
Wikipedia article about LSD says its IUPAC name is
(6aR,9R)-N,N-diethyl-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
which is quite complex. Especially its didehydroergoline ...
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Do we know how Tylenol works? [closed]
I saw this xkcd comic and one of the unsolved entries was "How does Tylenol work?".
So I googled and found a lot of explanations for what acetaminophen does. A bunch of articles says it ...
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