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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Is there a formal definition of “identical” molecules?
I was reading about atropisomers and their impacts on drug design, and I started wondering whether we have a formal definition for identical molecules. Atropisomers are not the same molecules because ...
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How are non-racemic drugs produced?
In many cases the L- or S- stereoisomer of organic compounds is vastly more bioactive than other enantiomers. So we see pharmaceutical companies producing escitalopram (i.e., S-citalopram), ...
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Are the (133,885) molecules in the QM9 database drug-like?
Are all the individual 133,845 molecules of QM9 drug-like molecules?
Can other drug-like molecules be made from the these 133,845 molecules by some combination or permutation which are not part of QM9?...
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PVP-iodine and octenidine can stain skin purple, does the reaction create iodine radicals?
In this paper it is mentioned that
... octenidine can release iodine radicals from the
PVP complex, resulting in a tissue irritation as well as
strong brown to violet discolouration in the border ...
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Why isn't the Leuckart reaction used to make (meth)amphetamine?
For example, in Breaking Bad, they synthesize meth from phenylacetone.
Why not just use methylammonium formate, if they already have methylamine?
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How is it possible for Enzymes to get absorbed undigested [closed]
We as medical practitioners frequently prescribe enzymatic preparations like Trypsin-Chymotrypsin, which actually are proteins. Often I wonder how come a protein gets absorbed undigested, through our ...
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Machine learning-based drug design: how to determine the desired properties given a target?
I am working on a machine learning-based drug design project. The machine learning part was easily understood for me being from a computer science background. However, the biochemistry part is what I ...
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Selective Removal of Sodium Acetate
I am currently working on an extraction and synthesis of sodium salicyate from acetylsalicylic acid and sodium hydroxide. After doing a liquid-liquid extraction from DCM, using a sodium hydroxide ...
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Why does almost every drug that causes dependence have this "-ine" suffix?
I noticed that many drugs that cause dependence have the suffix word "-ine". For example:
Caffeine, nicotine, benzodiazepine, methamphetamine, cocaine, and morphine.
My questions:
Why do ...
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Ritalin/Concerta/Methylphenidate is an amphetamine?
FIDE (the governing body of international chess competition) says here:
The most relevant banned substances for chess are:
• Amphetamines – e.g. Adderall, Ritalin
(...)
Image:
I think either ...
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Does smoking drugs degrade them?
Why doesn't smoking a drug degrade or destroy it?
A wide variety of psychoactive compounds ("drugs") are commonly consumed via smoking – e.g., nicotine, THC, amphetamines, cocaine, and DMT. ...
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What are the physicochemical properties related to medical drugs in the PubChem database?
I am not a chemist, in fact, I come from a computer science background. However, I am involved in a project related to artificial intelligence-based drug discovery. For this, I am trying to make a ...
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Biocompatible positively charged functional groups on the pH range 5–9
In drugs and biomolecules, there are quite a few groups that are negatively charged around neutral pH (pH 5 to 9): carboxylates, sulfates, sulfonates, phosphates, phosphonates, tetrazoles, certain ...
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Where to find the ChEMBL21 database in CSV format?
I come from an artificial intelligence (AI) background (and not from chemistry).
However, my Ph.D. thesis is about Deep Reinforcement Learning for drug design.
From one of the most famous papers in ...
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What is the mechanism of paracetamol synthesis from N‐acetylsulfanilic acid? [closed]
C can be converted to D with NaOH and heating at 300 °C. What is the mechanism of the reaction?
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