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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What antimicrobial can be readily synthesized in a school laboratory for a project on antimicrobial resistance? [closed]
I am currently a student studying at a high school hoping to do a project on antimicrobial compound synthesis to use in investigating antimicrobial resistance in E. coli strains. I am hoping to ...
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Why is Amphotericin B insoluble in water in the pH range that makes it zwitterionic?
Here is the structure of Amphotericin B, with its carboxylic acid and amine groups circled in red:
According to this source, The carboxylic acid group has a pKa of 5.5 and the amine group has a pKa ...
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Reason for adding TFAA in this synthesis pathway?
I have included a short part from a synthetic pathway from: https://synarchive.com/syn/112
$\ce{Mg3N2}$ reacts with $\ce{MeOH}$ to liberate $\ce{NH3}$ which I believe is used in nucleophilic ...
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Protein drug conjugate exercise
I am supposed to draw the structure of a derivative of the following structure which could be used to make a protein drug conjugate. And then I should draw the reaction for the protein modification.
...
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Translating from milligrams in the pill to Ki at the receptor
Many places (e.g. Wikipedia) report the action of a drug on the various receptors, transporters, ion channels, and the like in terms of the Ki(nM). (This is for drugs that act primarily through such ...
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How are cyclodextrins used to form inclusion complexes with drug molecules?
I'm talking about practical application. A cyclodextrin molecule hosts a drug molecule inside of it in order to increase solubility and stability of the drug.
But how do we make sure this inclusion ...
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How stable is Remdesivir when vial vacuum is broken and/or it is reconstituted with sterile water?
I was recently looking at how long can Remdesivir be stored in its different forms.
I came up across several articles provided by the FDA and Gilead Sciences and others.
What caught my eye was the ...
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Carbon 11 radiolabeled inhaled Beta-2 agonist or corticosteroids, is it possible?
Background
Positron emission tomography (PET) is a highly sensitive imaging modality that can provide in vivo quantitative information of biological processes at a biochemical level. PET relies upon ...
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About the acidity of Sultiame [closed]
Why is sulthiam base even hough sulfur can accept the electron by resonance from nitrogen
like carbonyl group do?
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API formulations - are excipients required
I have the following API's
Itraconazole, Ivermectin, Fenofibrate, Pyrvinium Pamoate, Sulfasalazine, Artesunate, All-Trans Retinoic Acid, Doxycycline, Atovaquone, Extremestane, Syrosingopine and ...
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How does Combinatorial Chemistry differ from Rational Drug Design?
I stumbled on Vertex Pharmaceuticals - Wikipedia.
It was one of the first biotech firms to use an explicit strategy of rational drug design rather than combinatorial chemistry.
Then I looked up ...
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What is the composition, function, and classification of “6-Thio-2-Deoxyguanosine” and “13-mer thio-phosphoramidate”? How do I learn more about them?
I am assigned the task of explaining a biomedical research paper, it is about telomere and telomerase , and it talks a lot about the molecule Thio-2-Deoxyguanosine , 13-mer thio-phosphoramidate and &...
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Synthesis cost of Fomepizole
Fomepizole is essential drug for methanol poisoning, I observed it cost too much like in 1000's of dollar for couple of ml.
Is cost due to patents, or due to synthesis cost,structure of molecule looks ...
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The importance of the cold chain in the food and the pharmaceutical industry
There are these everyday things that one should know as a scientist and especially as a chemist, but which never come to light in an academic curriculum — at least not in mine.
One such thing is the ...
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Why is heroin a more potent drug than morphine, despite having a similar structure?
The structures of heroin and morphine are quite similar, with heroin being formed by acetylation of morphine:
Why is heroin so much more potent than morphine, when their structures are so similar? ...
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Does HI-6 form a covalent adduct with acetylcholinesterase?
According to sources provided below, the oxime HI-6, or Asoxime Dichloride, as it is also called, besides being a reactivator of acetylcholinesterase that has been inhibited by organophosphorus ...
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Number of chiral centers in penicillin V
I have often seen that in many drugs chirality plays a role. So I was trying to analyze the structure of Penicillin V.
What is number of chiral centers in the structure of penicillin V? Is the ...
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A dataset of drugs or molecules that failed the FDA approval process
I am looking for a dataset of bad drugs, the opposite of FDA approved drugs.
There is this database of withdrawn drugs, but these drugs were withdrawn after making it into the market.
Is there any ...
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Definition of throughput
I wonder what's the exact meaning of throughput in chemistry synthesis, eg. in organic synthesis or production of pharmaceutical products. For instance, what are their units? How are they measured?
I'...
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How to make Lithium medication from scratch
I take lithium carbonate as a medication. I was watching an "apocalypse-style" movie recently, which made me wonder how hard it would be to make my medication from scratch if I could no ...