All Questions
Tagged with drugs medicinal-chemistry
36
questions
4
votes
2
answers
700
views
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?
- 49
-2
votes
1
answer
110
views
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 ...
- 375
-2
votes
1
answer
67
views
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 ...
1
vote
1
answer
166
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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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2
votes
1
answer
582
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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 ...
- 291
3
votes
1
answer
256
views
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 ...
- 319
1
vote
0
answers
328
views
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 ...
- 1,410
0
votes
0
answers
52
views
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 ...
- 167
3
votes
0
answers
58
views
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 ...
- 47
3
votes
0
answers
135
views
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 ...
- 89
1
vote
1
answer
687
views
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 ...
user7952
9
votes
2
answers
450
views
Why are drugs mixed with their sodium salts?
I have come across quite a few drugs that are of the form $\ce{HA + NaA}$, where $\ce{A}$ is your target organic compound. A few examples of this are:
Carmicide which is a mixture of Sodium Citrate ...
- 6,278
11
votes
1
answer
354
views
Why is there a comparative lack of variety in positive counterions in drugs?
Pharmaceutical salts are important in the process of drug development. Using different chemical species to neutralise the parent drug can produce a diverse series of compounds, and this process is ...
- 5,164
1
vote
0
answers
65
views
How to find all published Pharmacophore Structure of a Drug target?
Other than literature review how do you find the structures of Pharmacophore of a drug target? I am searching Pyruvate Dehydrogenase Kinase (PDK) inhibitors and I have reviewed lots of literature but ...
- 19
2
votes
1
answer
1k
views
What concentration of small molecule binding is considered weak or strong?
In the chemistry literature, I often see a stated concentration (nanomolar, micromolar, millimolar) followed by qualitative judgment on the potency of the small molecule for protein inhibition. What ...
- 1,118