Questions tagged [drugs]

Drugs or pharmaceuticals are substances or combinations used to diagnose, cure, treat, or prevent disease.

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Is there a structured data source containing information on the World Health Organisation's Stability Testing Policies?

Hoping to automate some product testing guidance software, I've been attempting to find a (hopefully live, up-to-date) Database, Web-service, or other structured data source containing the ...
user32052's user avatar
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5 votes
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Interference of Ca-EDTA with fluoride delivery in mouthwash

The goal of fluoride mouthwash is to deliver $\ce{F-}$ to the surface of the teeth to turn hydroxyapatite in the dental enamel into fluorapatite. Typically sodium fluoride or stannous fluoride are ...
vodona's user avatar
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degradation of sertraline

The picture above is a drug called Setraline. Suggest a likely mode of degradation of sertraline hydrochloride alone in aqueous solution, giving likely structures of the degradation products. From my ...
Joash's user avatar
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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 ...
ATheCoder's user avatar
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Bioinformatics tools for predicting synthetic reaction for identified drugs?

We are aware of many bioinformatics open source tools like AUTODOCK, Smina for drug discovery through structure based virtual screening. I was wondering if there are validated bioinformatics tools ...
Praveen Kumar-M's user avatar
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Combining amphetamine and MAOIs

Could combining amphetamine and a (possibly selective) MAOI (MonoAmine Oxidase Inhibitor) increase the amphetamines potency without serious toxic side effects? If so by what factor, and would this be ...
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What are the specific disadvantages of using a bio-catalyst (called Lipolase) in the synthesis of the drug pregabalin?

I am studying the synthesis of a drug pregabalin, for which both chemical and bio-catalysts are used. Using a biocatalyst is way better than chemical route, as explained here. In fact, The invention ...
dc95's user avatar
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How much hydrolysis will likely occur of the following bonds at pH 1-4 in the time period of 1-3 hours?

The bonds are: (I have given pictures of what I mean in case there's any ambiguity that I leave open in these questions. Also so that if you want to number the R groups you've got a head-start) ...
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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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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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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 ...
WaterMolecule's user avatar
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280 views

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 ...
SmallCuteDogs's user avatar
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Do any pharmaceuticals increase in potency or toxicity over time?

Pursuing a question raised in these comments: Are there any known pharmaceuticals that increase in potency or toxicity during storage, or over periods of months to years? If not, what if we broaden ...
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Chemical interaction between Pterostilbene and Nicotinamide Riboside

Some supplement companies are putting a combinations of nicotinamide riboside and pterostilbene into the same capsule. Considering the stomach acid, water, body temperature, etc. I am wondering if ...
Retardi Grade's user avatar
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Cleaning of chlorbutyl plungers

This is my first post, so please bear with me. At work I have some chlorobutyl plungers that I need to clean from any residual material that might be left after production. A colleague of mine told ...
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What is the most likely reaction between minocycline and tramadol in physiological conditions?

Minocyline (left) and Tramadol (right) are two commonly prescribed medications containing typical organic functional groups. What would an expert chemist surmise as the first or most-likely reaction ...
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Odd color reaction with Marquis and MDMA

The textbook colour reaction of Marquis reagent (mixture cc. $\ce{H2SO4}$ + formaldehyde, optionally with some methanol to slow down polymerization) with MDMA (3,4-methylenedioxy-methamphetamine, the ...
netom's user avatar
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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 ...
mac179's user avatar
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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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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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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 ...
BND's user avatar
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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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Difference between docking and scoring?

I'm taking an undergraduate level class on computer based drug design. The class is more for biology students than people with a strong understanding in physics and computer science. With that said,...
CodeDependency's user avatar
1 vote
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51 views

How to characterise lipophilicity?

I was provided with a drug compound which is filling a hydrophobic pocket. The R group is changed and effects on the potency was measured; $\ce{R = -H, -CH3, -CH2F}$ were tested. As expected, the more ...
Codefailure's user avatar
1 vote
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64 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 ...
ashi2009's user avatar
1 vote
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279 views

Absorption of Diazepam/Valium

Why diazepam absorbs quickly when taken with metoclopramide? Does it because diazepam is absorbed from intestine like acetaminophen? If it does, why presence of food increases the absorption of ...
Theresa's user avatar
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Microscale Experimentation vs. Preparative Synthesis during drug development

I'm trying to understand the drug development stages, techniques and procedures. My understanding on the subject: Microscale experimentation Is used on early stages to find compounds reacting with ...
Stanislav Bashkyrtsev's user avatar
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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 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?
kvanderfluegh's user avatar
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43 views

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 ...
mac179's user avatar
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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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51 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 ...
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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 &...
Dhia Hassen's user avatar
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136 views

What is the structure-activity relationship of cocaine?

Cocaine is a widely known drug for both recreational and pharmacological uses. What exactly is the relationship of its structure to its drug activity?
Anna's user avatar
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-1 votes
1 answer
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Wouldn't a better term for smoking Crystal meth be condensing or vaporizing?

There isn't actually any chemical reaction taking place. The meth is heated, first it melts, then it vaporizes, but in the process it doesn't mix with other chemicals. It just merely changes state. ...
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