Questions tagged [medicinal-chemistry]

Medicinal chemistry is the process of design, synthesis, and testing of molecules (drugs) for the treatment of infection and disease. The medicinal-chemistry tag should be applied to all questions relating to this process, from the theoretical aspects of drug design (screening, computational studies, synthesis planning) to the practical aspects of the actual synthesis, characterisation and testing of the molecule.

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In molecular docking why we use allopurinol as a standard molecule against 1N5X while designing XO inhibitors?

In the molecular docking with 1N5X(pdb id), why we use allopurinol as a standard instead of febuxostat. The binding energy for allopurinol is much lower as compared to febuxostat.
Chiral_Pritam_Saha's user avatar
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Reaction of Carbon disulfide [closed]

I want to understand the mechanism of the reaction between 1, 2-diaminobenzene with carbon disulfide to create benzimidazole thiol, and the name of the type of the reaction
OSAMA AHMED's user avatar
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1 answer
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Are trazodone and risperidone chemically related?

I am not a chemist and I didn't find any data on this at all but from a look over the two dimensional diagrams of the two molecules trazodone and risperidone I see a bit of resembelence, especially in ...
traveler's user avatar
1 vote
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Rule for which heterocycles are stable?

In medicinal chemistry, is there a rule for which aromatic heterocycles are stable? I've heard that heterocycles with 3+ adjacent nitrogens for example are unstable. However looking in ChEMBL at 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?
user139229's user avatar
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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 ...
Neal Conroy's user avatar
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1 answer
66 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 ...
Bruce Zhou's user avatar
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1 answer
269 views

Integration of Artificial Intelligence in Chemistry [closed]

How is Artificial Intelligence impacting the design and discovery of new compounds and medications? Given the rapid advancements in artificial intelligence and machine learning methodologies over the ...
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How can I make a polyurethane formulae more adhesive?

For a project I'm working on, how can I make polyurethane more adhesive and able to stick to surfaces more effectively, not necessarily super-glue like but just stickier properties. What other ...
Poppy's user avatar
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2 votes
1 answer
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Why is guanine sometimes referred to as "Acyclovir Impurity B"?

"Acyclovir Impurity B" is the name for guanine used by a handful of relatively low-traffic websites. Googling the term shows this. It is nearly always with a capital letter at the beginning ...
Matthew Christopher Bartsh's user avatar
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1 answer
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synthetic procedure for 1,3,4 thiadiazole from acylhydrazide [closed]

I wanted to synthesize 1,3,4 thiadiazole-2- thiol substituted to benzoic acid the reaction has to happen in such a way that the "acid hydrazide" group of benzoic acid hydrazide has to ...
Dina's user avatar
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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), ...
feetwet's user avatar
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2 votes
2 answers
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How to make a paste out of vinegar?

I am trying to make a smooth vinegar cream for short term use of up to about 3 months (i.e. no preservatives are needed if stored in a cool place). Vinegars such as apple cider vinegar or pure acetic ...
user9303970's user avatar
2 votes
1 answer
516 views

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 ...
BCLC's user avatar
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Selective secondary amide/lactam hydrolysis

I am working on a synthesis for a compound (4-aminophenol with alkyl chain and lactam at carbon 2). The final step of the synthesis involves hydroylsis of the secondary amide at carbon 4. My problem ...
ChemistA's user avatar
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1 answer
255 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 ...
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 ...
Don_S's user avatar
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What is a spiroketal compound?

I read a medicinal chemistry book about SGLT2 inhibitors. One of them is tofogliflozin. In that book, they refer to it as spiroketal. Is the spiroketal functional group the red part in this picture? ...
jacobdavis's user avatar
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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 ...
andrewH'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 ...
Bogwaffles's user avatar
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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
1 vote
3 answers
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When an aqueous extract of a substance is said to be administered at a certain quantity, is the quoted mass analogous to one as original substance?

I'm trying to read studies about the possible toxicity of the leaves of some plant often said to possess positive medicinal properties. In the studies, performed on rats, it is usually said that an ...
TLSO's user avatar
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2 answers
315 views

Why are most medicines in salt form? [duplicate]

Is there a reason for why most medicines are in salt form? Why not have them in conjugate base form?
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Why are nanoliposome encapsulated antibiotics still so unavailable despite being so effective?

I wasnt sure how the phrase the headline question really nor if this is the right place to ask it, but i'm primarily interested in the chemical synthesis aspect and the experience of chemists ...
Furious Gamer's user avatar
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539 views

Are there any ADME predictions tools available for Python/RDKit?

Is there any Pythonic way (a.k.a: a module, an rdkit package, etc) or an API I can use for ADME predictions? I need to prioritize some compounds for purchase/synthesis and some sort of ADME scoring ...
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1 vote
1 answer
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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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4 votes
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Can bis-quaternary aromatic compounds act directly on acetylcholine receptors?

The book Cholinesterases and Anticholinesterase Agents gives examples of bis-quaternary aromatic compounds that are capable of inhibiting acetylcholinesterase. Page 400 gives examples of some such ...
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2 votes
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165 views

Why does sodium citrate in water turn black when blueberries are added?

I recently started making oral rehydration therapy for someone I'm taking care of who developed POTS after COVID-19 infection. (ORT was recommended by their doctor.) I use the standard ingredients of ...
jessefivey's user avatar
2 votes
0 answers
78 views

Why is chlorpromazine not characterized as tricyclic? [closed]

Chlorpromazine is an old ("typical") anti-psychotic medication with a chemical structure which I as a non chemist find almost identical to that of all "ine" tricyclic anti ...
guesto's user avatar
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Bioisosteric replacement using SMARTS (KNIME and RDKit)

I am trying to create a KNIME workflow that would accept a list of compounds and carry out bioisosteric replacements (we will use the following example here: carboxylic acid to tetrazole) ...
Antoine Lacour's user avatar
2 votes
0 answers
119 views

On drug-like criteria and QM9 dataset

According to the book Machine Learning Meets Quantum Physics QM9 is built up from $\sim 134 \mathrm{k}$ drug-like molecules with up to nine heavy atoms (C, N, O, or F). I'm assuming that drug-like ...
Blade's user avatar
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3 votes
0 answers
119 views

Why does high blood gas partition coefficient of a inhalational anaesthetic drug mean slower induction of anesthesia?

High blood gas partition coefficient of a drug corresponds to higher solubility of the drug in blood leading to high concentration of the drug in blood with respect to gas (air in alveoli). If the ...
Kavya Chandrasekaran's user avatar
-1 votes
2 answers
1k views

Antibacterial properties of Ethanol and Isopropanol [closed]

Ethyl alcohol is widely used in beverages, while isopropyl alcohol is commonly sold as an antiseptic. However, some use both ethyl alcohol and isopropyl alcohol as antibacterial protection. I am ...
HYDR0GEN's user avatar
1 vote
0 answers
915 views

Is levomenthol superior to Menthol as a pain killer in humans and what are the ways to determine this?

I desire to learn whether levomenthol is superior to Menthol as a pain killer in humans. I didn't find a wiki article about levomenthol and the article Menthol doesn't mention this molecule. The ...
user avatar
9 votes
2 answers
418 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 ...
Aniruddha Deb's user avatar
1 vote
2 answers
91 views

Is a liquid vitamin E supplement possible without additives? [closed]

Looking at E vitamin products sold commercially, all “pure vitamin E oil” products seem to be for skincare rather than consumption as a supplement. I have read that d-alpha tocopherol is the form of ...
Sam_Butler's user avatar
2 votes
0 answers
247 views

Calculating the solubility of aspirin in water

I am trying to investigate the relationship between the solubility of aspirin in water with the relationship to some variables. In my investigation, I seem to be stuck with the calculation of finding ...
EPIC Tube HD's user avatar
0 votes
1 answer
79 views

What is the maximum amount of medicine that could accumulate in the body if the compound has a half-life of 24 hours? [closed]

If a patient is prescribed 25 mg per day of a compound that has a half-life of roughly 24 hours, what is the maximum accumulated amount of the medicine that would build in the patients body?
doremi's user avatar
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1 vote
0 answers
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How did the tablet become like this?

How did the tablet become like this? There was a gap in the packet, so I'm guessing it reacted with moisture but is it so? Edit: Composition of 'Tendocare'- Chondroitin Sulfate and Vitamin C ...
Tapi's user avatar
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0 votes
3 answers
280 views

Strontium-89 vs strontium-90

Why is radioactive strontium-89 is considered medically useful for bones (along with other benefits) whereas strontium-90 (also being radioactive) is harmful for human body? How does the addition of ...
Vicky Dev's user avatar
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4 votes
1 answer
381 views

Why is barium used instead of bismuth as a contrast in gastrointestinal xrays?

Why is barium used instead of bismuth as a contrast in gastrointestinal x-rays? Bismuth is a heavy metal that has a relatively low toxicity in comparison to barium. Is there a particular property of ...
user148298's user avatar
-1 votes
1 answer
98 views

Separation of sugar and fat in a column chromatography [closed]

I am chemist at organic and bioorganic chemistry,I want to know if we are separating sugar and fat in a column chromatography who will be down first ? and why ? Thank you.
Alexander's user avatar
-1 votes
1 answer
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Which of these chemicals share a likeness in structure with benzodiazepines causing false-positives in urine tests? [closed]

Below are potential culprits: Quetiapine, Oxcarbazepine, and Valproate feature in the current medicine regime. Olanzapine was discontinued quite recently. Quetiapine XR (increased to 400mg) and an ...
Warren van Rooyen's user avatar
-1 votes
1 answer
36 views

Medicines in the fridge [closed]

Why are there some medicines that are put in the fridge? Thanks
h2024746's user avatar
16 votes
1 answer
17k views

How to count free rotatable bonds

I am having difficulties to count the number of free rotating bonds for the Lipinski and Veber rules. What are the rules in doing so? In Vemurafenib (shown above), which bonds are considered ...
Adam's user avatar
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2 votes
1 answer
102 views

Tip of my tongue: what is the name of this process?

I remember back in Chemistry class, we did this thing where we would drop some liquid into a solvent. The moment it touched the solvent, it would turn into a gel sphere with the solvent inside it, and ...
Yousef Amar's user avatar
11 votes
1 answer
351 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 ...
xavier_fakerat's user avatar
1 vote
0 answers
2k views

How to convert lidocaine hydrochloride to lidocaine base?

I'm a hobbyist, no pro. I've got a formulation for a topical anesthetic I'm trying to mimic. It calls for lidocaine, ethoxydiglycol (also known as diethylene glycol monoethyl ether) and a couple of ...
Average Joe's user avatar
2 votes
2 answers
2k views

NaHCO3 required to raise pH of weak HCl solution from 3.5 to 7.2 (doubting my calculations)

I'm a dentist, working on a medical device that will make shots at the dentist office hurt a lot less. The device mixes a drug (2% Lidocaine) that has been acidified with $\ce{HCl}$ to pH 3.5 for ...
JSK28031's user avatar
2 votes
0 answers
1k views

How do you remove residual Lawesson's reagent after thionation?

I am currently synthesizing a peptidomimetic bioisostere that replaces an oxygen with a sulfur. I use lawesson's reagent to achieve this, and althought the reaction works and despite running it ...
lostchemist's user avatar