In the search to cover urgent need combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from plant Helichrysum caespititium of Asteraceae family, is used traditional African medicine. Caespitate an acylphloroglucinol with biological activity. Acylphloroglucinols attracted for treating tuberculosis due their structural characteristics, highlighting stabilizing effect intramolecular hydrogen bonds (IHBs). this work, a...

Abstract Context Malaria and cancer tend to become drug-resistant a few years after drug is introduced into clinical use. This prompts the search for new molecular structures that are sufficiently different from drugs which resistance has developed. The present work considers eight selected acylphloroglucinols (ACPLs) with proven antimalarial and/or anticancer activities. ACPLs compounds of natural origin structurally derivative 1,3,5-trihydroxybenzene characterized by presence an acyl group...

Acylphloroglucinols are a broad class of compounds, derivatives from 1,3,5-trihydroxybenzene, and exhibiting variety biological activities. They characterized by the presence at least one COR group, whose sp2 O can form an intramolecular hydrogen bond with neighboring phenolic OH. This H-bond plays dominant roles in determining conformational preferences energy, is expected to play significant activity mechanisms, which strongly motivates study its characteristics solution. A computational...

Acylphloroglucinols (ACPLs) are phloroglucinol derivatives characterised by the presence of a COR group and exhibiting variety biological activities, making them potentially interesting for drug development. The structural these compounds prompts specific studies relevant features characterising significant subsets compounds. One more is presence, in various structures, additional intramolecular hydrogen bonds (IHBs), besides one between sp2 O an ortho phenol OH, which characterises all...

Various international perspectives from selected regions where substantial work is being done on green and sustainable chemistry education emphasize a systems thinking framework. Common to most of the inclusion more global paradigms involving economic, environmental, political, social aspects as fundamental issues in formerly merely technical scientific discussions, well development laboratory experiences, training sessions, written materials, discussion meetings, conferences. We include...

Abstract Acylphloroglucinols are a broad class of phloroglucinol derivatives characterized by the presence COR group, where R is more often an alkyl chain. They largely present in natural sources and exhibit variety biological activities, including antibacterial, antiviral, antifungal, antitumor, antioxidant, antimalarial. This work reports results systematic conformational study ( vacuo , chloroform, acetonitrile, water) representative number (118) actual model acylphloroglucinol...

Abstract Acylphloroglucinols (ACPLs) are polyphenolic compounds derivative from phloroglucinol, characterized by the presence of at least one COR group and exhibiting a variety biological activities, which makes them interesting for drug development possibilities. This study investigates patterns in ways weaker intramolecular hydrogen bonds contribute to their conformational stabilization, considering CH···O H‐bonds, present all ACPLs, OH···π ACPLs or more substituents contain π bond...

Abstract Acylphloroglucinols constitute a broad class of compounds, derivatives 1,3,5‐trihydroxybenzene, characterized by at least one COR group and exhibiting variety biological activities. The presence several hydrogen bond donor or acceptor sites (the three phenol OH the phloroglucinol moiety sp 2 O group), their comparatively close spacing, makes study adducts with explicit water molecules particularly interesting, because it is possible to consider in which surround entire...

Abstract 2,4,6‐Trihydroxybenzoic acid (FA) is the carboxylic of phloroglucinol and, in turn, parent compound many biologically active compounds. The biological activities FA are “extreme” among trihydroxybenzoic acids (e.g., lowest antioxidant activity, highest toxicity toward crustaceans). A complete MP2/6‐31++G(d,p) conformational study vacuo shows that energy conformers contain two intramolecular hydrogen bonds between COOH function and ortho phenolic OH, with Z form preferred over E...

Abstract Polyhydroxybenzenes are the parent compounds of large classes derivatives, many which exhibit biological activities. The study derivatives highlights importance conformation stabilizing factors compounds. To identify these factors, a systematic comparative polyhydroxybenzenes was carried out through computational all possible structures and conformers in vacuo three solvents differing by their polarities types interactions with solute molecule (water, chloroform, acetonitrile);...

Arzanol is a naturally-occurring prenylated acylphloroglucinol isolated from Helichrysum italicum and exhibiting anti-oxidant, antibiotic antiviral activities. The molecule contains an α-pyrone moiety attached to the phloroglucinol through methylene bridge. presence of several hydrogen bond donor or acceptor sites makes intramolecular bonding patterns dominant stabilising factor. Conformers with all possible different were calculated at HF/6-31G(d,p) DFT/B3LYP/6-31+G(d,p) levels fully...

B3LYP/6-311+G* calculations were performed on five phenolic pent-4-en-1-yne derivatives, namely rooperol, dehydroxyrooperol I and II, bis-dehydroxyrooperol, hypoxoside, to investigate compare their antioxidant radical scavenging properties. The main objectives model, for the first time, properties of II clarify possible role hypoxoside as scavenger provide insight into molecular geometry factors influencing derivatives. study was conducted by checking molecules' ability two antiradical...

Many industrial processes, several natural processes involving non-living matter, and all the occurring within living organisms take place in solution. This means that molecules playing active roles are present another medium, called solvent. The solute surrounded by solvent interact with them. Understanding nature strength of these interactions, way which they modify properties molecules, is important for a better understanding chemical solution, including possible those processes....

Many industrial processes, several natural processes involving non-living matter, and all the occurring within living organisms take place in solution. This means that molecules playing active roles are present another medium, called solvent. The solute surrounded by solvent interact with them. Understanding nature strength of these interactions, way which they modify properties molecules, is important for a better understanding chemical solution, including possible those processes....

The water solvent effects on the caespitate molecule—an acylated and prenylated phloroglucinol of natural origin exhibiting antibacterial antifungal activities—are investigated both as bulk considering explicit molecules H-bonded to its donor acceptor centers. All calculations are performed at HF/6-31G(d,p) level effect is calculated with PCM method. without show a change in relative energy pattern, for which five lowest conformers have only intramolecular hydrogen bond involving carbonyl O...

Abstract Hydroxybenzenes are the parent compounds of large classes derivatives, many which exhibit biological activities. This work presents results a comparative study dimers selected hydroxybenzenes, considering all possible mutual geometrical arrangements two monomers and comparing their relative stabilities interaction energies. The OH···OH hydrogen bond between is dominant stabilizing factor, with frequent preference for perpendicularity aromatic rings. CH···O unconventional H‐bonds,...