Coordination Polymers Particles (CPPs) with catechol functionalities hold promise for applications such as contrast agents or platforms for drug delivery. However, the characterisation of their coordination environment remains a challenge, in part due to their lack of a crystalline structure. This study explores the synergy of computational and spectroscopic techniques for elucidating the structures of iron-based CPPs.

We have synthesised CPPs based on ligands with catechol-catechol and catechol-pyridine as iron chelating moieties. To characterise these compounds, we employed UV-Vis, IR and Raman spectroscopies in combination with DFT to understand their coordination environment. These calculations were performed using B3LYP-D3BJ and the def2-TZVPP(Fe), TZVP(O,N) and SVP(C,H) methodology on simplified models of the CPPs.

The DFT model revealed different coordination environments and effectively reproduced the key features observed in the experimental spectra. The catechol-catechol complex showed a four-centre coordination with two catechol ligands bound to the iron, whereas the catechol-pyridine complex exhibited octahedral coordination, incorporating the pyridine rings into the coordination sphere. These findings were supported by the characteristic bands observed in the UV-Vis, centred at λ_max = 550nm, and IR and Raman spectra with catechol ring, Fe-O and Fe-N vibrations.

The computational proposed model effectively describes the key features observed in the synthesised polymers, demonstrating the power of combined experimental and computational approaches for elucidating the coordination environment in analogous CPPs systems.

Halogen bonds have been found to occur in organic, inorganic, and biological systems, these bonds can be defined as a short C-X---O-Y interaction, where the X---O distance is less than or equal to the sums of the respective van der Waals radius, and have recently attracted much attention in medical chemistry, chemical biology and supramolecular chemistry. A study of the solid-state intermolecular interactions of twenty-nine benzopyrans substituted with polyhaloalkyl groups was carried out by quantum chemical calculations using the Mercury and WinGX computer programs. Molecular structures were obtained from crystallographic information files (CIF) of the CCDC database. C-H---O, C-H---X, C-X---O and C-X---X type contacts, characterized as unconventional hydrogen bonds, were identified and calculated. The criteria used for distances and angles were d(D---A) < R(D) + R(A) + 0.50 and d(H---A) < R(H) + R(A) - 0.12°, D-H---A > 100.0°, where D is the donor atom, A is the acceptor atom, R is the Van der Waals radius and d is the interatomic distance. In addition, Etter's notation was used to describe sets of hydrogen bonds in organic crystals, detailing the intermolecular contacts and periodic arrangements of the crystal packing. It was corroborated that certain positions of halogen atoms and their interactions play an important role in stabilizing the crystal lattice.

Dementia is mainly caused by a chronic neurological disease called Alzheimer's disease (AD).Acetylcholinesterase (AChE) is an enzyme involved in the pathogenesis of neurodegenerative diseases. Its inhibition can improve the function of cholinergic neurons and modify the course of the disease.

Researchers have discovered new opportunities for the development of innovative compounds using computational tools. The molecular modeling tools used in this study are aimed at finding new effective drugs to treat Alzheimer's disease (AD). Therefore, we conducted a study to evaluate the effects of various newly developed N-substituted 5-chloro-2(3H)-benzoxazolone derivatives on AchE. The study was a molecular docking study using MOE (Molecular Operating Environment) software.

Molecular docking studies provide prospective evidence for identifying interactions between the active inhibitors and the AChE by predicting the manner of binding between the receptor and ligand, as well as their affinity.

The analysis showed that molecules L1 and L10 have significant affinity with score energies of -8.741 and -8.492 kcal/mol, respectively. These chemicals are considered the most promising based on their docking score energies and hydrogen bond lengths.

Therefore, the potential for further investigation of these compounds to develop drug compounds for the treatment of neurodegenerative diseases has been demonstrated.

Carbonic anhydrases (CA) are a group of zinc-containing enzymes involved in many physiological processes with their role in the maintenance of the equilibrium between bicarbonate and CO₂ levels. Human carbonic anhydrases (hCA) are recognized as important drug targets due to their major implication in the development of diseases including cancer.

Sulfanilamide derivatives were widely studied and showed remarkable efficiency in inhibiting carbonic anhydrases; with the presence of SO₂NH₂ in their structure. Therefore, sulfonamide moiety is considered as the leading scaffold in the search for new hCA inhibitors.

Moreover, the introduction of an enaminone to sulfonamide-based CA inhibitors showed an enhancement of the inhibitory activity.

In this context, we were interested in the in silico investigation of benzenesulfonamide derivatives containing β-enaminone that were synthesized from dicarbonyl compounds and sulfanilamide under microwave irradiation. The in silico assessment includes a molecular docking simulation against hCA II (PDB: 2AW1). The docked ligands showed good docking score values (-8.099 and -7.053 kcal.mol^-1), which indicates a good stability of the studied compounds within the active site. Further, significant interactions with the residues of the active site was observed including a metal coordination with the Zn 262, an H-bond with Thr199, and a pi-pi stacking with the side chain of His94, which are considered as the key interactions for a CA inhibition.

A complementary in silico study that involves an ADMET prediction was performed to learn more about the pharmacokinetics properties and the toxicity of the products in order to comprehend their ability to become drug-candidates.

Natural products often contain bioactive compounds such as polyphenols, flavonoids, benzoxanthones, and other phytochemicals that exhibit strong biological activities. Flavonoids, a class of polyphenolic compounds, are secondary metabolites found in various plant-based foods with potential applications in medicinal chemistry. They offer several medicinal benefits, including anticancer and anti-inflammatory properties as well as antioxidant activity and their ability to inhibit the xanthine oxidase enzyme. Xanthine oxidase (XO) is essential for purine metabolism, the process by which the body breaks down purines. According to published research, hypoxanthine undergoes hydroxylation by XO to form xanthine. This process involves oxidative hydroxylation of the substrate at the molybdenum (Mo) center, generating reactive oxygen species (ROS). Therefore, inhibiting XO could be a viable approach to managing diseases associated with the accumulation of uric acid and the production of ROS.To understand the interactions between the two selected benzoxanthone-flavonoids (Artonin E and (+)-Artobiloxanthone) and the XO enzyme, molecular docking was performed. For this study, we used the complex quercetin-XO from the RSC PDB (3NVY). Artonin E and (+)-Artobiloxanthone showed excellent stability inside the active site of the XO enzyme, with estimated docking scores of -9.64 and -7.99 kcal/mol, respectively. In addition, significant interactions, similar to those formed by the co-crystallized ligand, were present in the studied compounds, including hydrogen bonds and hydrophobic interactions with residues of the active site. Additionally, we conducted drug-likeness and ADMET property analyses of the compounds to evaluate their potential as therapeutic agents.

Introduction:

In the search for sustainable and environmentally friendly solutions, green solvents have attracted significant attention for their potential applications in pollution mitigation. They pave the way for the development of more efficient and sustainable methods for cleaning the environment, taking advantage of the unique properties of these green solvents [1,2].

Our research explores the molecular interactions between two naturally occurring green solvents, thymol and L-menthol. The first is found in many natural products. It is widely used for such purposes as medical disinfection. The second has various biological properties. It is used in a wide range of applications, including cosmetics, medicines and other consumer products.

Computational details:

To understand the behavior of one to the other, our work focuses on the study of the two separate systems and interactions due to their combination. This investigation helps to understand how this combination can improve their collective extraction capabilities. Structures, interaction stabilities and chemical descriptors are obtained with DFT.

Results and discussion:

GAPs increase considerably from monomers to dimers of thymol:L-menthol. Hence the increase in chemical reactivity. The values obtained for the chemical descriptors can contribute to the rational planning of experimental works. They confirm that thymol plays the role of nucleophile while L-menthol is the electrophile. Dimers, on the other hand, tend to be nucleophilic.

References:

[1] C. D’Hondt, D. Morineau, Journal of Molecular Liquids 365, 120145, (2022).

[2] P. A. Cablé, Y. Le Brech & F. Mutelet, Struct Chem 35, 321–339, (2024).

The rapid development of drug resistance and also the unsatisfactory status of actual treatment of bacterial and fungal infections make it necessary the existence of new active drugs. In this work, new synthesized thiourea derivatives compounds with pharmaceutical important applications was studied. The general chemical formula of the 2-thiophene carboxylic acid thiourea derivative is down below presented.

N-(p-"R"phenyl)-N’-(2-thenoyl)-thiourea, "R" = -Cl, -Br, -I, -CH3, -OCH3

Such compounds have antimicrobial activity against bacterial and fungal strains. Moreover, they come to offer significant advantages in future treatment strategies [1, 2]. In this research, Density Functional Theory (DFT) calculations was used and the five molecules was described in 6-311G(d,p) basis set, [3]. The optimized molecular structure and the energy of individual molecular orbitals were predicted for thioureide derivatives. For studied molecules, electronic properties such as ionization potential, electron affinity, and electronic excitation energies were calculated and compared in order to establish the beneficial traits of this possible future pharmaceuticals. Also, by DFT the vibrational frequencies, thermodynamic properties and NMR Chemical Shifts of molecules were predicted. To show how this calculation method matches well with the experimental data, we compared the FT-IR experimental data of the thioureide derivatives with the calculated frequencies of the proposed molecules. We found the candidates of which experimental FT-IR spectra are well matched with DFT calculation. Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and spectral behavior. The obtained results were compared and discussed.

Colorectal cancer ranks as the third most prevalent form of cancer on a global scale. The abnormal expression of Peroxiredoxin 1, or PRDX1, plays an important role in cancer progression and tumor cell survival. This makes inhibiting this protein a promising target for colorectal cancer treatment. In order to develop effective PRDX1 inhibitors, a drug design investigation based on computational methods was applied using a collection of recently synthesized compounds derived from two main chemical base structures: C-5 sulfenylated amino uracils and 1,2,3-triazole benzothiazole derivatives. Towards the PRDX1 protein PDB ID: 7WET, a molecular docking was performed on the studied compounds in complex with PRDX1. The 1,2,3-triazole benzothiazole derivatives show interesting docking results. in which nine top hits were distinguished by their formation of better stable complexes with PRDX1 in terms of E (binding) from −7.0 to −7.3 kcal/mol, namely, 7WET-L18, 7WET-L17, 7WET-L25, 7WET-L19, 7WET-L20, 7WET-L26, 7WET-L22, 7WET-L23, and 7WET-L24. And E of -6.8 kcal/mol for Celastrol as a known PRDX1 inhibitor, Moreover, a comprehensive assessment of ADME-TOX was conducted in order to anticipate the pharmacokinetic, pharmacodynamic , and toxicological characteristics of the compounds under investigation. The results obtained provide substantial backing for the potential use of these analogues in combating colorectal cancer.

Cancer remains a significant challenge, prompting exploration of new therapies. Breast cancer is the most prevalent among women, and current medications often have serious side effects. Additionally, there's limited research on natural resources that historically provided bioactive compounds with potential anti-cancer properties. This study examines two such resources: Cannabis sativa and Datura metel L., both known for their pharmacological diversity and traditional medicinal use. Cannabis sativa, with its major constituents Δ9-tetrahydrocannabinol (THC) and cannabidiol (CBD), has garnered considerable interest. Datura metel L., despite its toxicity, contains alkaloids like scopolamine and withametelin, which have shown cytotoxic properties against cancer cells. This study selected five breast cancer-related receptors, docking them against various phytoconstituents in both plants to identify potent cytotoxic entities. Target proteins were extracted from the PDB database, and docking studies were performed using AutoDock software. The docking scores of the phytochemicals were then compared with each other. The docking studies on Cannabis sativa revealed that apigenin (-8.15), β-caryophyllene oxide (-8.35), THCA (-8.84), epicatechin (-8.18), and vitexin (-9.58) showed good interaction with the PARP receptor (PDB ID: 5DS3), while cannabidiol (-8.38) and cannabichromene (-8.36) showed strong interactions with CDK4/6 (PDB ID: 6GS7). Additionally, strychnine (-9.99), naringin (-9.19), and luteolin (-8) demonstrated good interactions with the estrogen receptor (PDB ID: 3ERT). In the case of Datura metel L., withametelin (-10.69) and dinoxin B (-10.72) showed good interactions with the estrogen receptor (PDB ID: 3ERT), and scopolamine (-8.24) with CDK4/6 (PDB ID: 6GS7). These findings suggest that these phytoconstituents possess anticancer activities.

The crop residue after harvesting onion (Allium cepa) and garlic (Allium sativum) is significant and it has a great potential for use in developing value-added products due to presence of a range of bioactive compounds. A potential of compounds found in the crop residue extracts to be used in cosmetics was evaluated using a range of in silico approaches, including evaluation of their interactions with selected skin target proteins (SIRT1, TGF-beta and elastase). Molecular docking results obtained using AutoDockVina revealed that the strongest interaction between small molecules in garlic/onion extracts was observed with TGF-beta protein (-10.8 Kcal/mol – rutin; -9.5 Kcal/mol - procyanidin A2; -9.2 Kcal/mol – quercetin, kaempferol, epigallocatechin, epicatechin and catechin). SIRT1 protein showed the best interaction with quercetin (-8.9 Kcal/mol) and kaempferol (-8.8 Kcal/mol), while the elastase interacted favorably only with procyanidin A2 (-8.3 Kcal/mol) and rutin (-7.9 Kcal/mol). Potential side effects on the skin of an individual molecules in extracts of garlic and onion were predicted using regulated databases for skin sensitization tests (Ambit, SkinSensDB, Danish QSAR Database, SkinDoctorCP). By screening the most active molecules through the mentioned skin sensitization tests, it was confirmed that rutin and procyanidin A2 are not irritating or corrosive to the skin, while SkinSensDB and SkinDoctorCP test reported quercetin, epicatechin and catechin as non-sensitizer. The obtained results indicate a significant potential for the use of crop residue extracts in the development of skincare products from the sustainable resources while addressing the issues of waste.