The article presents the calculation of the structural and electronic characteristics of a conjugate consisting of the drug carboplatin (C6H12N2O4Pt) and a fullerenol (C60(OH)24) nanocarrier by the HF-3c method. Optimization of the geometric structure of the conjugate in an aqueous medium was carried out using the same level of theory and the polarizable continuum model. To clarify the nature of the intermolecular bond and assess the strength of the interaction between the carboplatin molecule and fullerenol, a topological analysis of the mechanisms of non-covalent interaction was performed based on the quantum theory of atoms in molecules. Individual paired atomic non-covalent interactions in the conjugate were analyzed and their energies were estimated using the correlation between the interaction energy and the characteristics of the electron density at the critical points of the bonds. It is shown that the conjugate is formed due to weak interaction forces between carboplatin and fullerenol, ensuring the release of the drug when delivering it to the corresponding DNA region without significant energy costs. The studied conjugates can be used for targeted drug delivery.

In 2022, the number of mpox cases spiked worldwide, leading to a surge in scientific research on members of the Orthopoxvirus genus and the discovery of new compounds exhibiting anti-orthopoxvirus activity. This work is devoted to the synthesis of compounds containing an adamantane fragment and the evaluation of their activity against the vaccinia virus, offering a possible mechanism of the antiviral action of the synthesized agents. Among all the studied adamantane derivatives, three compounds (2, 4, and 12) were found to demonstrate the highest antiviral activity, with the most promising compound 2 (N-(adamantan-1-yl)isonicotinamide) having the lowest toxicity level with a selectivity index (SI) of 115. The pharmacophoric profiles of these compounds are similar to the pharmacophoric profile of tecovirimat, an inhibitor of the membrane viral protein p37. Analysis of the results of molecular modeling suggests that the investigated compounds can inhibit the vaccinia virus by suppressing the phospholipase activity of membrane viral protein p37.

Acylation of substituted hydroxybenzaldehydes with hydrochloride of atophane acylchloride in dichloromethane in the presence of triethylamine gave esters, capable of forming (E)-azomethines when condensed with amines (4-aminoazobenzene, 4-aminoantipyrine) in methanol. In addition, an ester of atophane with a natural fragment of curcumin was obtained. Films based on (E)-azomethine with an azobenzene fragment were found to have a high polarizing ability.

This study investigates rational approaches to the targeted delivery of chemotherapeutic drugs, with a focus on cisplatin, and explores methods to enhance their cytotoxic effects. The work presents results from computer modeling of the structural and electronic characteristics of quinine, fullerene, and cisplatin. Using quantum-chemical modeling with the HF-3c/MINIS/MINIS11(d)(Cl)/def2-SV(P)ECP(Pt) level of theory, and accounting for intermolecular interactions within the ORCA 5.03 software package, the electronic structure and binding energy of cisplatin, quinine, and fullerene adducts, as well as their three- component systems, were investigated. By analyzing the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles they form, we concluded the most stable combinations. The study suggests a synergistic effect and outlines the potential use of the three-component system of cisplatin-quinine-fullerene C60(OH)24 in chemotherapy for oncology practice.

Formylphenyloxohydroepoxyisoindole carboxylates were prepared by the reaction of 4-hydroxy-3-methoxy-, 4-hydroxy-3-ethoxy- and 3-hydroxy-4-methoxybenzaldehydes with substituted isoindolecarboxylic acids {2-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic, 2-(3,4-dimethoxyphenethyl)1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic, 2-(benzo[d][1,3]dioxol-5-ylmethyl)-1-oxo1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic, 6-oxo-3,4,6,6a,7,8-hexahydro-2H,10bH-8,10a-epoxy[1,3]oxazino[2,3-a]isoindole-7-carboxylic, 2-(2,3-dichlorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic} in dichloromethane in the presence of dicyclohexylcarbodiimide. The corresponding (E)-azomethines were synthesized by condensation of formylphenyloxohydroepoxyisoindole carboxylates with 4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one in methanol.

Optimal procedures have been developed for the synthesis of substituted isothiazoles containing an active chlorine atom in position 5 of the heterocycle and various functional groups in position 3: carboxyl, hydroxymethyl, aldehyde. Based on these methods, previously undescribed compounds were obtained: 5-morpholino-substituted 3-hydroxymethyl-4- chloroisothiazole, 4-chloroisothiazole-3-carboxylic acid and its methyl ester. The resulting substances are reactive building blocks for organic synthesis of compounds with a high potential for biological activity.

Alkaloid-based urea derivatives were produced with high yield through the reaction of anabasine and cytisine with isoxazolylphenylcarbamates in boiling benzene. Their antitumor activity, in combination with the commonly used five anticancer drugs, namely cyclophosphane, fluorouracil, etoposide, cisplatin, ribomustine with different mechanisms of action, was investigated. Based on the quantum chemical calculations data and molecular docking, hypotheses have been put forward to explain their mutual influence when affecting C6 rat glioma model cells.

Replenishing the range of natural and synthetic medicinal substances with different anti-inflammatory activity is an urgent task of modern pharmaceuticals. Studying the anti-inflammatory activity of chemical compounds through bioscreening and in vitro and in vivo studies is a lengthy and labor-intensive procedure. This paper presents the data on the antyinflammatory activity of nitrogenous heterocyclic compounds on a model of acute exudative reaction (peritonitis) and comparison of the obtained data with the results of ab initio quantum chemical calculations using the density functional theory method. Among the 16 studied compounds, 7 representatives were identified with the highest potential antyinflammatory action.

Quantum chemical modeling using the Hartree–Fock theory level HF-3c/MINIS/MINIS11 (d)(Cl)/def2-SV(P) ECP(Pt) considering intermolecular interaction within the ORCA 5.03 software package was employed to study the electronic structure and binding energy of cisplatin, quinine, and fullerenol adducts and their three-component systems. Analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles formed by them indicated the probable stability of their combinations. The synergistic effects were examined and the prospects for using the three-component cisplatin–quinine–fullerenol C60(OH)24 system in cancer chemotherapy were discussed.

Tetraeicosahydroxyfullerene C60(OH)24 has a wide range of unique and useful properties that allow it to be successfully used in a number of sectors of the national economy. Interest in this compound is due to its extremely high biological potential, which manifests itself in a potentiating effect against malignant neoplasms (when used together with cisplatin) and as an agent for the delivery of radioactive isotopes in radiation medicine. This paper presents a convenient and easily scalable procedure for the synthesis and purification of C60(OH)24 tetraeicosahydroxyfullerene by catalytic bromination of C60 fullerene in liquid bromine in the presence of metallic iron. The technology of purification of the target product using ion exchange resins AB-17-8 and TOKEM-100 has been developed.

Arylmethylenebis(3-hydroxy-2-cyclohexen-1-ones) were obtained by condensation of 1,2-azole- and pyridine-substituted aromatic aldehydes of the vanillin series with 1,3-cyclohexanedione in methanol in the presence of trimethylamine. Catalytic cyclization using fibrous sulfocationite FIBAN K-1 gave corresponding 1,8-dioxooctahydroxanthenes.

In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3)2Cl2]) and fullerenol (C60(OH)24). The calculations were performed using the DFT/CAM-B3LYP/cc-pvdz/LanL2DZ(Pt) level of theory. Polarizable Continuum Model (PCM) was used for solvent phase calculations. From the results of the calculation of structural parameters and electronic structure for the C60(OH)24 - cisplatin conjugate, was concluded that in the aqueous solution stable hydrogen bonds are formed between the molecules of fullerenol and cisplatin. Biological activity descriptors were calculated, which showed that the conjugate has a higher reactivity than the cisplatin molecule.

Three-component cascade condensation of 2-naphthylamine, pyridinecarbaldehydes, and 1,3-cycloalkanediones in butanol under reflux conditions was used to synthesize 11-pyridinyl-7,8,9,11-tetrahydro-10 H -benzo[ f ]cyclopenta[ b ]quinolin-10-ones and 12-pyridinyl-8,9,11,12-tetrahydrobenzo[ a ]acridin-11(7 H )-ones. Quaternary ammonium salts of a number of benzocyclopentaquinolines and benzoacridines derivatives were obtained.

Various adamantane derivatives were obtained by the condensation of rimantadine with substituted hydroxy-benzaldehydes, esters and ethers based on them, as well as 1,2-azole-3-carbaldehydes, followed by reduction. Further acylation of derivatives with active amino and hydroxy groups yielded compounds containing two 1,2-azole fragments in one molecule.

An efficient method of producing quinine derivatives via reaction of acylation with 4,5-dichloroisothiazole-3-, 5-arylisoxazole-3-, adamantane- and hydrochlorides of pyridine-3- and pyridine-4-carbonyl chlorides was developed. All synthesized compounds were tested for antiviral, antimicrobial and analgesic activity. The most pronounced antibacterial activity was shown by the compounds 2e, 3b, 3c and 3e with isoxazole and pyridine fragments. It was found that most of the tested compounds showed significant analgesic activity reducing the pain response of animals to the irritating effect of acetic acid.

Fully optimized structures of the fullerenol (Fl=C-60(OH)(24)) - cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt-N bond length compared to the result for Cis and decrease of the Pt-Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt-N bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum and increase of the Pt-Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt-Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity.

A convenient one-step method for the synthesis of new bisacridine derivatives, containing fragments of 5-arylisoxazoles, 4,5-dichloroisothiazole, as well as isonicotinic acid residues covalently attached by ester groups to various positions of the aromatic core, was developed. A three-component cascade condensation of 1,5-naphthalenediamine, aldehydes, and cyclic β-dicarbonyl compounds was carried out by refluxing in butanol. Quaternary ammonium salts of synthesized bisacridine derivatives were obtained. It was shown that the synthesized bisacridine compounds form complexes with palladium LPdCl2, which exhibit high catalytic activity in the model Suzuki reaction in water in the absence of organic co-solvent.

A method for the synthesis of 5-arylisoxazole- and 4,5-dichloroisothiazole-3-carboxylic acids derivatives based on 4-acetyl- and 4-benzoylpyridine has been developed. Esters and amides were prepared by acylation of (pyridin-4-yl)methanols and (pyridin-4-yl)methanamines with acid chlorides of substituted 1,2-azole-3-carboxylic acids in ether or methylene chloride in the presence of triethylamine. Quaternary ammonium salts of synthesized pyridine derivatives were also obtained.

In order to therapeutically destroy oncological neoplasms chemotherapy or radiotherapy is usually applied, and in isotope medicine short-lived radionuclides are injected into the tumor (59Fe, 90Y, 95Zr, 99mTc, 106Ru, 114mIn, 147;148;155Eu, 170Tm, 188Re, 210Po, 222Rn, 230U, 237Pu, 240;241Cm, 253Es). Binary (or neutron-capture) is a technology developed for a selective effect on malignant neoplasms and using drugs tropic to tumors containing nonradioactive nuclides (10B, 113Cd, 157Gd etc.). Triadic is the sequential introduction into the body of a combination of two or more separately inactive and harmless components, tropic to tumor tissues and capable of selectively accumulating in them or entering into chemical interaction with each other and destroying tumor neoplasms under the influence of certain sensitizing external influences. The aim of this work is quantum-chemical simulation of the electronic structure and analysis of the thermodynamic stability of new cortisone-fullerenol agents for the treatment of tumor neoplasms. The need for preliminary studies of modeling such objects is due to the very high labor intensity, cost and complexity of their practical production.