Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In partic...
This paper deals with the results of quantum chemical modeling of the monoacyl-sn-glycerol 2D cluster formation at the air/water interface using a semi-empirical PM3 method. The impact of the 2 or 3 positions of the acyl substituent on the thermodyna...
The rapid increase of industrial activities leads to serious environmental pollution, especially, in aqueous systems and particularly with heavy metals. Cadmium, one of the most poisonous elements, is rapidly accumulated in the human body, therefore,...
Aerosol optical and chemical properties play a major role in the retrieval of PM2.5 concentrations based on aerosol optical depth (AOD) data from satellites in the conventional semiempirical model (SEM). However, limited observation information hinde...
Molecular interactions of plumbagin inclusion complexes with β-cyclodextrin (BCD), dimethyl--cyclodextrin (MBCD), and hydroxypropyl-β-cyclodextrin (HPBCD) were investigated by semi-empirical, Parameterization Method 6 and 7 (PM6, and PM7) in the aque...
The 1,3-dipolar cycloaddition reaction of N-benzyl-C-(2-furyl)nitrones with electron-rich alkenes gives preferentially trans-substituted 3,5-disubstituted isoxazolidines (endo approach). These experimental results are in good qualitative agreement wi...
The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary...
Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The...
A novel method for the synthesis of bile acid derivatives has been developed using “click chemistry”. Intermolecular 1,3-dipolar cycloaddition of the propargyl ester of bile acids and azide groups of 1,3,5-tris(azidomethyl)benzene gave a new quasi-po...
This study examines whether the use of more accurate embedding potentials improves the convergence of quantum mechanics/molecular mechanics (QM/MM) models with respect to the size of the QM region. In conjunction with density functional theory calcul...
New quaternary alkylammonium conjugates of steroids were obtained by two step reaction of sterols (ergosterol, cholesterol, dihydrocholesterol) with bromoacetic acid bromide, followed by bimolecular nucleophilic substitution with a long chain tertiar...
The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these...
The thermal and acid-catalyzed intramolecular rearrangement of the (Z)- and (E)-cyclodecene-1,4-dione compounds deriving from steroids, 2a,b and 3a,b, respectively, proceeds stereoselectively to give the corresponding configurationally different spir...
New dimeric quaternary alkylammonium conjugates of sterols were obtained by two step reactions of ergosterol, cholesterol and cholestanol with bromoacetic acid bromide, followed by bimolecular nucleophilic substitution with N,N,N',N'-tetramethyl-1,3...
The interaction between single- or double-charged anions of bromocresol purple (BP) and cyanine cations (quinaldine blue, QB, or quinaldine red, QR) at concentrations of dyes 5.0·10−7–4.0·10−5 mol/L has been investigat...
New quaternary 3-phthalimidopropylammonium conjugates of steroids were obtained by reaction of sterols (ergosterol, cholesterol, cholestanol) and bile acids (lithocholic, deoxycholic, cholic) with bromoacetic acid bromide to give sterol 3β-bromoaceta...
The corannulene pincer (also known in the literature as the buckycatcher) is a fascinating system that may encapsulate, among other molecules, the
In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis...
Vascular endothelial growth factor receptor 2 (VEGFR2) is a key receptor in the angiogenesis process. The VEGFR2 expression is upregulated in many cancers so this receptor is an important target for anticancer agents. In the present paper, we analyse...
Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-th...
This work investigates the behavior of carbon dioxide (CO2) near the surface of different single-atom alloys to evaluate their potential as catalysts for decarbonization processes. Specifically, 26 transition metals from the first three transition se...
The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution...
The series of fifteen synthesized 4-hydroxycoumarin derivatives was subjected to antioxidant activity evaluation in vitro, through total antioxidant capacity, 1,1-diphenyl-2-picryl-hydrazyl (DPPH), hydroxyl radical, lipid peroxide scavenging and chel...
The chirality quantification is of great importance in structural biology, where the differences in proteins twisting can provide essentially different physiological effects. However, this aspect of the chirality is still poorly studied for helix-lik...
Two new esters of lasalocid, that are more hydrophilic, with glucose (LasGlu) and xylitol (LasX), have been synthesized, and their complexation of monovalent cations has been studied by various spectrometric and spectroscopic methods, such as ESI mas...
Several quantum-mechanics-based descriptors were derived for a diverse set of48 organic compounds using AM1, PM3, HF/6-31 G, and DFT-B3LYP/6-31 G (d) level ofthe theory. LC50 values of acute toxicity of the compounds were correlated to the fatheadmin...
Selecting appropriate computational methods for organic crystals becomes particularly challenging for systems containing heavy halogens like bromine, whose complex electronic structures and diverse non-covalent interactions challenge approximate meth...
Low-viscosity epoxy-containing diluents are used to reduce the initial viscosity of highly filled, wear-resistant epoxy systems and to improve filler wetting and dispersion. This study determined physical parameters by an atomic-increment approach an...
The use of nanodiamonds as anticancer drug delivery vehicles has received much attention in recent years. In this theoretical paper, we propose using different esterification methods for nanodiamonds. The monomers proposed are 2-hydroxypropanal, poly...
New dimeric, trimeric and tetrameric quaternary ammonium salts were accomplished by reaction of tertiary alkyldimethyl amines with appropriate bromomethylbenzene derivatives. A series of new cationic surfactants contain different alkyl chain lengths...
A new green and highly sensitive method for the determination of rhodamine B (RhB) by deep eutectic solvent-based vortex-assisted liquid–liquid microextraction with fluorescence detection (DES-VALLME-FLD) was developed. The extraction efficienc...
This article reports the synthesis, characterization, geometrical optimization, and biological studies of new MBH-based organometallic compounds of medicinal significance. The ligand (MNHA) was prepared via the Morita–Baylis–Hillman (MBH)...
An environmentally friendly and highly sensitive analytical method for the determination of the dye Eosin Y (EY) was developed utilizing vortex-assisted liquid–liquid microextraction based on deep eutectic solvents (DESs), combined with fluores...
The present study focuses on the synthesis of a new guanidine-functionalized disiloxane used as a ligand to obtain copper(II) complexes linked through hydrogen bonding into supramolecular structures. A two-step procedure was used to prepare the guani...
Environment-friendly materials (e.g., Honey and Mint) are used as corrosion inhibitors for aluminum in hydrochloric acid (HCl) using both the density functional theory (DFT) at the B3LYP/6–31G* basis set level and semi-empirical methods (AM1, P...
Tecovirimat is an antiviral agent approved for the treatment of orthopoxvirus infections including smallpox, cowpox and monkeypox. A key challenge in its synthesis lies in the generation of maleimide intermediates, which traditionally requires high-t...
This work is devoted to the study of nanosized polymer polyvinylidene fluoride (PVDF) thin ferroelectric films (two-dimensional ferroelectrics) and their composites with graphene layers, using molecular dynamics methods to (1) study and calculate the...
In recent years, graphene (CC) and hexagonal boron nitride (h-BN) have been widely used in water purification and environmental remediation because of their unique physical and chemical properties. Therefore, based on the reaction enthalpy, equilibri...
Despite recent progress in the development of novel potent HIV-1 entry/fusion inhibitors, there are currently no licensed antiviral drugs based on inhibiting the critical interactions of the HIV-1 envelope gp120 protein with cellular receptor CD4. In...
An investigation of the structure and drug release mechanism of a drug delivery system is proposed on the basis of semi-empirical and ab initio computations in vacuum stage. Cis-aconityl linkage is used to improve the interaction between an anti-canc...
The reference literature contains data on the ideal gas-phase heat capacities and enthalpies of substances obtained experimentally. In this brief report, the highly accurate and simple unified analytical dependences of the heat capacity and enthalpy...
The title ligand (L”x), methyl 2-((4-cyanophenyl)(hydroxy)methyl)acrylate was synthesized following the Morita-Baylis-Hillman reaction scheme. Spectroscopic techniques such as: UV- Visible, FT-IR, ESI-MS, and 1H NMR helped in characterization o...
An efficient method of thiol group introduction to the structure of common natural products and synthetic active compounds with recognized biological efficacy such genistein (1), 5,11-dimethyl-5H-indolo[2,3-b]quinolin (2), capecitabine (3), diosgenin...
Imidazolium-based ionic liquids (ILs) have been regarded as green solvents owing to their unique properties. Among these, the melting point is key to their excellent performance in applications such as catalysis, biomass processing, and energy storag...
The rise of straintronics—the possibility of fine-tuning the electronic properties of nanosystems by applying strain to them—has enhanced the interest in characterizing the mechanical properties of these systems when they are subjected to...
Quaternary ammonium compounds (QACs) are a group of compounds of great economic significance. They are widely used as emulsifiers, detergents, solubilizers and corrosion inhibitors in household and industrial products. Due to their excellent antimicr...
Arsenic (As) contamination of soils is a critical environmental and geochemical concern, with its mobility and bioavailability largely controlled by molecular-scale interactions with soil minerals. This study investigates the adsorption behavior of a...
Alkaloids are naturally occurring metabolites with a wide variety of pharmacological activities and applications in science, particularly in medicinal chemistry as anti-inflammatory drugs. Because they can be labelled as active or inactive compounds...
The current work reports an extended theoretical study from our previous experimental work for the enantioselective extraction of amlodipine enantiomers in a biphasic recognition chiral extraction system (BRCES) consisting of hydrophobic D-diisopropy...
Through reducing the system InCl3-Li-DTBB(cat.) in THF at room temperature and in the absence of any additives or anti-caking ligand, we have synthesized indium nanoparticles (InNPs) of about 4 nm. The catalyst was employed in the allylation of carbo...