By the fact of finding 43 relationships, we have shown that the reduction potentials, dimerization potentials and potentials in half-equivalent point on titration of aryldiazonium cations XC6H4N+≡N (chemical reduction with K4[Fe(CN)6] and TiCl3 in wa...
In this paper, the relationships between the thermomechanical treatments (TMT), the microstructural evolution the mechanical properties of Ti17 alloy were investigated. The results indicate the coarsening behavior of lamellar α was sensitive to...
Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsen...
A multivariate adaptive regression splines (MARSplines) approach was applied to the quantitative structure–activity relationship studies of antitumor activity against murine leukemia L1210 of anthrapyrazoles, as well as activated coagulation fa...
Diterpenoid alkaloids are extracted from plants. These compounds have broad biological activities, including effects on the cardiovascular system, anti-inflammatory and analgesic actions, and anti-tumor activity. The anti-inflammatory activity was de...
Median lethal concentration values are commonly used to express the relative risk related to the acute toxicity of chemicals. In this paper, we considered rat and mouse acute toxicity (LD50) data of organophosphorous compounds (OPs) with diverse stru...
Sulfonamides are a classic group of chemotherapeutic drugs with a broad spectrum of pharmacological action, including anticancer activity. In this work, reversed-phase high-performance liquid chromatography and biomimetic chromatography were applied...
Prediction of the retention time from the molecular structure using quantitative structure-retention relationships is a powerful tool for the development of methods in reversed-phase HPLC. However, its fundamental limitation lies in the fact that low...
In this work, we employed a non-linear programming (NLP) approach via quantitative structure–retention relationships (QSRRs) modelling for prediction of elution order in reversed phase-liquid chromatography. With our rapid and efficient approac...
Estuaries are areas where runoff and tide interact. Tidal waves propagate upstream from river mouths and produce tidal currents and tidal level variations along rivers. Based on the hydrological frequency analysis of river discharge in the dry season...
The OH-initiated reaction rate constants (kOH) are of great importance to measure atmospheric behaviors of polychlorinated dibenzo-p-dioxins (PCDDs) in the environment. The rate constants of 75 PCDDs with the OH radical at 298.15 K have been calculat...
Triazolopyrimidine and its analogs represent an important scaffold in medicinal chemistry research. The heterocycle of 1,2,4-triazolo[1,5-a] pyrimidine (1,2,4-TAP) serves as a bioisostere candidate for purine scaffolds, N-acetylated lysine, and carbo...
Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous contaminants found in the environment. Immunoassays represent useful analytical methods to complement traditional analytical procedures for PAHs. Cross-reactivity (CR) is a very useful character...
Screening of bioactive components is important for modernization and quality control of herbal medicines, while the traditional bioassay-guided phytochemical approach is time-consuming and laborious. The presented study proposes a strategy for rapid...
In recent years, lubricant research has developed from empirical to theoretical, from descriptive to rational, from qualitative to quantitative, and from macroscopic to microscopic studies. This review presents the new concept of the quantitative str...
Due to their beneficial effects on human health, antioxidant peptides have attracted much attention from researchers. However, the structure-activity relationships of antioxidant peptides have not been fully understood. In this paper, quantitative st...
In the toxicological testing of new small-molecule compounds, it is desirable to establish in silico test methods to predict toxicity instead of relying on animal testing. Since quantitative structure–activity relationships (QSARs) can predict...
A quantitative structure–property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol–water partition coefficient (lg POW), water solubility (lg W) and the chrom...
The development of chirality descriptors for quantitative chirality structure–activity relationship (QCSAR) modeling has always attracted attention, owing to the importance of chiral molecules in pharmaceutical, agriculture, food, and fragrance...
Investigation of the degradation kinetics of perfluorooctanoic acid (PFOA) has been carried out to calculate rate constants of the main elementary reactions using the multichannel Rice-Ramsperger-Kassel-Marcus theory and canonical variational trans...
Quantitative precipitation estimation (QPE) from radar reflectivity is fundamental for weather nowcasting and water resource management. Conventional Z-R relationship formulas, derived from Rayleigh scattering theory, rely heavily on empirical parame...
The skin permeability (Kp) defines the rate of a chemical penetrating across the stratum corneum. This value is widely used to quantitatively describe the transport of molecules in the outermost layer of epidermal skin and indicate the significance o...
The lower flammability limit (LFL) is one of the most important parameters for evaluating the fire and explosion hazards of flammable gases or vapors. This study proposed quantitative structure−property relationship (QSPR) models to predict the LFL o...
A quantitative structure-property relationship (QSPR) model is proposed to explore the relationship between the pKa of various compounds and their structures. Through QSPR studies, the relationship between the structure and properties can be obtained...
This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the cal...
A comparative quantitative structure–retention relationship (QSRR) study was carried out to predict the retention time of polycyclic aromatic hydrocarbons (PAHs) using molecular descriptors. The molecular descriptors were generated by the softw...
Janus kinase 2 (JAK2) inhibitors represent a promising therapeutic class of anticancer agents against many myeloproliferative disorders. Bioactivity data on pIC
A quantitative structure – antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized b...
Objective: The aim of this study was to develop quantitative structure–pharmacokinetics relationship (QSPKR) models for a group of xanthine derivatives with proven pharmacological activity and to investigate its applicability for the prediction...
In an ongoing research program for the development of new anti-tuberculosis drugs, we synthesized three series (A, B, and C) of 7-chloro-4-aminoquinolines, which were evaluated in vitro against Mycobacterium tuberculosis (MTB). Now, we report the ant...
The dynamic predator–prey relations in the food web are vital for understanding the function and structure of ecosystems. Dietary estimation is a research hotspot of quantitative ecology, providing key insights into predator–prey relation...
Recently developed quantitative structure–activity relationship (QSAR) prediction uses machine learning techniques with analytical signals from the full scan of mass spectra as input, and does not need exhaustive structural determination to ass...
Quantitative structure-retention relationships (QSRRs) have successfully been developed for naturally occurring phenolic compounds in a reversed-phase liquid chromatographic (RPLC) system. A total of 1519 descriptors were calculated from the optimize...
Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments. In silico methods have been incorporated within a variety of drug discovery programs to facilitate the identificat...
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...
Phenolic acids are potent antioxidants, yet the quantitative structure-activity relationships of phenolic acids remain unclear. The purpose of this study was to establish 3D-QSAR models able to predict phenolic acids with high DPPH• scavenging activi...
In the context of the global food system transformation towards sustainable and healthy diets, risk–benefit assessment supported by quantitative dose–response relationships between nutrients and health outcomes is crucial for evaluating t...
Bile acids have emerged as versatile signalling compounds of a complex network of nuclear and membrane receptors regulating various endocrine and paracrine functions. The elucidation of the interconnection between the biological pathways under the bi...
This study uses the Molecular Operating Environment software (MOE) to generate models to calculate the char yield of polybenzoxazines (PBz). A series of benzoxazine (Bz) monomers were constructed to which a variety of parameters relating to the struc...
Quantitative structure–property relationships (QSPRs) can be applied to metal–organic frameworks (MOFs) to allow for reasonable estimates to be made of the CH4 storage performance. QSPRs are available for CH4 storage of MOFs, but these we...
Artificial Intelligence (AI) plays a pivotal role in drug discovery. In particular artificial neural networks such as deep neural networks or recurrent networks drive this area. Numerous applications in property or activity predictions like physicoch...
Leukemia invades the bone marrow progressively and, through unknown mechanisms, outcompetes healthy hematopoiesis. Protein arginine methyltransferases 1 (PRMT1) are found in prokaryotes and eukaryotes cells. They are necessary for a number of biologi...
Small-molecule compounds that have promising activity against macromolecular targets from Trypanosoma cruzi occasionally fail when tested in whole-cell phenotypic assays. This outcome can be attributed to many factors, including inadequate physicoche...
The micellar liquid chromatography technique and quantitative retention (structure)–activity relationships method were used to predict properties of carbamic and phenoxyacetic acids derivatives, newly synthesized in our laboratory and considere...
On the basis of the finding that various aminoalkyl-substituted chromene and chromane derivatives possess strong and highly selective in vitro bioactivity against Plasmodium falciparum, the pathogen responsible for tropical malaria, we performed a st...
A quantitative structure-activity relationship model was developed on a series of compounds containing oxadiazole-ligated pyrrole pharmacophore to identify key structural fragments required for anti-tubercular activity. Two-dimensional (2D) and three...
Gathering required information in a fast and inexpensive way is essential for assessing the risks of engineered nanomaterials (ENMs). The extension of conventional (quantitative) structure-activity relationships ((Q)SARs) approach to nanotoxicology,...
Stevioside, one of the natural sweeteners extracted from stevia leaves, and its derivatives are considered to have numerous beneficial pharmacological properties, including the inhibition of activated coagulation factor X (FXa). FXa-PAR signaling is...
P-glycoprotein (P-gp) serves as a therapeutic target for the development of inhibitors to overcome multidrug resistance (MDR) in cancer cells. In order to enhance the uptake of chemotherapy drugs, larger amounts of P-gp inhibitors are required. Besid...
1,4-dihydropyridines (1,4-DHPs) are widely recognized as highly effective L-type calcium channel blockers with significant therapeutic benefits in the treatment of cardiovascular disorders. 1,4-DHPs can also target T-type calcium channels, making the...
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