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The major aim of the current study is to develop a data-driven methodology based on green processing for estimation of drug solubility in supercritical carbon dioxide as the solvent. Several machine learning algorithms were utilized to simulate Capecitabine solubility in supercritical carbon dioxide for green pharmaceutical manufacturing applications which can enhance the solubility of drugs by this method of processing. In the models, the inputs are pressure (P) and temperature (T), and the target output (Y) is solubility. Tree-based ensemble models of RF (Random Forest), ET (Extra Tree), and GB (Gradient Boosting) were selected for modeling in this research in combination with the optimizer to model the process. The hyper-parameters of models were optimized to reduce the error in the fitting. The coefficient of determination (R2 score) values obtained more than 0.96 and RMSE (root mean square error) for ET, GB, and RF models are 2.91, 2.37, and 4.45, respectively. Based on accurate analyses of results Gradient Boosting selected for primary model in this research. The models were able to estimate the drug solubility which can be used to estimate solubility for a wide range, thereby saving time and costs of measurements. [ABSTRACT FROM AUTHOR]

1-((Benzo[ d ]thiazol-2-ylamino)(phenyl)methyl) naphthalen-2-ol derivatives were successfully prepared through one-pot catalytic reaction between 2-aminobenzothiazole, aromatic aldehyde and 2-naphthol. The prepared products undergo docking and in vitro anti-Alzheimer validation and DFT calculations. [Display omitted] Nicotinic acid or vit-B 3 has a lot of important biological uses. It can also be presented as Metal-Organic Framework (MOF) with copper which is presented as a catalyst after the physicochemical characterization of its structure and morphological properties by IR, SEM, EDX, TEM, XRD and DFT calculation. 1-((Benzo[ d ]thiazol-2-ylamino)(phenyl)methyl) naphthalen-2-ol derivatives were successfully prepared by one-pot catalytic synthesis through the reaction between 2-aminobenzothiazole, aromatic aldehyde and 2-naphthol in the presence of Cu/NA-MOF as a catalyst under solvent-free conditions. The prepared products undergo docking and in vitro evaluation as acetylcholine esterase inhibitors (AChE inhibitors) and are compared with Donepezil as a reference Alzheimer's drug. The data obtained explained that compound 4-((benzo[ d ]thiazol-2-ylamino)(2-hydroxynaphthalen-1-yl)methyl)phenyl 4-methylbenzoate (4i) gives promising records. [ABSTRACT FROM AUTHOR]

The present work investigates the potential use of a pristine boron nitride (BN)-biphenylene monolayer (b-BNML) as an anode material for magnesium-ion batteries (MIBs), employing the dispersion-corrected DFT method. The accuracy of interaction energy is essential for the storage of energy and the performance of batteries, as it is directly connected with critical electrochemical attributes, including storage capacity (SCP) and open-circuit voltage (OCV). Our results reveal that Mg preferentially adheres at the centre of the 6-membered rings of b-BNML, with an adherence energy of approximately −2.94 eV. The b-BNML can accommodate Mg on both sides, resulting in Mg 5 B 6 N 6 , which exhibits a remarkable SCP of 786 mAh g−1 and a typical OCV of 0.52 V. The outcomes of the present work demonstrate superior performance in terms of SCP, lower OCV, and reduced diffusion energy when compared to commonly investigated two-dimensional materials, positioning thiol-functionalized b-BNML as a highly encouraging candidate for anode applications for MIBs. [Display omitted] • Mg adsorption property on the b-BNML is studied using density functional theory. • Investigation of the adsorption and charge transfer of Mg on the b-BNML monolayer. • The diffusion energy of Mg on the b-BNML surface was calculated at 0.28 eV. [ABSTRACT FROM AUTHOR]

Cannabinoids receptor type 2 (CNR2) signaling using selective receptor compounds encourages the expression of osteogenic genes and enhances mineralization. The effect of six newly synthesized Cannabinoid receptors type 2 (CB 2) selective compounds over the viability of human bone marrow mesenchymal stem cells (h-BMMSCs) and their osteogenic and adipogenic potential study was carried out. Human mesenchymal stem cells (MSCs) were treated with 0.5 μM of compounds 1–6 to induce lineage differentiation (adipogenic, osteogenic). The cells were analyzed using differentiation assays, lipid droplets and mineralized matrix was stained with "Niel red and Alizarin Red, further performed reverse transcription-polymerase chain reaction (RT-PCR) for lineage-specific markers expression." Treatment with synthesized compounds N-(4-(dimethyl amino) benzyl)− 4-methyl-N-phenylbenzenesulfonamide (1), N-(4-(dimethyl amino) benzyl)-N-phenyl benzamide (3) and N-(4-tert-butylbenzyl)− 4-methyl-N-phenylbenzenesulfonamide (5) , increased both lipid droplets formation and Alkaline Phosphatase (ALP) activity. Treatment of N-(4-(dimethylamino) benzyl)-N-phenylbenzene sulfonamide (2) , and 4-methyl-N-phenyl-N-(4-(trifluoromethyl) benzyl) benzene sulfonamide (4) was found to enhance the adipogenic differentiation of (h-BMSCs) and inhibit osteogenic differentiation. A Reduction in adipocyte differentiation upon exposure to N-(4-tert-butylbenzyl)-N-phenylbenzene sulfonamide (6) was noted. Conversely, enhanced mineral deposition was accompanied by increased alkaline phosphatase (ALP) activity in osteogenic differentiation. Taken together, these newly synthesized selective compounds work in favor of adipocyte formation except for 6 which reduces lipid droplets accumulation and enhanced calcium deposition. "In conclusion, compounds 1, 3, 5 and 6 demonstrated a positive effect over osteoblast formation compared to control." As per molecular docking study, compounds 1, 2 and 3 are the most active derivative will serve as anti-osteoporosis drug discovery. [Display omitted] • The effect of novel compounds targeting CB 2 by regulating the (h-BMMSCs) proliferation. • Osteogenic differentiation was determined by (ALP) quantification and Alizarin red staining. • Quantitative and qualitative detection for adipogenic differentiation by Nile red stain. • Transcriptional profile of osteogenic marker genes was measured by real time- PCR experiments. • The molecular docking study for compounds 1, 2 and 3 shows the most active in anti-osteoporosis drug discovery. [ABSTRACT FROM AUTHOR]

The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC 3 QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC 3 QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC 3 QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO 2 and I−/I 3 −, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC 3 QDs' efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC 3 QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting. • DFT estimations were investigate the photovoltaic performance of BCQDs. • BC 3 QDs, heteroatoms doping resulted led to a red-shift in their adhesion spectra. • Doping the S atom increased the fill factor and light-collection efficiency. [ABSTRACT FROM AUTHOR]

Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC 3) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC 3 and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC 3 and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO 2 and CO. Among the studied heterostructures, GNC 3 I demonstrated higher adsorption energy (E ads), with values of approximately −0.283 and −0.491 eV when exposed to SO 2 and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (E g) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO 2 gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (E ads) values for CO gas compared to SO 2 gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO 2 gas rather than carbon monoxide gas molecules. • NC 3 heterostructure as sensor for detection toxic gasses has been on the rise. • N doping on the sensor behavior of NC 3 /Gr are explored by DFT calculation. • NBO charge analysis, there was a charge transport from the gasses to the NC 3 s. [ABSTRACT FROM AUTHOR]

The researchers employed density functional theory (DFT) computations to assess suitability of BP-biphenylene (b-BP) monolayers for application in potassium-ion battery systems. In their evaluations, the researchers considered various factors, like adsorption energy (E ad) of the b-BP monolayer with adsorbed potassium adatoms, in addition to diffusion energy barrier (E bar) and storage capacity and of potassium ions on this surface. The results indicated that the b-BP monolayer has significantly higher potassium-ion storage capacities, reaching 1026 mAh/g, compared to typical graphite anodes and other carbon materials. The E bar for potassium ions on the b-BP monolayer was determined to be 0.22 eV. Furthermore, anticipated open-circuit voltage (OCV) values for this material were found to lie within acceptable range of 0.25–1.2 V, making it suitable for use as an anode. These research findings underscore the potential of the b-BP monolayer as an appropriate anode material for potassium-ion battery (KIBs) applications. • b-PB monolayer@K has changed his semiconductor character to metallic character. • Investigation of the adsorption and charge transfer of K on the b-BP monolayer. • The diffusion energy of K, suggesting fast charging/discharging processes. [ABSTRACT FROM AUTHOR]

The demand for more materials for efficient shielding of radiation has been on the rise day by day due to some witnessed progress in applications of radiations in science and technology. In this research, we investigated the gamma ray shielding capacity of zinc boro-aluminosilicate (ZBASi) glass by varying concentrations of B 2 O 3. Fundamentally, experimental and theoretical means were both adopted to evaluate photon shielding characteristics of the studied glasses. Additionally, amorphous nature and crystalline sizes of the glass sample were determined using XRD technique and Debye Scherrer equation respectively. The results show that as the B 2 O 3 content increased from 55 to 70 wt %, the optical bandgap, and packing density decreased. However, the density, and molar volume were found to increase accordingly. Using Phy-x/PSD and genat4, the maximum values of mass attenuation coefficient (MAC) for ZBASi-4, ZBASi-3, ZBASi-2, and ZBASi-1 were found to be 20.2, 17.5, 16.3, and 9.6 cm2/g at 20 KeV, respectively. With respect to exposure rate, the exposure buildup factor (EBF) is low in the region where density is high, meaning that photon attenuation power is high in the region of low EFB (high density). The production of aluminosilicate glass poses fewer environmental risks than that of traditional lead-based shielding materials. It is therefore a more environmentally friendly option since harmful heavy metals are not involved. • The study showed that the gamma ray shielding effectiveness of ZBASi glass is dependent on the density and chemical composition of B 2 O 3. • Variations of MAC with photon energy from 20.1 KeV to 46.2 KeV were attributed to dominant photoelectric effect. • Results also show that ZBASi-4 exhibited the best gamma ray attenuation, with a high MAC of 9.6 cm2/g and effective atomic number (Z eff) of 25.31. • The mass attenuation coefficient (MAC) of ZBASi glass was improved by the high concentration of B 2 O 3. [ABSTRACT FROM AUTHOR]

Investigating effective nanomaterials for the detection of hydroxyurea anticancer drugs is essential for promoting human health and safeguarding environmental integrity. This research utilized first-principles estimations for examining the adhesion and electronic characteristics of hydroxyurea (HU) on both pristine and Si-decorated innovative two-dimensional boron nitride allotrope, known as Irida analogous (Ir-BNNS). Analyzing the adsorption energy revealed that the HU molecule has a significant interaction (E ad = −1.27 eV) with the Si@Ir-BNNS, whereas it has weak interaction P-Ir-BN. Moreover, the analysis of the electron density distributions was conducted to investigate the microcosmic interaction mechanism between HU and Ir-BNNS. The Si@Ir-BNNS was highly sensitive to HU due to the observable alterations in the electrical conductance and magnetism. At ambient temperature, the Si@Ir-BNNS had a recovery time of 5.96 ms towards HU molecules. The DFT estimations can be conducive to exploring the applications of Si@Ir-BNNS in effectively sensing HU. [Display omitted] • HU drug sensing on the single Si supported on Ir-BNNs was by DFT calculation. • Si-BNNS monolayer exhibits strong adsorption and sensing performance for HU. • The ELF analysis help to understand mechanism of sensor performance. [ABSTRACT FROM AUTHOR]

In this research, we have investigated how pure boron nitride biphenylene (BPN) could be used as a negative electrode material for calcium-ion batteries (CIBs) by employing dispersion-corrected density functional theory (DFT). Precise interaction energies play a vital role in battery and energy storage uses as they have been closely linked to fundamental electrochemical features, including storage capacities overall and specifically open-circuit voltages (OCVs). Our discovery shows that calcium tends to bind above the central point of six-membered rings within BPN, with an adsorption energy of approximately −2.24 eV. By placing a BPN monolayer on both sides, we can create Ca 5 B 6 N 6 , offering a storage capacity reaching 989 mAh g−1 alongside an average OCV of 0.48 V. Our results demonstrate superior outcomes concerning storage capacity, reduced OCV, and lower diffusion energies when compared to frequently researched 2-D materials. This positions thiol-functionalized BPN as a promising contender for deployment as a negative electrode material in CIBs. [Display omitted] • Ca adsorption property on the BPN is studied using density functional theory. • The adsorption energy of Ca on the BPN monolayer is 2.24 eV. • The diffusion energy of Ca on the BPN surface was calculated at 0.19 eV. [ABSTRACT FROM AUTHOR]