A novel Schiff base derivative, (E)-N′-(2,6-dimethoxybenzylidene)-3-hydroxy-2-naphthohydrazide (F5), was synthesized and systematically investigated for its structural, electronic, and nonlinear optical (NLO) properties. The compound was characterized by FTIR and NMR spectroscopy, while single-crystal X-ray diffraction confirmed its orthorhombic Pbca crystal system stabilized by C–H···O and C–H···π interactions. Hirshfeld surface analysis revealed dominant H···H (44.5
Transport phenomena involving oxytactic microorganisms driven by thermobioconvection are critically important in numerous scientific and engineering fields, such as petroleum reservoirs, enhanced oil recovery methods, contaminant migration in groundwater aquifers, biological waste management, and geothermal energy utilisation. This study examines the transport characteristics of a Casson–Williamson nanofluid moving across an exponentially expanding surface, taking into account the combined effects of buoyancy forces, Brownian motion, thermophoresis, magnetic fields, and bioconvection. The research examines the response of oxytactic bioconvective nanofluids to a periodic magnetic field. A system of coupled and highly nonlinear partial differential equations regulates the physical problem. The equations are subsequently converted to dimensionless form with suitable non-similar transformations. The resultant equations are numerically resolved employing the quasilinearization technique alongside the implicit finite difference approach. The numerical results are shown in graphs illustrating the influence of significant physical parameters on fluid velocity, heat transfer, mass transfer, and bioconvection. Furthermore, increasing the Casson and Williamson parameter values significantly elevates surface friction, thereby decelerating the fluid within the boundary layer. The periodic character of the magnetic field alters the momentum distribution, causing the fluid to travel toward the wall rather than within a continuous magnetic field. This reduces wall shear stress and the associated skin-friction drag. As Le goes from 10 to 20, the pace at which nanoparticles move from one place to another moves up by about 37
This work reported synthesis of curcumin benzodiazepine derivatives using aryl diamine with curcumin in the presence of acetic acid under microwave irradiation (MWI). The synthesized compounds homogeneity was verified using various spectral analysis. Some of the selected derivatives (3a, 3b, 3c, 3d 3e) screened for anticancer activity studies against human breast cancer MCF-7 cells. and tested derivatives 3d (2.85 ± 0.57), 3e (4.26 ± 0.82), and 3c (5.64 ± 1.09) showed comparable activities to the reference Doxorubicin (1.80 ± 0.21). Further investigated in vitro antioxidant activity by DPPH method, compounds 3a and 3b showed significant antioxidant properties in comparison to standard ascorbic acid. Furthermore, synthesized derivatives are evaluated for their physiochemical, lipophilicity, pharmacokinetics, and drug-likeliness of the derivatives. It specifically highlights the Boiled-Egg model and radar graph representation. The docking study of such protein-ligand complexes showed different binding affinities and different interaction profiles with the key residues of the target protein. Among them, complex 1PY5-3a had the highest binding affinity with a docking score of − 7.4, Complex 1PY5-3b, a docking score of − 5.9, complex 1PY5-3c has a docking score of − 6.0, 1PY5-3d has a score of -6.2, and 1PY5-3e has the lowest docked score of -5.5. RMSD values for the reference protein complex is 1PY5-APO is 0.28 ± 0.02 nm, derivative complexes 1PY5-3c 0.27 ± 0.03 nm, and 1PY5-3d (0.29 ± 0.03 nm). RMSF values for reference protein complex 1PY5-APO is 0.12 ± 0.06 nm, and derivative complexes 1PY5-3c (0.13 ± 0.08 nm), 1PY5-3d (0.13 ± 0.07 nm) and 1PY5-3e (0.13 ± 0.06 nm). The average Rg value for 1PY5-APO (1.94 ± 0.01 nm), and derivative complex 1PY5-3c (1.96 ± 0.01 nm). The molecular dynamic simulation investigated for structural dynamic determination of proteins interaction with ligands at an atomic level.
In this work, we present SP 𝔸 N (semantic perception aware network), a novel approach for affordance detection in 3D point clouds. Affordance detection on 3D objects is crucial for enabling effective interaction, as it allows the perception and understanding of plausible actions with the object. The intricate and unstructured nature of 3D point cloud data presents challenges to traditional detection methods due to its high dimensionality, sparse representation, and limited contextual information. Integrating semantic perception in affordance detection becomes crucial to recognize object categories and their associated affordances, fostering context-aware interactions and enhancing comprehension within 3D environments. Towards this, we propose semantic perception aware network (SP 𝔸 N) which includes semantic abstraction encoder to comprehensively extract semantic perception features, and point affordance classifier to establish the mapping between multiple affordances to a point under consideration. Semantic abstraction encoder captures both global and detailed information by integrating local geometry and semantic cues at different levels of abstraction using semantic geometric approximator module. At every level of abstraction, we propose local geometric correlator to capture local geometric information and Weighted EdgeConv to enable semantic awareness in semantic geometric approximator. We demonstrate the effectiveness of SP 𝔸 N through extensive experiments on the 3D Affordance dataset and compare results with state-of-the-art methods.
Enzyme deployment is proliferating extensively in industries owing to their environmentally friendly and easily degradable attributes. This article undertakes an exhaustive examination of wild subtilisin enzyme, covering purification, biochemical delineation, analytical techniques, and practical implementations. The purification methodology involved partial refinement, anionic exchange, and gel filtration chromatography, culminating in a purification factor of 3.406, corroborated by SDS-PAGE showcasing a molecular weight of ~ 42 kDa. Biochemical scrutiny unveiled the enzyme's response, with an optimal pH at 9 and temperature peak at 60 ℃. Various surfactants, metal ions, organic solvents and inhibitors exhibited notable efficacy. Substrate specificity and kinetics showcased the utmost specificity with N-Suc-F-A-A-F- p NA, registering K m and V max values of 0.731 ± 0.5 mM and 0.87 ± 9 × 10 3 U/mg, respectively. Different bioanalytical techniquesproffered insights into structural and biophysical facets. Practical applications encompassed goat skin depilation, feather disintegration, blood clot dissolution, exemplifying the enzyme's multifaceted utility. To embark upon the elucidation of structure–function relationships, a three-dimensional model was devised through homology modelling, leveraging existing subtilisin structures (PDB: 3WHI). Molecular docking score of − 8.8 kcal/mol and dynamic simulations augmented the comprehension of molecular interactions with N-Suc-F-A-A-F- p NA. This research significantly contributes to unravelling the biochemical intricacies of wild subtilisin and underscores potential industrial and biomedical prowess. Subtilisin can be explored for its thrombolytic potential in several cardiovascular diseases. It may aid in the management of thrombosis by dissolving blood clots in conditions like deep pulmonary embolism, myocardial infarction, ischemic strokes, and in atherosclerosis by breaking down fibrin in arterial plaques, thus preventing heart attacks and strokes. Graphical Abstract
