This paper presents an inverse design methodology that utilizes artificial intelligence (AI)-driven experiments to optimize the chemoenzymatic epoxidation of soyabean oil using hydrogen peroxide and lipase (Novozym 435). First, experiments are conducted using a systematic 3-level, 5-factor Box-Behnken design to explore the effect of input parameters on oxirane oxygen content (OOC (%)). Based on these experiments, various AI models are trained, with the support vector regression (SVR) model being found to be the most accurate. SVR is then used as a fitness function in particle swarm optimization, and the suggested optimal conditions, upon experimental validation, resulted in a maximum OOC of 7.19 % (∼98.5 % relative conversion of oil to epoxy). The results demonstrate the superiority of the proposed approach over existing methods. This framework offers a general intensified process optimization strategy with minimal resource utilization that can be applied to any other process.

OBJECTIVE: The current investigation involved the development and application of a topical treatment for wound healing for sesamol loaded into the silver nanoparticles (SML-AgNPs).
METHODS: SML-AgNPs were produced through the application of microwave technique. The SML-AgNPs were further optimized utilizing a Box Behnken Design (BBD).
RESULTS: The Opt-SML-AgNPs formulation that was optimized demonstrated a particle size of 160.49 ± 1.11 nm, a polydispersity index (PDI) of 0.241 ± 0.54, a zeta potential of -21.09 ± 0.88 mV, and an efficiency of 84.19 ± 1.19%. The morphology of the Opt-SML-AgNPs reveals a spherical structure. The Opt-SML-AgNPs exhibit a higher in vitro drug release rate as compared to the SML suspension. The Opt-SML-AgNPs were incorporated into the carbopol gel (Opt-SML-AgNPG) and evaluated for various parameters. The skin permeation investigation revealed a twofold increase for the Opt-SML-AgNPG formulation when compared to the SML-conventional gel formulation. This finding indicates a prolonged release pattern and an enhanced permeability profile. The Opt-SML-AgNPs formulation exhibited a higher level of antioxidant activity when compared to the SML solution which is beneficial for wound healing.
CONCLUSIONS: In conclusion, the Opt-SML-AgNPG exhibits considerable potential in effectively penetrating the deeper dermal layers. Therefore, it may be considered that they possess the potential to serve as a suitable nanocarrier to administer topical delivery in the context of treating skin-related illnesses.

The hypoxic environment within a solid tumor is a limitation to the effectiveness of photodynamic therapy. Here, we demonstrate the use of oxygen generating nanozymes (CeO2, Fe3O4, and MnO2) to improve the photodynamic effect. The optimized combination of process parameters for irradiation was obtained using the Box Behnken experimental design. Indocyanine green, IR 820, and their different combinations with oxygen generators were studied for their effect on oral carcinoma. Dynamic light scattering technique showed the average particle size of CeO2, MnO2, and Fe3O4 to be 211 ± 16, and 157 ± 28, 143 ± 19 nm with PDI of 0.23, 0.28 and 0.20 and a zeta potential of -2.6 ± 0.45, -2.4 ± 0.60 and  -6.1 ± 0.23 mV, respectively. The formation of metal oxides was confirmed using UV-visible, FTIR, and X-ray photon spectroscopies. The amount of dissolved oxygen produced by CeO2, MnO2, and Fe3O4 in the presence of H2O2 within 2 min was 1.7 ± 0.15, 1.7 ± 0.16, and 1.4 ± 0.12 mg/l, respectively. Growth inhibition studies in the FaDu oral carcinoma spheroid model showed a significant (P < 0.05) increase in growth reduction from 81 ± 2.9 and 88 ± 2.1% to 97 ± 1.2 and 99 ± 1.0% for ICG and IR 820, respectively, after irradiation (808 nm laser, 1 W/cm2, 5 min) in the presence of CeO2 (25 μg/ml). In conclusion, oxygen-generating nanozymes can improve the photodynamic effect of ICG and IR 820.

Bisphenol A diglycidyl ether (BADGE), a derivative of the well-known endocrine disruptor Bisphenol A (BPA), is a potential threat to long-term environmental health due to its prevalence as a micropollutant. This study addresses the previously unexplored area of BADGE toxicity and removal. We investigated, for the first time, the biodegradation potential of laccase isolated from Geobacillus thermophilic bacteria against BADGE. The laccase-mediated degradation process was optimized using a combination of response surface methodology (RSM) and machine learning models. Degradation of BADGE was analyzed by various techniques, including UV-Vis spectrophotometry, high-performance liquid chromatography (HPLC), Fourier transform infrared (FTIR) spectroscopy, and gas chromatography-mass spectrometry (GC-MS). Laccase from Geobacillus stearothermophilus strain MB600 achieved a degradation rate of 93.28% within 30 min, while laccase from Geobacillus thermoparafinivorans strain MB606 reached 94% degradation within 90 min. RSM analysis predicted the optimal degradation conditions to be 60 min reaction time, 80°C temperature, and pH 4.5. Furthermore, CB-Dock simulations revealed good binding interactions between laccase enzymes and BADGE, with an initial binding mode selected for a cavity size of 263 and a Vina score of -5.5, which confirmed the observed biodegradation potential of laccase. These findings highlight the biocatalytic potential of laccases derived from thermophilic Geobacillus strains, notably MB600, for enzymatic decontamination of BADGE-contaminated environments.

Inclusion complexes require higher concentration of Beta cyclodextrins (βCD) resulting in increased formulation bulk, toxicity, and production costs. This systematic review offers a comprehensive analysis using Quality by design (QbD) as a tool to predict potential applications of Polyvinylpyrrolidone (PVP) as a ternary substance to address issues of inclusion complexes. We reviewed 623 documents from 2013 to 2023 and Eighteen (18) research papers were selected for statistical and meta-analysis using the QbD concept to identify the most critical factors for selecting drugs and effect of PVP on inclusion complexes. The QbD analysis revealed that Molecular weight (MW), Partition coefficient (Log P), and the auxiliary substance ratio directly affected complexation efficiency (CE), thermodynamic stability in terms of Gibbs free energy (ΔG), and percent drug release. However, Stability constant (Ks) remained unaffected by any of these parameters. The results showed that low MW (250), median Log P (6), and a βCD: PVP ratio of 2:3 would result in higher CE, lower G, and improved drug release. PVP improves drug solubility, enhances delivery and therapeutic outcomes, and counteracts increased drug ionization due to decreased pH. In certain cases, its bulky nature and hydrogen bonding with CD molecules can form non-inclusion complexes. The findings of the study shows that there is potential molecular interaction between PVP and β-cyclodextrins, which possibly enhances the stability of inclusion complexes for drug with low MW and log P values less than 9. The systematic review shows a comprehensive methodology based on QbD offers a replicable template for future investigations into drug formulation research.

Watermelon rinds were investigated as a bio-coagulant for treating water contaminated by metals and turbidity, owing to their biodegradability and greater environmental friendliness compared to chemical coagulants. Fourier transform infrared spectroscopy, scanning electron microscopy paired with energy dispersive X-ray analysis and X-ray diffraction characterized the watermelon rinds before and after use. A Box-Behnken experimental design optimized the most influential parameters of initial pH, coagulant dose, and particle size based on response surface methodology. This analysis revealed the experimental data fit quadratic polynomial models, achieving maximum removal efficiencies of 97.51 % for zinc, 99.88 % for copper, and 99.21 % for turbidity under optimal conditions. Statistical analysis confirmed the models effectively captured the experimental data. Analysis of variance denoted the high significance of the quadratic effects of dose and pH. Removal of metal ions Zn2+ and Cu2+ was significantly impacted by these factors. The watermelon rind powder retained its coagulation efficiency after five cycles of reuse, with removal rates of 80.04 % for Zn, 88.33 % for Cu and 86.24 % for turbidity. These results demonstrate the potential of watermelon rind as an alternative coagulant for wastewater treatment. Further testing on real industrial effluents at larger scales would help assess their feasibility for real-world applications.

The huge demand for natural fibers necessitates the search for non-traditional bioresources including invasive species which are deteriorating the ecosystem and biodiversity. The study aims to utilize Pueraria montana weed for the extraction of lignocellulosic fiber using both traditional (water retting) and chemical extraction methods to determine the better extraction method. Chemically extracted fiber showed 17.09 g/tex bundle strength whereas water-extracted fiber showed 11.7 g/tex bundle strength. Therefore, chemical extraction method was chosen for fiber isolation by optimization of reaction conditions using Box Behnken Design. Based on the design, optimal conditions obtained were 1 % w/v NaOH, 0.75 % v/v H2O2, and 3 days retting time. Solid-state NMR illustrated the breakdown of hemicellulose linkages at 25.89 ppm. FTIR revealed the disappearance of C=O groups of hemicellulose at 1742 cm-1. TGA demonstrated thermal stability of chemically treated fiber up to 220 °C and activation energy of 60.122 KJ/mol. XRD evidenced that chemically extracted fiber has a crystallinity index of 71.1 % and a crystal size of 2 nm. Thus P. montana weed holds potential for the isolation of natural fiber as its chemical composition and properties are comparable to commercial lignocellulosic fibers. The study exemplifies the transformation of weed to a bioresource of natural fibers.

Pectin is widely used in several products in the industry. Conventionally, strong and harmful acids are used for its extraction. This study optimized the extraction of orange peel\'s pectin using citric acid, considering yield and degree of esterification (DE) as response variables. Proximal analyses were performed, and the samples were subjected to a Box-Behnken design on three central points, considering as variables the temperature, time, and pH. The results of proximate analyses of the orange peels revealed 11.76 % moisture content, 87.26 % volatiles, 0.09 % ash, 50.45 % soluble carbohydrates, 70.60 % total carbohydrates, 0.89 % fixed carbon, 5.35 % lipids, and 36.75 mg GAE/g of phenolic compounds. The resulting second-order polynomial model described the relation of the input and output variables related to each other. The best performance to obtain a higher yield (18.18 %) of high methoxyl pectin (DE 50 %) was set at 100 °C/30 min/pH 2.48. Pectin showed antioxidant properties by ABTS and DPPH assays and similar thermal properties to the commercial polymer. Its equivalent weight was 1219.51 mol/g, and the methoxyl and anhydrouronic acid were 2.23 and 67.10 %, respectively. Hence, pectin extraction with citric acid results in a high-quality polymer and could be used as a gelling agent, stabilizer, or texturizer in food products.

This research paper reports enhancing Acyclovir\'s gastric residence time by implementing a raft-forming drug delivery system. Because acyclovir is a narrow absorption window drug, it has a poor bioavailability of 10-20 % and a short half-life (t1/2) of 2.5 h. The guar gum and GMS-based floating raft formulation retain the drug in the stomach for an extended period by enhancing GRT. The Box-Behnken design is used to optimize the amount of guar gum, glyceryl monostearate, and calcium carbonate and to study how they affect the in vitro gelation time, viscosity, and in vitro drug release. The ratio of drug and excipients in guar gum (1:0.5), GMS (1:1.25) based FRF suspension containing sodium citrate (0.25 %), carbopol (0.1 %), and calcium carbonate (1:1.5). Seventeen runs were developed through the Box-Behnken design to study all the optimal interactions between variables and responses through a polynomial equation. The optimized formulation is then characterized using various physicochemical tests such as rheological analysis, in vitro drug release, kinetic drug release, and in vitro permeation studies. The in vitro gelation time, viscosity, and in vitro drug release time of optimized FRF are 12 s, 1090 cps, and 88 % at 24 h, respectively. The flux and permeability coefficient of the optimized batch have a higher value indicating higher permeability of acyclovir. The FRF follows non-fickian diffusion as a drug release mechanism. The results show that the raft-forming drug delivery system significantly enhances the absorption of Acyclovir by prolonging drug release and also improving its gastric residence time in the stomach. This research contributes to the field of drug delivery systems by providing a novel approach for improving the therapeutic efficacy of acyclovir and potentially other drugs with similar characteristics.

Currently, the vast majority of studies on microplastics (MPs) focus on determining the quantity and presence of these particles in various receiving environments and their treatment in domestic wastewater treatment plants. However, little research has been conducted on the treatment of microplastics in industrial effluent. Therefore, in this study, effluent samples from the cooling water tank of a local food packaging manufacturing company were analyzed to determine the presence and quantity of MPs for the first time. MPs removal from industrial wastewater using the electrocoagulation (EC) method was optimized using the Box Behnken Design (BBD). A second-order model was developed to estimate the microplastic removal efficiency, and the R2, adjusted R2, and predicted R2 of the model were 0.9994, 0.9985, and 0.9962, respectively. The optimal reaction parameters resulting in the maximum removal rate of microplastics (99 %) were determined to be pH 6.74, current density of 3.16 mA cm-2, and duration of 13.58 min. The cost of microplastic treatment per m3 of wastewater in the EC system, operated under optimal conditions, was calculated as 0.125 $. In this study, it was concluded that the EC process is a highly efficient technique for the removal of MPs from industrial wastewater at a low cost. Determining the most favorable conditions with BBD for the EC process at the feasibility stage of treatment plants will provide economic benefits and increase treatment efficiency during the installation of large-scale plants.