Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study.

MCM7 (Minichromosome Maintenance Complex Component 7) is a component of the DNA replication licensing factor, which controls DNA replication. The MCM7 protein is linked to tumor cell proliferation and has a function in the development of several human cancers. Several types of cancer may be treated by inhibiting the protein, as it is strongly produced throughout this process. Significantly, Traditional Chinese Medicine (TCM), which has a long history of clinical adjuvant use against cancer, is rapidly gaining traction as a valuable medical resource for the development of novel cancer therapies, including immunotherapy. Therefore, the goal of the research was to find small molecular therapeutic candidates against the MCM7 protein that may be used to treat human cancers. A computational-based virtual screening of 36,000 natural TCM libraries is carried out for this goal using a molecular docking and dynamic simulation technique. Thereby, ∼8 novel potent compounds i.e., ZINC85542762, ZINC95911541, ZINC85542617, ZINC85542646, ZINC85592446, ZINC85568676, ZINC85531303, and ZINC95914464 were successfully shortlisted, each having the capacity to penetrate the cell as potent inhibitors for MCM7 to curb this disorder. These selected compounds were found to have high binding affinities compared to the reference (AGS compound) i.e. < -11.0 kcal/mol. ADMET and pharmacological properties showed that none of these 8 compounds poses any toxic property (carcinogenicity) and have anti-metastatic, and anticancer activity. Additionally, MD simulations were run to assess the compounds' stability and dynamic behavior with the MCM7 complex for about 100 ns. Finally, ZINC95914464, ZINC95911541, ZINC85568676, ZINC85592446, ZINC85531303, and ZINC85542646 are identified as highly stable within the complex throughout the 100 ns simulations. Moreover, the results of binding free energy suggested that the selected virtual hits significantly bind to the MCM7 which implied these compounds may act as a potential MCM7 inhibitor. However, in vitro testing protocols are required to further support these results. Further, assessment through various lab-based trial methods can assist with deciding the action of the compound that will give options in contrast to human cancer immunotherapy.Communicated by Ramaswamy H. Sarma.

The construction of novel CuO/SnO2@g-C3N4 photocatalyst for efficient degradation of ciprofloxacin, methylene blue and photoinhibition of bacteria through efficient production of reactive oxygen species.

Water pollution due to organic waste and various microorganisms cause severe health problems. Numbers of techniques are used to eliminate organic waste and microorganisms from water because water pollution is a substantial issue in the current era. In the present study, sustainable and effective CuO/SnO2@g-C3N4 nanocomposites were prepared via green and chemical approach. The photo degradation of ciprofloxacin (CIP) and methylene blue (MB) by the green synthesized nanocomposite were tested. Visible and dark conditions both were used to conduct this test. The results showed that the nanocomposite is much more effective in light than in dark conditions. The synthesized nanocomposite was also tested both in light and dark against highly drug resistant microorganisms' Bacillus subtilis (B.subtilis) and Escherichia coli (E.coli). As a result, the antibacterial evaluation revealed substantial antibacterial activity in the presence of light, with a zone of inhibition covering an area of 19 (±0.5) mm and 20 (±0.1) mm, respectively, against gram negative and gram positive bacteria such as E. coli and B. subtilis. The results showed that the CuO/SnO2@g-C3N4 nanocomposite is a stable, eco-friendly photocatalyst with significant resistance to CIP and MB degradation and a substantial inhibitory effect towards microorganisms in visible light.

Rapid photodegradation of toxic organic compounds and photo inhibition of bacteria in the presence of novel hydrothermally synthesized Ag/Mn-ZnO nanomaterial.

Purified water is the most concerning issue these days, and utmost conventional practices are allied with various downsides. Therefore, an ecologically benign and easily amicable therapeutic approach is the requirement. In this wonder, nanometer phenomena bring an innovative change to the material world. It has the potential to produce nanosized materials for wide-ranging applications. The subsequent research highlights the synthesis of Ag/Mn-ZnO nanomaterial via a one-pot hydrothermal route with an efficient photocatalytic activity against organic dyes and bacteria. The outcomes revealed that the size of the particle (4-5 nm) and dispersion of spherically shaped silver nanoparticles intensely affected by employing Mn-ZnO as a support material. Use of silver NPs as a dopant activates the active sites of the support medium and provides a higher surface area to upsurge the degradation rate. The synthesized nanomaterial was evaluated against photocatalytic activity using Methyl orange and alizarin red as model dyes and confided that more than 70% of both the dyes degraded under 100 min duration. It is well recognize that the modified nanomaterial recreates an essential role in every light-based reaction, and virtually produced highly reactive oxygen species. The synthesized nanomaterial was also evaluated against E. coli bacterium both in light and dark. The zone of inhibition in the presence of Ag/Mn-ZnO was observed both in light (18 ± 0.2 mm) and dark (12 ± 0.4 mm). The hemolytic activity shows that Ag/Mn-ZnO has very low toxicity. Hence, the prepared Ag/Mn-ZnO nanomaterial might be an effective tool against the depletion of further harmful environmental pollutants and microbes.

An Eco-Benign Biomimetic Approach for the Synthesis of Ni/ZnO Nanocomposite: Photocatalytic and Antioxidant Activities.

With the increasing demand for wastewater treatment and multidrug resistance among pathogens, it was necessary to develop an efficient catalyst with enhanced photocatalytic and antibacterial applications. The present study proposes a facile and green strategy for synthesizing zinc oxide (ZnO) decorated nickel (Ni) nanomaterials. The synthesized Ni/ZnO nanocomposite displays a high crystallinity and spherical morphology, which was systematically characterized by XRD, SEM, FT-IR, UV-visible spectroscopy, EDX, HRTEM, and XPS techniques. In addition, the bacteriological tests indicated that Ni/ZnO nanocomposite exhibits potent antibacterial activity against human pathogens, i.e., Pseudomonas aeruginosa (P. aeruginosa), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). The inhibition zone observed in light and dark conditions for E. coli was 16 (±0.3) mm and 8 (±0.4) mm, respectively, which confirms the high efficacy of the nanocomposite in the presence of light compared to dark conditions. The detailed inhibition mechanism of said bacterium and damage were also studied through fluorescence spectroscopy and SEM analysis, respectively. Evaluation of antioxidant activity based on free radical scavenging activity revealed that the Ni/ZnO nanocomposite effectively scavenges DPPH. In the photocatalytic performance, the Ni/ZnO nanocomposite exhibited a remarkable degradation ability under the optimized condition, which was attributed to their controllable size, high surface area, and exceptional morphology. Good selectivity, high photodegradation, and antibacterial activities and satisfactory hemolytic behavior of the as-prepared nanocomposite make them able to become a potential candidate for superior biological performance and environmental remediation.

Synthesis of MnSe-Based GO Composites as Effective Photocatalyst for Environmental Remediations.

In this work, a manganese selenide/graphene oxide (MnSe/GO)-based composite was prepared for wet-chemical assisted method against organic dye; herein, methylene blue (MB) dye removal from the water was employed as a metal selenide-based photocatalyst. The synthesized MnSe/GO composite was systematically characterized by X-ray diffraction (XRD), Fourier transform electron microscopy (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), and UV-visible diffuse reflectance spectroscopy (UV-vis. DRS). The structural characteristic revealed the adequate synthesis of the sample with good crystallinity and purity of the obtained products. The morphological analysis indicates the formation of MnSe nanoflakes composed of tiny particles on their surface. At the same time, the GO nanosheets with high aggregation were formed, which may be due to the van der Waals forces. The bond interaction and compositional analysis studies confirmed and supported the structural findings with high purity. The optical analysis showed the bandgap energies of MnSe and their composites MnSe (1.7 eV), 7% GO-MnSe (2.42 eV), 14% GO-MnSe (2.6 eV), 21% GO-MnSe (3.02 eV), and 28% GO-MnSe (3.24 eV) respectively, which increase the bandgap energy after GO and MnSe recombination. Among different contents, the optimized 21% GO-MnSe composite displayed enhanced photocatalytic properties. For instance, a short time of 90 min was taken compared with other concentrations due to the narrow bandgap of MnSe and the highly conductive charge carrier's support, making the process to remove MB from water faster. These results show that the selenide-based photocatalyst can be an attractive candidate for future advanced photocatalysis applications.

Production of Hybrid Nanocomposites Based on Iron Waste Reinforced with Niobium Carbide/Granite Nanoparticles with Outstanding Strength and Wear Resistance for Use in Industrial Applications.

The main objective of this work is to recycle unwanted industrial waste in order to produce innovative nanocomposites with improved mechanical, tribological, and thermal properties for use in various industrial purposes. In this context, powder metallurgy (PM) technique was used to fabricate iron (Fe)/copper (Cu)/niobium carbide (NbC)/granite nanocomposites having outstanding mechanical, wear and thermal properties. Transmission electron microscopy (TEM) and X-ray diffraction (XRD) examinations were used to investigate the particle size, crystal size, and phase composition of the milled samples. Additionally, it was investigated how different volume percentages of the NbC and granite affected the sintered specimens in terms of density, microstructure, mechanical and wear properties, and coefficient of thermal expansion (CTE). According to the findings, the milled powders included particles that were around 55 nm in size and clearly contained agglomerates. The results showed that the addition of 4 vol.% NbC and 8 vol.% granite nanoparticles caused a reduction in the Fe-Cu alloy matrix particle sizes up to 47.8 nm and served as a barrier to the migration of dislocations. In addition, the successive increase in the hybrid concentrations led to a significant decrease in the crystal size of the samples prepared as follows: 29.73, 27.58, 22.69, 19.95 and 15.8 nm. Furthermore, compared with the base Fe-Cu alloy, the nanocomposite having 12 vol.% of hybrid reinforcement demonstrated a significant improvement in the microhardness, ultimate strength, Young's modulus, longitudinal modulus, shear modulus, bulk modulus, CTE and wear rate by 94.3, 96.4, 61.1, 78.2, 57.1, 73.6, 25.6 and 61.9%, respectively. This indicates that both NbC and granite can actually act as excellent reinforcements in the Fe alloy.

Effect of light-dark conditions on inhibition of Gram positive and gram negative bacteria and dye decomposition in the presence of photocatalyst Co/ZnO nanocomposite synthesized by ammonia evaporation method.

Environmental pollution and various bacterial strains cause severe health problems. Thus a need exists to synthesize new materials and develop new techniques which can be used against these hazardous pathogens and components. In this research work, sustainable and effective Co/ZnO nanocomposites were prepared via a new hydrothermal technique and ammonia evaporation method. The synthesized nanomaterial was analytically characterized through various techniques such as X-ray diffraction (XRD), UV-vis spectroscopy, Scanning electron microscope (SEM), High transmission electron microscopy (HRTEM), Fourier transform infrared spectroscopy (FTIR), Energy-dispersive X-ray spectroscopy (EDX) and X-ray photoelectron spectroscopy (XPS). The as prepared nanocomposite was tested for photodegradation of methylene blue (MB). This test was performed both in visible light and in dark condition. The results demonstrate that the said material is more efficient in light compared to dark conditions and decomposed more than 80% MB dye only in 60 min. The synthesized nanomaterial Co/ZnO was also tested against highly drug resistant bacteria Escherichia coli and Staphylococcus aureus both in light and dark. Hence, the antibacterial assessment indicates the zone of inhibition in visible light of Co/ZnO counter with Escherichia coli is 15 (±0.2) and for Staphylococcus aureus is 18 (±0.4) mm and in dark for Escherichia coli is 11 (±0.6) and for Staphylococcus aureus is 14 (±0.1) mm. Moreover, the detail mechanism, reactive oxygen species production and bacterial surface damage were also observed. We demonstrate that Co/ZnO nanomaterial is stable, eco-friendly photocatalyst shows high strength against MB degradation and also shows strong inhibition effect against pathogens in visible light.