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Molecular docking is a promising and reliable technology for the purpose of discovering lead compounds via virtual screening. In addition to allowing for the testing of a large number of compounds, it also allows for the determination of how the selected compounds inhibit the targeted protein/receptor based on the scoring function and ranking. Because selective cholinesterase and monoamine oxidase inhibitors play a critical role in the treatment of Alzheimer disease, this research focuses on elucidating the mechanism of binding interactions of a few quinolone derivatives within the active sites of cholinesterase (acetyl-cholinesterase (AChE) and butyrylcholinesterase (BChE) and monoamine oxidase (MAO, monoamine oxidase A & B). As a result of these discoveries, it is possible that the newly identified inhibitors will be used as lead compounds in the development of novel enzyme inhibitors for the treatment of specific diseases, hence enabling the development of novel therapeutic approaches. This article has been corrected. Link to the correction 10.2298/JSC240325036E

CO2 gas was selected for evaluation of adsorption capacity over zeolite-Y. The CO2 gas was intended to choose to be adsorbed over zeolites like zeolite (13X, NaX, BaX, FAU-X and Y), which is the main cause of greenhouse effect and global warming. Na form of zeolite-Y with different Si/Al ratios (5, 30, 100, 200) are treated with HCl to increases the porosity, surface area and adsorption capacities of`CO2. Treating with HCl doesn’t affect the basic structure of zeolite and increases the porosity and adsorption capacity. The treated zeolite-Y with HCl is tested for characterization with XRD and BET for crystallinity and pore volume and BET surface area and found the result are improved promisingly

High significant importance in energy and environmental research, its non-toxic and non-flammable character and relatively abundance and environmental friendly nature, Titanium Dioxide is an interesting Transition Metal Oxide. With its good corrosion resistance property it is also used as pigment in paint colours and in the coatings. A potential candidate for high-temperature gas sensing applications bleveraging its nanoparticles due to its notable excellent sensitivity and stability. It is also attractive due to its significance as photocatalysts in solar cells as a semiconductor material. In this ab-initio study, we designed a 2D H2-TiO2 heterostructure considering rutile and anatase based and observed comparative variation in diverse properties of Titanium Dioxide due to Hydrogen Gas. In this ab-initio study, we designed a 2D both rutile and anatase based H2-TiO2 hetrostructure and observed comparative variation in diverse properties of Titanium Dioxide due to Hydrogen Gas considering potential application in Hydrogen Fuel based engine and container where TiO2 is used. In this study we presented its predicted impact under high pressure inside the border exertion of DFT exhausting Quantum ESPRESSO software using High Performance Computing and comparatively investigated and discussed various related properties of the heterostructure.

Introduction: Soybean is a rich source of bioactive components with good nutritional support and is easily available. In the treatment of cancer, green synthesis of silver nanoparticles (AgNPs) from plant-based samples has gained attentions due to its potency and feasibility. In the present study, using soybean extracts (GM), silver nanoparticles are synthesized and analyzed for their anticancer potency. Methods: The synthesized GM-AgNPs were characterized via UV-Vis spectroscopy, Fourier transform-infrared (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy-dispersive X-ray (EDX) techniques for further analysis. Antibacterial activity was evaluated using the disc method and anti-hemolysis activity using the in vitro method, followed by anticancer property evaluation by cytotoxicity, cell migration, apoptosis, and cell cycle. Results and discussion: Our results showed that the synthesized GM-AgNPs were spiral-shaped with a size range of 5-50 nm. The antibacterial activity against Staphylococcus aureus and Klebsiella pneumoniae showed the maximum zone of inhibition at 250 ^ig/mL in comparison with gentamicin. On exploring the anti-hemolysis efficiency, at 200 pg/mL, GM-AgNPs showed no hemolysis in comparison to the extract which showed 40% hemolysis. On analysis of GM-AgNPs against the breast cancer cell line, the nanoparticles displayed the IC50 value of 74.04 pg/mL. Furthermore, at the IC50 concentration, cancer cell migration was reduced. The mechanism of action of GM-AgNPs confirmed the initiation of apoptosis and cell cycle arrest in the sub-G0/G1 (growth phase) phase by 48.19%. In gene expression and protein expression analyses, Bax and Bcl-2 were altered to those of normal physiology. [ABSTRACT FROM AUTHOR]

A theoretical thermodynamic study was conducted to investigate the antioxidant activity and mechanism of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives (OTP) using a Density Functional Theory (DFT) approach. The study assessed how solvent environments influence the antioxidant properties of these derivatives. With the increasing prevalence of diseases linked to oxidative stress, such as cancer and cardiovascular diseases, antioxidants are crucial in mitigating the damage caused by free radicals. Previous research has demonstrated the remarkable scavenging abilities of 1,3,4-oxadiazole derivatives, prompting this investigation into their potential using computational methods. DFT calculations were employed to analyze key parameters, including bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), and electron transfer enthalpy (ETE), to delineate the antioxidant mechanisms of these compounds. Our findings indicate that specific electron-donating groups such as amine on the phenyl rings significantly enhance the antioxidant activities of these derivatives. The study also integrates global and local reactivity descriptors, such as Fukui functions and HOMO-LUMO energies, to predict the stability and reactivity of these molecules, providing insights into their potential as effective synthetic antioxidants in pharmaceutical applications. [ABSTRACT FROM AUTHOR]

Introduction: Leukemia is a global health concern that requires alternative treatments due to the limitations of the FDA-approved drugs. Our focus is on p53, a crucial tumor suppressor that regulates cell division. It appears possible to stabilize p53 without causing damage to DNA by investigating dual-acting inhibitors that target both ligases. The paper aims to identify small molecule modulators of Mdm2 and Pirh2 by using 3D structural models of p53 residues and to further carry out the synthesis and evaluation of hit candidates for anti-cancer potency by in vitro and in silico studies. Methods: We synthesized structural analogues of MMs02943764 and MMs03738126 using a 4,5-(substituted) 1,2,4-triazole-3-thiols with 2-chloro N-phenylacetamide in acetone with derivatives of PAA and PCA were followed. Cytotoxicity assays, including MTT, Trypan Blue Exclusion, and MTS assays, were performed on cancer cell lines. Anti-proliferation activity was evaluated using K562 cells. Cell cycle analysis and protein expression studies of p53, Mdm2, and Pirh2 were conducted using flow cytometry. Results: As for results obtained from our previous studies MMs02943764, and MMs03738126 were selected among the best-fit hit molecules whose structural analogues were further subjected to molecular docking and dynamic simulation. Synthesized compounds exhibited potent anti-proliferative effects, with PAC showing significant cytotoxicity against leukemia cells. PAC induced cell cycle arrest and modulated p53, Mdm2, and Pirh2 protein expressions in K562 cells. Molecular docking revealed strong binding affinity of PAC to p53 protein, further confirmed by molecular dynamics simulation. Discussion: The study presents novel anticancer compounds targeting the p53 ubiquitination pathway, exemplified by PAC. Future perspectives involve further optimization and preclinical studies to validate PAC's potential as an effective anticancer therapy. [ABSTRACT FROM AUTHOR]

Background: Rearranged during transfection (RET), an oncogenic protein, is associated with various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer (PTC), pancreatic cancer, medullary thyroid cancer (MTC), breast cancer, and colorectal cancer. Dysregulation of RET contributes to cancer development, highlighting the importance of identifying lead compounds targeting this protein due to its pivotal role in cancer progression. Therefore, this study aims to discover effective lead compounds targeting RET across different cancer types and evaluate their potential to inhibit cancer progression. Methods: This study used a range of computational techniques, including Phase database creation, high-throughput virtual screening (HTVS), molecular docking, molecular mechanics with generalized Born surface area (MM-GBSA) solvation, assessment of pharmacokinetic (PK) properties, and molecular dynamics (MD) simulations, to identify potential lead compounds targeting RET. Results: Initially, a high-throughput virtual screening of the ZINC database identified 2,550 compounds from a pool of 170,269. Subsequent molecular docking studies revealed 10 compounds with promising negative binding scores ranging from -8.458 to -7.791 kcal/mol. MM-GBSA analysis further confirmed the potential of four compounds to exhibit negative binding scores. MD simulations demonstrated the stability of CID 95842900, CID 137030374, CID 124958150, and CID 110126793 with the target receptors. Conclusion: These findings suggest that these selected four compounds have the potential to inhibit phosphorylated RET (pRET) tyrosine kinase activity and may represent promising candidates for the treatment of various cancers. [ABSTRACT FROM AUTHOR]

Cosmetics are a staple in daily beauty routines worldwide, embraced for their role in enhancing personal appearance and self-care. However, their direct application exposes the skin to a range of ingredients, including metal(loid)s, and these can have a hazardous impact on human health if they exceed the limits defined by regulatory agencies. As a result, it is important to evaluate metal(loid) levels to ensure the safety of these cosmetic products. This research aimed to analyze several cosmetic products (massage cream, cleaner, mud mask, skin polish, scrub, lipstick, foundation, lotion, face powder, and highlighter) for metalloids (Al, Cr, Mn, Fe, Co, Ni, Cu, Zn, Sr, As, Sb, Cd, Pb, Bi, and Hg) by using inductively coupled plasma-optical emission spectrometry (ICP-OES). Multivariate and bivariate statistical approaches were used to interpret the sources and association between the metal(loid)s. The concentration ranges of metals were found to be Al (1.18–4.15 mg/kg), Cr (0.13–2.19 mg/kg), Mn (1.89–28.77 mg/kg), Fe (4.09–126.02 mg/kg), Co (0.19–31.62 mg/kg), Ni (0.11–5.39 mg/kg), Cu (0.08–0.19 mg/kg), Zn (1.99–47.81 mg/kg), Sr (0.99–10.34 mg/kg), Cd (0.16–1.50 mg/kg), Pb (0.29–2.44 mg/kg), Bi (0.23–2.18 mg/kg), and Hg (0.012–0.42 mg/kg), whereas the concentration ranges of metalloids were found to be As (0.011–0.051 mg/kg) and Sb (0.042–1.66 mg/kg). Among the tested cosmetic products for the metal(loid) levels, the estimation of the margin of safety (MOS < 100), hazard quotient (HQ > 1), hazard index (HI > 1), and cumulative cancer risk (LCR ≤ 1 × 10−3) indicated non-carcinogenic and carcinogenic health risks associated with the use of few products. Most of the cosmetics products under investigation are safe with respect to non-carcinogenic and carcinogenic health risks. By highlighting the need to limit excessive use and adhering to sustainable safety practices, this study underscores the importance of monitoring and regulating metal(loid) content to ensure consumer safety and mitigate environmental impact. [ABSTRACT FROM AUTHOR]