Remarkable utilization of quinazoline-based homosulfonamide for cytotoxic effects with triple kinase inhibition activities: cell cycle analysis and molecular docking profile.

We tested newly synthesized compounds 1-13 on 59 cancer cell lines and found that acylhydrazones 5, 6, 7, 9, and 12 showed the best cytotoxic activity. They stopped the mean growth percentage (MG%) by an average of 23.5, 55.

Intelligence analysis of drug nanoparticles delivery efficiency to cancer tumor sites using machine learning models.

This study focuses on the use of machine learning (ML) models to predict the biodistribution of nanoparticles in various organs, using a dataset derived from research on nanoparticle behavior for cancer treatment. The dataset includes both categorical and numerical variables related to nanoparticle properties, with a focus on their distribution across organs such as the tumor, heart, liver, spleen, lung, and kidney tissues. In order to address the complex and non-linear nature of the data, three machine learning models were utilized: Bayesian Ridge Regression (BRR), Kernel Ridge Regression (KRR), and K-Nearest Neighbors (KNN).

A novel role for nonactin: interfering with G-quadruplex in RET-driven medullary thyroid cancer.

Background: Medullary Thyroid Carcinoma (MTC) is closely associated with mutations in the RET proto-oncogene, placing the activated RET protein at the center of MTC pathogenesis. Existing therapeutic solutions, primarily tyrosine kinase inhibitors such as selpercatinib, vandetanib, and cabozantinib, have shown moderate efficacy but are accompanied by increased risks of side effects and resistance. This study unveils a promising avenue using nonactin, a compound historically recognized for its antibacterial properties, targeting the G-quadruplex interactions within the RET proto-oncogene.

Computational intelligence analysis on drug solubility using thermodynamics and interaction mechanism via models comparison and validation.

This study investigates the application of various regression models for predicting drug solubility in polymer and API-polymer interactions in complex datasets. Four models-Gaussian Process Regression (GPR), Support Vector Regression (SVR), Bayesian Ridge Regression (BRR), and Kernel Ridge Regression (KRR)-are evaluated. Preprocessing the dataset using the Z-score approach helped to detect outliers, further improving the accuracy and dependability of the analysis.

Quantitative analysis of loxoprofen sodium loaded microspheres comprising pectin and its thiolated conjugates: evaluation of their sustained release behavior.

Continuous use of oral NSAIDs can damage mucosal membrane, which results in decreased bioavailability and non-compliance with the therapy. But the use of sustained release drug delivery systems might offer a solution. Objective was to synthesize mucoadhesive SR microspheres by using different combinations of pectin (PEC) and its thiolated derivative (T-PEC3100) for improved loxoprofen (LS) permeation.

Modeling and validation of purification of pharmaceutical compounds via hybrid processing of vacuum membrane distillation.

This study provides an in-depth examination of forecasting the concentration of pharmaceutical compounds utilizing the input features (coordinates) r and z through a range of machine learning models. Purification of pharmaceuticals via vacuum membrane distillation process was carried out and the model was developed for prediction of separation efficiency based on hybrid approach. Dataset was collected from mass transfer analysis of process to obtain concentration distribution in the feed side of membrane distillation and used it for machine learning models.

Thiazine-derived compounds in inhibiting efflux pump in Staphylococcus aureus K2068, mepA gene expression, and membrane permeability alteration.

Staphylococcus aureus is a bacterium responsible for resistance to multiple drugs and the efflux system is widely studied among the resistance mechanisms developed by this species. The present study evaluates the inhibition of the MepA efflux pump by thiadiazine-derived compounds. For this purpose, thiadiazine-derived compounds (IJ-14 to IJ-20) were tested against S.

Exploring the sedative properties of natural molecules from hop cones () as promising natural anxiolytics through GABA receptors and the human serotonin transporter.

This research work aimed to identify the main components that are responsible for the sedative properties of hop cones and allocate their targets. This investigation was performed through molecular docking, molecular dynamic simulations, root mean square fluctuation (RMSF) analysis, and DFT calculation techniques. The tested compounds from were compared to diazepam and paroxetine.

Discovery of new 1,3-diphenylurea appended aryl pyridine derivatives as apoptosis inducers through c-MET and VEGFR-2 inhibition: design, synthesis, and studies.

Interest has been generated in VEGFR-2 and c-MET as potential receptors for the treatment of different malignancies. Using aryl pyridine derivatives with 1,3-diphenylurea attached, a number of promising dual VEGFR-2 and c-MET inhibitors were developed and synthesized. Regarding the molecular target, compounds 2d, 2f, 2j, 2k, and 2n had potent IC values of 65, 24, 150, 170, and 18 nM against c-MET, respectively.

Synthesis, Anticancer Activity, and Molecular Docking of New 1,2,3-Triazole Linked Tetrahydrocurcumin Derivatives.

Cancer is one of the deadliest diseases to humanity. There is significant progress in treating this disease, but developing some drugs that can fight this disease remains a challenge in the field of medical research. Thirteen new 1,2,3-triazole linked tetrahydrocurcumin derivatives were synthesized by click reaction, including a 1,3-dipolar cycloaddition reaction of tetrahydrocurcumin baring mono-alkyne with azides in good yields, and their in vitro anticancer activity against four cancer cell lines, including human cervical carcinoma (HeLa), human lung adenocarcinoma (A549), human hepatoma carcinoma (HepG2), and human colon carcinoma (HCT-116) were investigated using MTT(3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetraz-olium bromide) assay.

Selective adhesion of nitrogen-containing toxic gasses on hexagonal boron phosphide monolayer: a computational study.

Context: Various toxic gasses are being released into the environment with the increasing industrialization. However, detecting these gasses at low concentrations has become one of the main challenges in environmental monitoring and protection. Thus, developing sensors with high performance to detect toxic gasses is of utmost significance.

Functional and financial analysis of an inclined step solar desalination using phase change nanomaterials.

Recent decades have seen a shortage of water, which has led scientists to concentrate on solar desalination technologies. The present study examines the solar water desalination system with inclined steps, while considering various phase change materials (PCMs). The findings suggest that the incorporation of PCM generally enhances the productivity of the solar desalination system.

Deciphering morphology patterns of environmental microfibers: Insights into source apportionment.

Microfibers, a prevalent form of microplastics, undergo diverse environmental interactions resulting in varied morphological changes. These changes can offer insights into their environmental trajectories. Despite its importance, comprehensive studies on microfiber morphology are scarce.

Systematic appraisals of naturally occurring alkaloids from medicinal plants.

Alkaloids are a complex class of biologically active compounds with a broad spectrum of health-related applications. Particularly the alkaloids of indole, steroidal, terpenoids, isoquinoline, and bisbenzylisoquinoline have been extensively investigated. Ultimately, substantial advancement has been highlighted in the investigation of chemical constituents and the therapeutic benefits of plant alkaloids, particularly during the last ten years.

Hepatoprotective and cardioprotective effect of leaf extract on challenged broiler chicken.

is an important medicinal plant found to exhibit several medicinal properties but the use of its leaves for combating infection has not been scientifically validated in poultry. The present study was conducted to evaluate the protective effects of methanol leaf extract of (ANE) on challenged broiler chickens. Three hundred and thirty, day-old broiler chickens, were divided into 6 groups of 55 each, with group EX infected intraperitoneally (I/P) with LD dose of 1 × 10 cfu/ml of ; group(s) EA1, EA2 and EA3 infected I/P with 1 × 10 cfu/ml of and supplemented with ANE @ 0.

Unraveling the impact of digital transformation on green innovation through microdata and machine learning.

How to use digitalization to support the green transformation of organizations has drawn much attention based on the rapid development of digitalization. However, digital transformation (DT) may be hindered by the "IT productivity paradox." Exploring the influence of DT on green innovation, we analyze panel data encompassing A-share listed companies in Shanghai and Shenzhen spanning the period from 2010 to 2018.

A systematic review on NbO-based photocatalysts: Crystallography, synthetic methods, design strategies, and photocatalytic mechanisms.

With the increasing popularity of photocatalytic technology and the highly growing issues of energy scarcity and environmental pollution, there is an increasing interest in extremely efficient photocatalytic systems. The widespread immense attention and applicability of NbO photocatalysts can be attributed to their multiple benefits, including strong redox potentials, non-toxicity, earth abundance, corrosion resistance, and efficient thermal and chemical stability. However, the large-scale application of NbO is currently impeded by the barriers of rapid recombination loss of photo-activated electron/hole pairs and the inadequacy of visible light absorption.

Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents.

The present study utilized molecular docking and density functional theory (DFT) approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to investigate the binding interactions, reactivity, stability, and drug-likeness of curcumin (1), tetrahydrocurcumin (2), and tetrahydrocurcumin derivatives (3-6) as potential anti-cancer agents. MGL (Molecular Graphic Laboratory) and Discovery Studio Visualizer (DSV) software employed for docking studies. Pharmacokinetic and pharmacodynamic (ADME-Tox) analyses were conducted using SwissADME and pKCSM web servers.

Ethnomedicinal values of L. as a panacea against multiple human ailments: a state of art review.

Therapeutic botanicals (plants and derivatives) are in use since antiquity for various health ailments. The ethnic community is the repository of the information, the multifactorial therapeutic applications of which may often need scientific validation. The spreading hogweed or L.

In Vitro Evaluation and Bioinformatics Analysis of Schiff Bases Bearing Pyrazole Scaffold as Bioactive Agents: Antioxidant, Anti-Diabetic, Anti-Alzheimer, and Anti-Arthritic.

In continuation of our research programs for the discovery, production, and development of the pharmacological activities of molecules for various disease treatments, Schiff bases and pyrazole scaffold have a broad spectrum of activities in biological applications. In this context, this manuscript aims to evaluate and study Schiff base-pyrazole molecules as a new class of antioxidant (total antioxidant capacity, iron-reducing power, scavenging activity against DPPH, and ABTS radicals), anti-diabetic (α-amylase% inhibition), anti-Alzheimer's (acetylcholinesterase% inhibition), and anti-arthritic (protein denaturation% and proteinase enzyme% inhibitions) therapeutics. Therefore, the Schiff bases bearing pyrazole scaffold (, and , ) were designed and synthesized for evaluation of their antioxidant, anti-diabetic, anti-Alzheimer's, and anti-arthritic properties.

Development and Pharmacokinetic Evaluation of Novasomes for the Trans-nasal Delivery of Fluvoxamine Using Arachidonic Acid-Carboxymethyl Chitosan Conjugate.

Depression is the major mental illness which causes along with loss of interest in daily life, a feeling of hopelessness, appetite or weight changes, anger and irritability. Due to the hepatic first-pass metabolism, the absolute bioavailability of fluvoxamine (FVM) after oral administration is about 50%. By avoiding the pre-systemic metabolism, nasal delivery would boost bioavailability of FVM.

Deep and Transfer Learning Approaches for Automated Early Detection of Monkeypox (Mpox) Alongside Other Similar Skin Lesions and Their Classification.

The world faces multiple public health emergencies simultaneously, such as COVID-19 and Monkeypox (mpox). mpox, from being a neglected disease, has emerged as a global threat that has spread to more than 100 nonendemic countries, even as COVID-19 has been spreading for more than 3 years now. The general mpox symptoms are similar to chickenpox and measles, thus leading to a possible misdiagnosis.

Nanoadjuvants: Promising Bioinspired and Biomimetic Approaches in Vaccine Innovation.

Adjuvants are the important part of vaccine manufacturing as they elicit the vaccination effect and enhance the durability of the immune response through controlled release. In light of this, nanoadjuvants have shown unique broad spectrum advantages. As nanoparticles (NPs) based vaccines are fast-acting and better in terms of safety and usability parameters as compared to traditional vaccines, they have attracted the attention of researchers.

Ocular Delivery of Bimatoprost-Loaded Solid Lipid Nanoparticles for Effective Management of Glaucoma.

Glaucoma is a progressive optic neuropathy characterized by a rise in the intraocular pressure (IOP) leading to optic nerve damage. Bimatoprost is a prostaglandin analogue used to reduce the elevated IOP in patients with glaucoma. The currently available dosage forms for Bimatoprost suffer from relatively low ocular bioavailability.

Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies.

To discover anti-acetylcholinesterase agents for the treatment of Alzheimer's disease (AD), a series of novel Schiff base-coumarin hybrids was rationally designed, synthesized successfully, and structurally characterized using Fourier transform infrared (FTIR), Nuclear magnetic resonance (NMR), and High-Resolution Mass Spectrometry (HRMS) analyses. These hybrids were evaluated for their potential inhibitory effect on acetylcholinesterase (AChE). All of them exhibited excellent inhibitory activity against AChE.