Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Novel Thiazoles, Pyrazoles, 1,3-Thiazepinones, and 1,2,4-Triazolopyrimidines Derived from Quinoline-Pyrido[2,3-] Pyrimidinones.

Background: Recently, pyrido[2,3-] pyrimidine, triazolopyrimidine, thiazolopyrimidine, quinoline, and pyrazole derivatives have gained attention due to their diverse biological activities, including antimicrobial, antioxidant, antitubercular, antitumor, anti-inflammatory, and antiviral effects.

Objective: The synthesis of new heterocyclic compounds including 5-quinoline-pyrido[2,3-] pyrimidinone (-, , -), 6-quinoline-pyrido[2,3-]thiazolo[3,2-]pyrimidinone (, , -), 1,2,4-triazole-6-quinoline-pyrido[2,3-]thiazolo[3,2-]pyrimidinone (-), and pyrido[2,3-]thiazolo[3,2-]pyrimidine-ethyl-(pyridine)-9-thiaazabenzo[]azulenone () derivatives was performed with high yields while evaluating antimicrobial activities.

Methods: A new series of quinoline-pyrido[2,3-]thiazolo[3,2-]pyrimidine derivatives were prepared using a modern style and advanced technology, resulting in high yields of these new compounds.

e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray.

Glycogen Synthase Kinase-3 beta (GSK-3β) is a crucial enzyme linked to various cellular processes, including neurodegeneration, autophagy, and diabetes. A structurally diverse set of 1293 molecules having GSK-3β modulatory activity has been used. Molecular docking and eXplainable Artificial Intelligence (XAI) have been used concomitantly.

Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors.

The work being presented now combines severe gradient boosting with Shapley values, a thriving merger within the field of explainable artificial intelligence. We also use a genetic algorithm to analyse the HDAC1 inhibitory activity of a broad pool of 1274 molecules experimentally reported for HDAC1 inhibition. We conduct this analysis to ascertain the HDAC1 inhibitory activity of these molecules.

Recent advances in stem cell therapy: efficacy, ethics, safety concerns, and future directions focusing on neurodegenerative disorders - a review.

Neurodegeneration refers to the gradual loss of neurons and extensive changes in glial cells like tau inclusions in astrocytes and oligodendrocytes, α-synuclein inclusions in oligodendrocytes and SOD1 aggregates in astrocytes along with deterioration in the motor, cognition, learning, and behavior. Common neurodegenerative disorders are Alzheimer's disease (AD), Parkinson's disease (PD), amyotrophic lateral sclerosis (ALS), Huntington's disease (HD), spinocerebellar ataxia (SCA), and supranuclear palsy. There is a lack of effective treatment for neurodegenerative diseases, and scientists are putting their efforts into developing therapies against them.

Integrated computational strategies for Polypharmacological profiling and identification of anti-inflammatory targets in Rungia pectinata L.

Rungia pectinata L. is an ethnomedicinal herb belonging to the Acanthaceae family and it presents a promising avenue for medicinal exploration, deeply rooted in traditional practices. Earlier research has demonstrated that the herb can effectively relieve the classic symptoms of inflammation.

Synthesis and Molecular Docking of Curcumin-Derived Pyrazole-Thiazole Hybrids as Potent α-Glucosidase Inhibitors.

α-Glucosidase inhibitors are critical for diabetes management, with pyrazoles and thiazoles emerging as effective options. This research highlights curcumin-based pyrazole-thiazole hybrids as potential inhibitors, synthesizing derivatives and evaluating their inhibitory capabilities. The study involved the synthesis of novel compounds using hydrazonoyl halides, confirmed through elemental and spectral analyses.

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson's disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches.

Monoamine oxidase B (MAO-B) plays a pivotal role in the deamination process of monoamines, encompassing crucial neurotransmitters like dopamine and norepinephrine. The heightened interest in MAO-B inhibitors emerged after the revelation that this enzyme could potentially catalyze the formation of neurotoxic compounds from endogenous and exogenous sources. Computational screening methodologies serve as valuable tools in the quest for novel inhibitors, enhancing the efficiency of this pursuit.

Green synthesis of graphene oxide and magnetite nanoparticles and their arsenic removal efficiency from arsenic contaminated soil.

Graphene-based nanomaterials have been proved to be robust sorbents for efficient removal of environmental contaminants including arsenic (As). Biobased graphene oxide (bGO-P) derived from sugarcane bagasse via pyrolysis, GO-C via chemical exfoliation, and magnetite nanoparticles (FeNPs) via green approach using Azadirachta indica leaf extract were synthesized and characterized by Ultraviolet-Visible Spectrophotometer (UV-vis.), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), mean particle size and Scanning electron microscopy (SEM) along with Energy dispersive spectroscopy (EDX) analysis.

Advancing Antibiotic-Resistant Microbe Combat: Nanocarrier-Based Systems in Combination Therapy Targeting Quorum Sensing.

The increase in antibiotic-resistant bacteria presents a significant risk to worldwide public health, emphasizing the necessity of novel approaches to address infections. Quorum sensing, an essential method of communication among bacteria, controls activities like the formation of biofilms, the production of virulence factors, and the synthesis of secondary metabolites according to the number of individuals in the population. Quorum quenching, which interferes with these processes, emerges as a vital approach to diminish bacterial virulence and prevent biofilm formation.

Novel 3-substituted coumarins inspire a custom pharmacology prediction pipeline: an anticancer discovery adventure.

This research aims to expand the established pharmacological space of tumor-associated carbonic anhydrases (TACAs) by exploring the synthetically accessible chemical space of 3-substituted coumarins, with the help of pharmacology prediction. 52 novel 3-substituted coumarins were sketched, prioritizing synthetic feasibility. Their pharmacological potentials were estimated using a custom machine-learning approach.

Removal of oxytetracycline from pharmaceutical wastewater using kappa carrageenan hydrogel.

This study investigated the adsorption of Oxytetracycline (OTC) from pharmaceutical wastewater using a kappa carrageenan based hydrogel (KPB). The aim of the present study was to explore the potential of KPB for long-term pharmaceutical wastewater treatment. A sustainable adsorbent was developed to address oxytetracycline (OTC) contamination.

Pyridylpiperazine-based carbodithioates as urease inhibitors: synthesis and biological evaluation.

The urease enzyme is recognized as a valuable therapeutic agent for treating the virulent bacterium because of its pivotal role in aiding the colonization and growth of the bacterium within the gastric mucosa. In order to control the harmful consequences of bacterial infections, urease inhibition presents itself as a promising and effective approach. The current research aimed to synthesize pyridylpiperazine-based carbodithioate derivatives and that could serve as potential drug candidates for preventing bacterial infections through urease inhibition.

Edible Pods Reveal Potential as an Anti-Diabetic Agent: UHPLC-QTOF-MS/MS-Based Chemical Profiling, In Silico, In Vitro, In Vivo, and Oxidative Stress Studies.

According to the World Health Organization, over 422 million people worldwide have diabetes, with the majority residing in low- and middle-income countries. Diabetes causes 1.5 million fatalities a year.

Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors.

Cardiovascular diseases, including heart failure, stroke, and hypertension, affect 608 million people worldwide and cause 32% of deaths. Combination therapy is required in 60% of patients, involving concurrent Renin-Angiotensin-Aldosterone-System (RAAS) and Neprilysin inhibition. This study introduces a novel multi-target in-silico modeling technique (mt-QSAR) to evaluate the inhibitory potential against Neprilysin and Angiotensin-converting enzymes.

Efficient chromium removal from leather industrial wastewater in batch experimental study: Green synthesis and characterization of zinc oxide nanoparticles using Ficus benghalensis extracts.

The urgent need to address the severe environmental risk posed by chromium-contaminated industrial wastewater necessitates the development of eco-friendly cleanup methodologies. Utilizing the Ficus benghalensis plant extracts, the present study aims to develop green zinc oxide nanoparticles for the removal of Cr metal ions from wastewater. The leaves of Ficus benghalensis, often known as the banyan tree, were used to extract a solution for synthesizing ZnO NPs.

Unveiling dynamics of nitrogen content and selected nitrogen heterocycles in thrombin inhibitors: a approach.

Background: Despite the progress in comprehending molecular design principles and biochemical processes associated with thrombin inhibition, there is a crucial need to optimize efforts and curtail the recurrence of synthesis-testing cycles. Nitrogen and N-heterocycles are key features of many anti-thrombin drugs. Hence, a pragmatic analysis of nitrogen and N-heterocycles in thrombin inhibitors is important throughout the drug discovery pipeline.

A novel approach to assessing the antioxidant and anti-diabetic potential of synthesized calcium carbonate nanoparticles using various extracts of Ailanthus altissima.

Calcium carbonate nanoparticles (CaCO) have been found to exhibit unique properties that show their potential to be used in various therapies. Green synthesis of CaCO has been progressively gaining ac-ceptance due to its cost-effectiveness and energy-efficient nature. In the current study, different extracts of were used to synthesize the calcium carbonate nanoparticles the synthesis and characterization of CCNPs were confirmed by using Fourier Transform Infra-Red spectroscopy, UV-Vis spectroscopy, and Scanning Electron Microscopy (SEM).

Aloe-inspired eco-friendly synthesis of Ag/ZnO heterostructures: boosting photocatalytic potential.

The current research focuses on the development of Ag-ZnO heterostructures through a "bottom-up" approach involving the assembly and extraction of Aloe barbadensis Miller gel. These heterostructures composed of metals/semiconductor oxide display distinct and notable optical, electrical, magnetic, and chemical properties that are not found in single constituents and also exhibit photocatalytic applications. These synthesized heterostructures were characterized by XRD, FTIR, SEM, and UV-visible spectroscopy.

α-Glucosidase inhibitory potential of using molecular docking, molecular dynamics, and evaluation.

Background: According to the International Diabetes Federation, there will be 578 million individuals worldwide with diabetes by 2030 and 700 million by 2045. One of the promising drug targets to fight diabetes is α-glucosidase (AG), and its inhibitors may be used to manage diabetes by reducing the breakdown of complex carbohydrates into simple sugars. The study aims to identify and validate potential AG inhibitors in natural sources to combat diabetes.

A Comprehensive Review on Benzofuran Synthesis Featuring Innovative and Catalytic Strategies.

Benzofurans have intrigued both pharmaceutical researchers and chemists owing to the medicinal usage of their derivatives against copious disease-causing agents (i.e., bacteria, viruses, and tumors).

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.

The Coronavirus disease 2019 (COVID-19) pandemic is one of the most considerable health problems across the world. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the major causative agent of COVID-19. The severe symptoms of this deadly disease include shortness of breath, fever, cough, loss of smell, and a broad spectrum of other health issues such as diarrhea, pneumonia, bronchitis, septic shock, and multiple organ failure.

In-silico Codon Context and Synonymous Usage Analysis of Genes for Molecular Mechanisms Inducing Autophagy and Apoptosis with Reference to Neurodegenerative Disorders.

Background: Autophagy and apoptosis are cellular processes that maintain cellular homeostasis and remove damaged or aged organelles or aggregated and misfolded proteins. Stress factors initiate the signaling pathways common to autophagy and apoptosis. An imbalance in the autophagy and apoptosis, led by cascade of molecular mechanism prior to both processes culminate into neurodegeneration.

Exploring theophylline-1,2,4-triazole tethered -phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, validation, and insights.

Theophylline, a nitrogen-containing heterocycle, serves as a promising focal point for medicinal researchers aiming to create derivatives with diverse pharmacological applications. In this work, we present an improved synthetic method for a range of theophylline-1,2,4-triazole-S-linked N-phenyl acetamides (4a‒g) utilizing ultrasound-assisted synthetic approach. The objective was to assess the effectiveness of synthesized theophylline-1,2,4-triazoles (4a‒g) as inhibitors of HCV serine protease and as antibacterial agents against QB-928 and AB-274.

Facile one-pot synthesis and in silico study of new heterocyclic scaffolds with 4-pyridyl moiety: Mechanistic insights and X-ray crystallographic elucidation.

4-Acetylpyridine and malononitrile were allowed to react in a 3MCRs with dimedone or cyclohexa-1,3-dione under reflux to afford 4-methyl-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4-chromene derivatives respectively. The mechanism of the reaction has been studied and the structures elucidated by analytical, spectral as well as X-ray crystallographic data. Heterocyclic compounds find widespread application in pharmaceutical and agrochemical products.