Piperonal-derived Schiff base molecules as potential multi-target therapeutic agents against Alzheimer's and diabetes.

Background: The dual burden of diabetes and Alzheimer's highlights the urgent need for multifunctional therapeutic agents. This study explores piperonal-derived Schiff base derivatives as potential dual-action enzyme inhibitors against -amylase (AA), -glucosidase (AG), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE), offers a promising strategy for managing both conditions.

Methods: Schiff base derivatives of piperonal (heliotropin) were synthesized, structurally characterized, and explored against established drug targets of diabetes mellitus (DM) and Alzheimer's disease (AD).

and exploration of glycogen phosphorylase inhibition by anthraquinones.

Glycogen phosphorylase (GP), a glycosyltransferase protein, was the initial allosteric enzyme identified and has since undergone thorough characterization. GP regulates the intracellular metabolization of glycogen thereby regulating blood glucose levels. Any dysfunction in this process results in altered blood glucose levels, such as Diabetes Mellitus (DM).

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity.

Ecdysterone, often dubbed a "natural steroid," has garnered significant attention among athletes for its reputed growth-promoting and anabolic properties. Unlike synthetic anabolic steroids, which are classified as controlled substances, ecdysteroids remain largely unregulated in many countries and are widely marketed as dietary supplements. Notably, ecdysterone has been included in the World Anti-Doping Agency (WADA) monitoring program, highlighting its potential impact on athletic performance and raising questions about its regulation.

Molecular Insights into the Binding of Organophosphate Flame Retardant Key Metabolites with Mineralocorticoid and Estrogen Receptors.

Flame retardants (FR) encompass a wide range of chemicals designed to inhibit and reduce the spread of fire by forming protective layers on materials. While originally considered relatively safe due to their rapid metabolism, growing evidence indicates that organophosphate flame retardants (OPFRs) can be extensively released into the environment, leading to toxic effects in humans, particularly endocrine disruption. Although the endocrine-disrupting potential of OPFRs is well-documented, the mechanisms through which their metabolites exert toxic effects remain largely unexplored.

Novel thiosemicarbazones of coumarin incorporated isatins: synthesis, structural characterization and antileishmanial activity.

Leishmaniasis, a neglected tropical disease affecting 0.7 to 1.3 million people annually, has only a few toxic therapeutic options.

Potent EGFR/PARP-1 inhibition by spirooxindole-triazole hybrids for targeted liver cancer therapy.

The search for effective anti-cancer therapies has led to the exploration of dual inhibition strategies targeting multiple key molecular pathways. In this study, we aimed to design a novel candidate capable of dual inhibition targeting both EGFR (Epidermal Growth Factor Receptor) and PARP-1 (poly(ADP-ribose)polymerase-1), two crucial proteins implicated in cancer progression and resistance mechanisms. Through molecular hybridization and structure-based drug design approaches, we synthesized a series of compounds based on spirooxindole with triazole scaffolds with the potential for dual EGFR and PARP-1 inhibition.

Synthesis of arylated tetrahydrobenzo[]quinoline-3-carbonitrile derivatives as potential hits for treatment of diabetes.

Quinoline scaffolds are serving as the core structure for numerous antifungal, analgesic, antipyretic, anti-inflammatory drugs as well as have also been investigated for their potential antidiabetic properties. Though further exploration is required in this area as the current antidiabetic agents, such as acarbose, miglitol and voglibose, are associated with several adverse side effects. In this context, arylated tetrahydrobenzo[]quinoline-3-carbonitrile derivatives were designed and evaluated as potential antidiabetic agents.

Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptor.

Despite the waning threat of the COVID-19 pandemic, its detrimental impact on global health persists. Regardless of natural immunity or immunity obtained through vaccination, emerging variants of the virus continue to undergo mutations and propagate globally. The persistent mutations in SARS-CoV-2, along with the subsequent formation of recombinant sub-variants has become a challenge for researchers and health professionals, raising concerns about the efficacy of current vaccines.

Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints.

Free Fatty Acid Receptor 4 (FFAR4), a G-protein-coupled receptor, is responsible for triggering intracellular signaling pathways that regulate various physiological processes. FFAR4 agonists are associated with enhancing insulin release and mitigating the atherogenic, obesogenic, pro-carcinogenic, and pro-diabetogenic effects, normally associated with the free fatty acids bound to FFAR4. In this research, molecular structure-based machine-learning techniques were employed to evaluate compounds as potential agonists for FFAR4.

Identification of Histone Deacetylase (HDAC) as a drug target against MRSA via interolog method of protein-protein interaction prediction.

Patently, Protein-Protein Interactions (PPIs) lie at the core of significant biological functions and make the foundation of host-pathogen relationships. Hence, the current study is aimed to use computational biology techniques to predict host-pathogen Protein-Protein Interactions (HP-PPIs) between MRSA and Humans as potential drug targets ultimately proposing new possible inhibitors against them. As a matter of fact this study is based on the Interolog method which implies that homologous proteins retain their ability to interact.