Huperzine A (HUP) plays a crucial role in Alzheimer’s therapy by enhancing cognitive function through increased cholinergic activity as reversible acetylcholinesterase (AChE) inhibitor. Despite some limitations being seen AChE inhibitors, ongoing research remains dedicated to finding innovative and more effective treatments for disease. To achieve the goal of discovery potential HUP analogues with improved physicochemical properties, less toxic high biological activity, many silico methods...

ABSTRACT This study presents the synthesis and characterization of a novel series ferrocenylmethylnucleobase compounds, namely, FcMeAd, FcMeCy, FcMeTh, (FcMe)₂Ad with promising antioxidant antidiabetic properties. Spectroscopic techniques confirmed their sandwich‐like geometry, nucleobase moiety coordinated to ferrocene unit. Density functional theory (DFT) optimization revealed alignment existing crystallographic data indicated low frontier molecular orbital (FMO) energy gaps, suggesting...

The in silico evaluation of 27 p-aminosalicylic acid derivatives, also referred to as neuraminidase inhibitors was the focus current study. To search and predict new potential inhibitors, this study based on ligand-based pharmacophore modeling, 3D QSAR, molecular docking, ADMET MD simulation studies. data generated from recently reported divided into two groups, one these group has 17 compounds for training second 10 testing purpose. known ADDPR_4 found statistically significant 3D-QSAR...

Marine compounds constitute a diverse and invaluable resource for the discovery of bioactive substances with promising applications in pharmaceutical development anti-inflammatory antibacterial agents. In this study, comprehensive methodology was employed, encompassing pharmacophore modeling, virtual screening, silico ADMET assessment (encompassing aspects absorption, distribution, metabolism, excretion, toxicity), molecular dynamics simulations. These methods were applied to identify new...

Abstract This study develops new combretastatin A‐4 (CA‐4) analogues to enhance anticancer efficacy, selectivity, and address drug resistance. A series of 2‐azetidinones, designed as CA‐4 analogues, feature two substituted phenyl rings bridged by an amidic carbonyl a β‐lactam ring. Target compounds (7–11, 20–23, 28–31) were synthesized through two‐step routes characterized using FT‐IR, 1 H NMR, 13 C mass spectrometry. Anti‐proliferative activity against the breast cancer cell line MCF‐7...

Influenza represents a profoundly transmissible viral ailment primarily afflicting the respiratory system. Neuraminidase inhibitors constitute class of antiviral therapeutics employed in management influenza. These impede liberation neuraminidase protein, thereby impeding dissemination from infected cell to host cells. As such, has emerged as pivotal target for mitigating influenza and its associated complications. Here, we apply de novo hybridization approach based on breed-centric...

Introduction: This study aimed to identify marine-derived protease inhibitors with potential applications in immunogenicity-targeted therapies. Method: Starting a pharmacophore model based on the GRL-09510 complex (PDB ID: 5v4y), we isolated three critical features (RAA) that facilitated selection of 192 candidates from an initial pool 18,547 compounds. Results: Subsequent docking analyses, validated strong ROC value 0.74, revealed four high-affinity compounds: Echoside C (CMNPD22461),...

The objective of this study was to synthesize thiazoline-2-thione derivatives (1a, 2b, 3c and 4d) examine their anti-inflammatory properties as potential alternatives Aspirin (NSAID), which is known for its side effects, including liver damage. employed a multifaceted approach that integrated in vitro assays, molecular docking, ADMET predictions, dynamics simulations (300 ns each system) detailed DFT calculations. These four molecules were initially evaluated effectiveness inhibiting the...

AbstractThe current work describes a fragment linking methodology to generate new neuraminidase inhibitors. A total number of 28,977 fragments from Zinc 20 have been obtained and screened for receptor affinity. Using Schrödinger software, the highest-scoring 270 hits (with scores greater than −7.6) were subjected combining create 100 molecules. These novel compounds studied using XP docking evaluate molecular interaction modes their binding affinity receptor. The top ten molecules selected,...

The objective of this research was to create a 3D-QSAR CoMFA model for set twenty-five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and identify new potent inhibitor the treatment influenza. statistical parameters generated are excellent: Q2 = 0.708, R2 0.997. external validation results were (r2 0 0.922, K= 1.016, pred 0.674, r2 m= 0.778) indicating that constructed has good predictive power. Based on contour map model, we able propose six novel compounds...

This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such pharmacophoric modeling, virtual screening, silico ADMET prediction, and molecular dynamics simulations. A target-based pharmacophore model (ADDRR) was developed from MEY ligand main binding features. screen approximately 30,994 similar compounds, leading identification 3019 candidates. Among these,...

Series of 2-azetidinones have been designed as combretastatin A4 analogues with two substituted phenyl rings connected by a bridge composed amidic carbonyl and β-lactam ring. The target compounds (7 – 11, 20 23 21 31) synthesized characterized FT-IR, 1H NMR, 13C NMR mass spectrometry. anti-proliferative activity the was investigated studying their effect on viability breast cancer cell line MCF-7 normal WRL‑68. In terms IC50 values, 9 21, were found to be most potent values 34.27 28.86 µM...

, a plant with antiviral potential, has shown promise against various viral infections, yet its mechanisms of action are not fully understood. This study explores