A facile, one-pot multicomponent protocol is reported for the synthesis of biologically active thiadiazolo[2,3-b] quinazolin-6(7H)-one derivatives from 2-amino-5-phenyl-1,3,4-thiadiazole, dimedone, and substituted aromatic aldehydes, catalyzed by magnetic WFe2O4/rGO NPs synthesized via a hydrothermal route. The catalyst, characterized by FT-IR, XRD, SEM, EDX, BET, VSM, TGA, XPS, Raman spectroscopy and zeta potential, afforded the target heterocycles in short reaction times and high yields at room temperature, with easy magnetic recovery and excellent reusability. Molecular docking of compounds V1–V6 revealed favorable computational binding affinities against DNA gyrase as a putative target, while DFT calculations on V1, V2, V5, and V7 (B3LYP/6-311++G(d,p)) provided optimized geometries, thermodynamic parameters, global reactivity descriptors, and HOMO–LUMO energy gaps. Together, these experimental and computational results establish WFe2O4/rGO NPs as an efficient, sustainable catalyst for green heterocyclic synthesis and highlight the preliminary antibacterial properties of the synthesized thiadiazolo quinazoline derivatives.
Varsharani S. More, Vaibhav B. Sankpal, Asha D. Patil et al.· RSC Advances· 0 citations
The global health crisis driven by Antimicrobial Resistance (AMR) necessitates a pivot toward novel therapeutic agents, yet the Asteraceae genus Verbesina remains significantly under-characterized. Despite comprising over 300 species, early assessments indicated that only approximately 10% had been biologically investigated. This review provides a critical synthesis of the pharmacological landscape of Verbesina, focusing on the structural duality of its major specialized metabolites, the Sesquiterpene Lactones (SLs). The review systematically analyzes reported in vitro data, emphasizing high-potency scaffolds such as 6β-cinnamoyloxy-3β,4α-dihydroxyeudesmane (MIC = 3.9 μg/mL) and Verbesindiol (IC50 = 4.0 ± 0.6 μM) against prostate cancer cells. A core focus is placed on the Selectivity Index (SI = IC50/MIC); to address the translational challenge of non-selective toxicity. Notably, an Arbusculin derivative demonstrates a superior SI of up to 88.2, significantly outperforming standard drugs like meglumine antimoniate (SI = 40.0). Furthermore, the review evaluates the molecular mechanisms of action, such as the role of the α-methylene-γ-lactone moiety in alkylating cellular targets, while distinguishing structure-specific effects like mitochondrial uncoupling and respiratory chain inhibition. By bridging ethnopharmacology with modern mechanistic and quantitative data, this review critically assesses the translational potential of Verbesina metabolites, exposes current methodological limitations in the literature, and highlights clear directions for bioassay-guided isolation and chemical optimization as next-generation anti-resistance scaffolds.
Karla Irazú Ventura-Hernández, T. Pawar, F. R. Ramos-Morales et al.· Frontiers in Pharmacology· 0 citations
These results demonstrate that symmetrical dual-site targeting, combined with dynamic thermodynamic locking, provides a resilient framework to overcome mutational resistance in AChE inhibitors.
Ghazala Muteeb, Shrikant S. Nilewar, Mohammad Aatif et al.· Pharmaceuticals· 0 citations
This comprehensive review examines the fundamental principles underlying molecular docking and molecular dynamics simulations, their diverse applications in pharmaceutical development, and the significant limitations that currently constrain their predictive accuracy and applicability.
Perli.Kranti Kumar, S. Nilewar· Indian Journal of Pharmaceut...· 0 citations
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