S. M. Gomha

Computer-aided development of novel thiazolidinone–thiazole derivatives: multidimensional structure–activity relationships revealed by quantum chemical analysis, molecular docking and biological investigation

Computer-aided molecular engineering of novel imidazolone–chalcone conjugates as antidiabetic agent: synthesis, molecular docking, DFT study, enzyme kinetics and ADME profiling

Recent Advances in the Synthesis of Quinazoline Derivatives

Quinazoline is a privileged nitrogen-containing heterocyclic scaffold of considerable importance in medicinal and pharmaceutical chemistry. This review critically summarizes representative synthetic approaches to quinazoline derivatives, covering foundational reports through studies published up to 2025. The litera...

Water-Driven Multicomponent Reactions: A Sustainable Platform for Heterocycle Synthesis

Quinazoline-tethered thiazolo[3,2-a]pyrimidines and their cyclic chalcone derivatives as HIV-1 reverse transcriptase inhibitors: green synthesis, molecular docking, and in silico studies

Nitrogen-fused heterocycles have attracted considerable research interest in pharmaceutical, medicinal, organometallic, and materials chemistry. In this work, two new series of quinazoline-linked thiazolo[3,2-a]pyrimidines and their cyclic chalcone derivatives were synthesized using choline hydroxide as an environmenta...

Indium Phosphide Quantum Dots for Near‐Infrared Luminescence‐Based Bioimaging and Theranostics: From Photophysical Design to Clinical Translation

Indium phosphide (InP) quantum dots (QDs) have emerged as promising cadmium‐free luminescent nanomaterials for near‐infrared (NIR) bioimaging and theranostic applications owing to their tunable optical properties, photostability, and improved biocompatibility. This review highlights recent advances in the photophysical...

Unraveling Dynamic Disorder in Metal Halide Perovskite Quantum Dots: Atomistic Insights Into Structure–Carrier Coupling From Ab Initio and Nonadiabatic Simulations

Metal–halide perovskite quantum dots (PQDs) have emerged as highly dynamic nanoscale semiconductors whose optoelectronic properties are governed by a complex interplay of lattice fluctuations, electronic excitation processes, and surface‐mediated interactions. This review provides a comprehensive atomistic perspectiv...

Synthesis, spectroscopic and DFT investigation of a dual-fluorophore methylene blue-naphthalimide probe for selective Cu2+ ions sensing and HeLa cell imaging.

Cu2+ ions are essential trace elements in biological systems. Any imbalance in their level leads to serious neurodegenerative diseases like Wilson's disease, Parkinson's disease, and Alzheimer's disease. In addition, Cu2+ ion pollution from the environment can cause further health problems. Therefore, developing sensit...

Discovery of 4-aminochalcone-based dual α-glucosidase and aldose reductase inhibitors: in vitro, in vivo, and in silico studies

Diabetes mellitus is a chronic metabolic disorder associated with persistent hyperglycemia and the development of numerous secondary complications. In the present study, a series of 4-aminochalcone derivatives (1N–10N) were synthesized and evaluated as potential dual inhibitors of α-glucosidase and aldose reductase usi...

Synthesis, Cytotoxic Evaluation, Molecular Docking, and In Silico ADME Studies of Novel Quinazolinone-Based Aldazine Derivatives Using Chitosan Sulfonic Acid as a Recyclable Catalyst

A series of novel quinazolinone-based aldazine and ketazine derivatives (4a–l and 6) was synthesized through the condensation of hydrazine intermediate 2 with substituted aldehydes and isatin using chitosan sulfonic acid (CS–SO3H) as a recyclable heterogeneous catalyst. The reactions were performed under conventional r...

Quinazolinone–diarylpyrazole hybrids as dual EGFR/COX-2 inhibitors: antiproliferative, mechanistic, and in silico studies

7f is identified as a promising lead displaying concurrent EGFR and COX-2 inhibitory activity together with pronounced antiproliferative effects, consistent with its experimentally observed dual inhibitory activity.

Design, synthesis, and computational assessment of bis‑oxadiazole ligands targeting α-amylase and α-glucosidase: DFT, docking, and ADME studies.

The combined experimental and computational results demonstrate significant structure-activity relationships within the bis-oxadiazole scaffold, identifying compound 10 as a promising lead candidate for further optimization as a dual enzyme inhibitor for diabetes management.