Similar papers
Open access
Aug 2026
Structural, Spectroscopic, Quantum Chemical and Molecular Docking Studies on 2-Aminopyridinium Dihydrogen Phosphate: A Potential Multi-Target Bioactive Molecule
This work describes the growth of a proton-transfer single crystal, 2-aminopyridinium dihydrogen phosphate (2APDHP), using the slow solvent evaporation technique and confirmed that the crystal belongs to the monoclinic system.
G. Sivaraj, N. Jayamani, T. M. Viswanathan et al.
· Asian Journal of Chemistry · 0 citations
Open access
Sep 2026
Synthesis, Characterization, Molecular Docking and Study biological Activity of some New Heterocyclic Derivatives from a Sulfa Drug
A series of novel heterocyclic derivatives were synthesized starting from sulfadiazine via Schiff base intermediates, followed by cyclization to afford five-membered heterocyclic rings including imidazolidine, thiazolidine, and tetrazole derivatives. The synthesized compounds were obtained in good to excellent yields r...
Rusul Zamil Abdulhassan, N. Majeed
· Applied Chemistry for Engine... · 0 citations
Open access
Sep 2026
Synthesis, DFT Evaluation, and Docking-Based Assessment of Novel Substituted Pyridine Derivatives against Human Spermine Oxidase
This study combines structure-based molecular docking simulations and DFT calculations to investigate interactions between the crystal structure of human Spermine Oxidase (SMOX) and a series of three novel 2,4,6-substituted pyridine compounds as docking-prioritized SMOX-interacting candidates. The synthesis employed ta...
Omar Salih, Ahmed M. Sadoon
· Journal of the Turkish Chemi... · 0 citations
Open access
Aug 2026
Design, synthesis, characterization, molecular docking, MM-GBSA analysis, and molecular dynamics simulation of novel coumarin-hydrazone derivatives as potential carbonic anhydrase inhibitors
Tumor-associated carbonic anhydrases (CAs), particularly CA IX and CA XII, are relevant molecular targets because of their role in pH regulation within the tumor microenvironment. In this study, six coumarin-based hydrazide-hydrazone derivatives (AT1–AT6) were designed and synthesized from 6-aminocoumarin through chl...
Ayuub J. Mohammed, Noor H. Naser, Wathiq Al-hachami
· Pharmacia · 0 citations
Sep 2026
Synthesis, characterization and molecular docking studies of novel 6-Imino-2-Methyl-4-substituted- 6H -1,3-Thiazine-5-Carbonitrile derivatives as potential antibacterial agents
Favourable binding energies and significant intermolecular interactions highlight these thiazine derivatives as promising leads for further antibacterial development.
Suhas Y. Salunkhe, S. D. Patil, P. J. Menezes et al.
· Main group chemistry (Print) · 0 citations
Sep 2026
Synthesis and Computational Evaluation of Substituted Analogues of 4-Sulfonamide Phenylhydrazones as Potential Anticancer Agents: Molecular Docking, Physicochemical Properties, ADME-Tox, and DFT Analysis.
Promising compounds like SBB-2, SBB-3, SBB-5, SBB-6, and SBB-7 exhibit favourable physicochemical properties, high drug-likeness, solubility, and a non-toxic profile, making them strong candidates for further development of a promising drug.
D. Upadhyay, Drashti Thanki, C. Somaiya
· Current Organic Synthesis · 0 citations