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

Synthesis and in silico evaluation of novel hybrid 1,4-benzothiazine-1,1-dioxide-bis(1,2,3-triazole) derivatives as potential SRC kinase inhibitors via 1,3-dipolar cycloaddition.

Herein, we report the synthesis of new 1,4-benzothiazine-1,1-dioxide derivatives bearing bis(1,2,3-triazole) moieties via click chemistry in good to high yields and fully characterized by 1H NMR, 13C NMR and HRMS. The compounds were evaluated using a combined in silico approach, including physicochemical, pharmacokinet...

Conventional and microwave-assisted synthesis of pyridine-linked 1,3,4-oxadiazole derivatives as promising antimicrobial agents: Structure-activity relationship and computational investigations using molecular docking, molecular dynamics simulation, MM-GBSA and DFT.

A novel series of pyridine-linked 2,2,5-trisubstituted 1,3,4-oxadiazole derivatives 4(a-o) was synthesized through conventional and microwave-assisted approaches using N-acylhydrazone intermediates derived from isoniazid and substituted acetophenones. Microwave irradiation significantly reduced reaction time while affo...

Design and synthesis of novel 4-substituted 1,4-dihydropyridine (DHP) derivatives, molecular docking and anti-oxidant activity

Abstract A new series of 1,4-dihydropyridine derivatives bearing a benzoic acid at the N-position were prepared by Hantzsch syntheses with piperidine as the catalyst, enamine of dimedone and 2-benzylidenemalononitrile as starting materials. Various substituted substrates were successfully used, affording the N-substitu...

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.

Synthesis, Biological Properties, and Docking Study of 5-Substituted 6-Methyl-2-[(E)-2-(aryl)ethenyl]pyrimidin-4(3H)-ones

Design, synthesis, structural diversity, ADMET profiling and DFT calculations of 1,2,4-oxadiazole-1,3-oxazole hybrids

To obtain new bioactive nitrogen-containing heterocycles, hybrid molecules incorporating two heterocyclic rings as potential dual binding sites for biomolecules were synthesized in this study. The resulting compounds combine 1,2,4-oxadiazole and 1,3-oxazole fragments within a single molecular framework. The starting ma...