An eco-friendly method for the synthesis of 1,2,4-triazole-Schiff base derivatives in aqueous medium and DFT calculations

Synthesis, Theoretical Calculations, X-Ray, HS and Energy Framework Analysis, Molecular Docking of Amino Pyrazole Containing Azo Dye and its inhibition activity of Covid-19 main protease

Herein, two molecular probes of 4-aminoantipyrine-linked bis-1,2,3-triazoles have been studied for metal ion sensing applications. The crystal structure of one of the probes named as 4,4′-((4,4′-(((1,5-dimethyl- 3- oxo- 2- phenyl- 2,3- dihydro- 1H- pyrazol- 4-yl) azanediyl) bis(methylene))bis(1H-1,2,3-triazole-4,1-diyl))bis(methylene))dibenzonitrile (3b) crystalizes in Monoclinic crystal system in P 1 21/n 1 space group. Both probes responded more strongly and selectively to Cu(II) than other tested metal ions (K+, Na+, Mg2+, Ba2+, Ca2+, Cr3+, Mn2+, Co2+, Zn2+, Cd2+, Ni2+, Hg2+, and Pb2+). Job's plot suggested a 1:1 stoichiometric ratio of ligand and metal ion. Both probes showed an association constant of 2.48 × 103 M–1 and 3.73 × 103 M–1 through Benesi-Hildebrand (B-H) plot. The geometries of both probes and their complexes were optimized by DFT using B3LYP/6–311 G(d,p) and B3LYP/LanL2DZ basis sets, and properties were supported by Mulliken atomic charge and Molecular electrostatic potential. Molecular docking on both probes and their complexes with Type-II topoisomerases(PDB ID: 4G0V) protein was conducted to foretastes anticancer activity. 

4-Aminoantipyrine Linked Bis-1,2,3-Triazole Based Probes for Cu(II) Sensing

An Eco-Friendly Method for the Synthesis of 1,2,4-Triazole-Schiff Base Derivatives in Aqueous Medium and Dft Calculations

The present work involves the synthesis of thiadiazole-triazine derivative 7-[2-(4-bromophenyl)ethenyl]-3-tert-butyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (TCA3) and spectroscopic characterization is done using NMR and X-ray diffraction techniques. The single crystal X-ray diffraction study unravels the 3D structure of the compound TCA3. The compound crystallizes in the monoclinic crystal system with the space group P21/c. The crystal structure analysis revealed that various C-H...O, C-H...N, and C-H...Br interactions are responsible for crystal packing. Furthermore, Hirshfeld surface analysis has been performed to visualize and analyze the intermolecular interactions observed in the crystal structure. Energy framework analysis was used to explore the molecular architecture in the crystal, and to calculate the molecular interaction energies of the compound TCA3. DFT calculations have also been carried out to explore the various physicochemical properties of the compound like HOMO-LUMO energy gap of the molecule, reactive sites present in the molecule using MEP analysis. The energy gap of the molecule is found to be 4.592 eV. Also, to know the strength and nature of intramolecular interaction energy using RDG analysis. Finally, the potential inhibitory activity of the titled compounds and their drug-likeness are demonstrated by ADME-T calculations. Further, The structure-activity relationships established through molecular docking studies showed that the compound TCA3 strongly binds to the receptors Mpro (-8.2 Kcal/mol) which confirm its inhibition activity against COVID-19. 

A new Thiadiazole-triazine derivative: structural investigation, DFT studies, ADME-T analysis and SARS-CoV-2 activity by docking simulation

https://doi.org/10.1016/j.molstruc.2022.132865

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2

Alzheimer's disease (AD) is a complex neurodegenerative disorder affecting the central nervous system. Current drugs for AD have limited effectiveness and often come with side effects. Consequently, there is a pressing need to develop new, safe, and more effective treatments for Alzheimer's disease. In this work, two novel benzil-hydrazone compounds, abbreviated 2-ClMHB and 2-ClBHB, were synthesized for the first time by refluxing the benzil with 2-Chloro phenyl hydrazine and they have been tested for their in vitro anti-cholinesterase activities and in silico acetyl and butyryl enzymes inhibition. The resulting products were characterized using UV-Vis and IR spectroscopy, while the single-crystal X-ray diffraction investigation was successful in establishing the structures of these compounds. DFT calculations have been successfully made to correlate the experimental data. According to biological studies, the synthesized hydrazones significantly inhibited both butyrylcholinesterase (2-ClMHB: 20.95 ± 1.29 µM and 2-ClBHB: 31.21 ± 1.50 µM) and acetylcholinesterase (2-ClMHB: 21.80 ± 1.10 µM and 2-ClBHB: 10.38 ± 1.27 µM). Moreover, molecular docking was also employed to locate the molecule with the optimum interaction and stability as well as to explain the experimental findings. The compound's dynamic nature, binding interaction, and protein-ligand stability were investigated using molecular dynamics (MD) simulations. Analyzing parameters such as RMSD and RMSF indicated that the compound remained stable throughout the 100 ns MD simulation. Finally, the drugs displayed high oral bioavailability, as per projected ADME and pharmacokinetic parameters.Communicated by Ramaswamy H. Sarma.

Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro/in silico evaluation.

Isovanillin azine, a symmetrical azine easily synthesized by reaction of 3-hydroxy-4-methoxybenzaldehyde (isovanillin) with hydrazine hydrate, was identified as a potential inhibitor of the Human T-cell Leukemia Virus type 1 (HTLV-1) protease (2B7F). The compound was characterized using FT-IR, UV-VIS, 1H NMR, and 13C NMR spectroscopic techniques, as well as by single-crystal X-ray diffraction at 100 K. Additionally, calculations were conducted on the FMOs, particularly the HOMO-LUMO, to determine the forbidden energy gap and assess the compound's properties. To properly and accurately evaluate the effectiveness of our product as an anticancer drug, we investigated its interactions with 2B7F through molecular docking experiment and MD simulation. The results indicate that isovanillin azine has the potential to effectively inhibit 2B7F, laying the groundwork for the development of targeted treatments for HTLV-1-related disorders. 

Anticancer Potential of Isovanillin-Based Symmetrical Azine: Synthesis, Structure, Molecular Modeling, In Silico Leukemia Inhibition and MD Simulation.

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Papers

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2

Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro/in silico evaluation.

Anticancer Potential of Isovanillin-Based Symmetrical Azine: Synthesis, Structure, Molecular Modeling, In Silico Leukemia Inhibition and MD Simulation.