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Full-Text Articles in Physical Sciences and Mathematics
Ligand Binding Constants Of The Cucurbit[7]Uril Predicted With Molecular Docking: A Theoretical Study, Balázs Roósz, Tamás Körtvélyesi, Béla Viskolcz
Ligand Binding Constants Of The Cucurbit[7]Uril Predicted With Molecular Docking: A Theoretical Study, Balázs Roósz, Tamás Körtvélyesi, Béla Viskolcz
Turkish Journal of Chemistry
A binding stability order predicting, molecular docking based fast technique was developed for host--guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the $\pm $0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules. The guest molecules were docked into the cavity of CB7. The binding free energy maps were correlated by Contact, Grid-Based, Hawkins GB/SA, and AMBER docking scores obtained from UCSF …
Schiff Base Of Isoniazid And Ketoprofen: Synthesis, X-Ray Crystallographic, Spectroscopic, Antioxidant, And Computational Studies, Naima Rehman, Muhammad Khalid, Moazzam Hussain Bhatti, Uzma Yunus, Ataualpa Albert Carmo Braga, Faiz Ahmed, Syed Muddassir Ali Mashhadi, Muhammad Nawaz Tahir
Schiff Base Of Isoniazid And Ketoprofen: Synthesis, X-Ray Crystallographic, Spectroscopic, Antioxidant, And Computational Studies, Naima Rehman, Muhammad Khalid, Moazzam Hussain Bhatti, Uzma Yunus, Ataualpa Albert Carmo Braga, Faiz Ahmed, Syed Muddassir Ali Mashhadi, Muhammad Nawaz Tahir
Turkish Journal of Chemistry
Ketoprofen and isoniazid together are a potential combination of a nonsteroidal antiinflammatory drug and an antitubercular medicine to treat tuberculosis and associated symptoms like fever and fatigue. The Schiff base of isoniazid with ketoprofen is synthesized in this research. Infrared spectroscopy (IR) and X-ray diffraction (XRD) analysis of the crystal packing proved the formation of the Schiff base and the existence of N-H$\cdot \cdot \cdot $O hydrogen bonds between the hydrogen-bonded dimer of the Schiff base. The complete geometrical optimization of the monomer and hydrogen-bonded dimer of the Schiff base is performed utilizing M06-2X/6-31G(d,p) level theory and compared with the …
Synthesis, Molecular Docking, And Pharmacological Evaluation Of Halobenzodithiophene Derivatives Against Alpha-Glucosidase, Urease, And Free Radical Production, Ghulam Abbas, Zahid Hassan, Ahmed Al-Harrasi, Syed Aun Muhammad, Ahood Juma Al-Quraini1, Zahra Khamis Al-Maani1, Ahmed Mohammed Al-Adawai
Synthesis, Molecular Docking, And Pharmacological Evaluation Of Halobenzodithiophene Derivatives Against Alpha-Glucosidase, Urease, And Free Radical Production, Ghulam Abbas, Zahid Hassan, Ahmed Al-Harrasi, Syed Aun Muhammad, Ahood Juma Al-Quraini1, Zahra Khamis Al-Maani1, Ahmed Mohammed Al-Adawai
Turkish Journal of Chemistry
Benzodithiophenes are heterocyclic compounds that have various medicinal and industrial applications. In the present study, halobenzodithiophene, the simplest benzofused thiophene, and its derivatives were synthesized and evaluated against alpha-glucosidase, urease, and free radical production. In the alpha-glucosidase inhibition assay, compound 2,2-bisbenzothiophne (1) exhibited potent activity with IC$_{50}$ = 135 $\pm $ 0.51 $\mu $M, while its derivative 2,7-bis(butoxycarbonyl)-3,6-dichlorobenzo[1,2-$b$;6,5-$b$']dithiophene (2) exhibited promising inhibition with IC$_{50}$ = 263 $\pm $ 0.32 $\mu $M. In the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical-scavenging assay, compound 2 exhibited promising activity with IC$_{50}$ = 33 $\pm $ 0.42 $\mu $M, while compound 1 showed moderate inhibition in the urease …