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1.
Antibacterial Activity of Quinoline-Based Derivatives against Methicillin-Resistant Staphylococcus aureus and Pseudomonas aeruginosa: Design, Synthesis, DFT and Molecular Dynamic Simulations.
Chem Biodivers
; 20(11): e202300804, 2023 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-37933986
2.
A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II.
Int J Mol Sci
; 23(19)2022 Oct 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-36233102
3.
Synthesis, spectral characterization, DFT calculations, pharmacological studies, CT-DNA binding and molecular docking of potential N, O-multidentate chelating ligand and its VO(II), Zn(II) and ZrO(II) chelates.
Bioorg Chem
; 114: 105106, 2021 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-34182310
4.
Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II.
Int J Mol Sci
; 21(4)2020 Feb 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-32070048
5.
DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras.
PLoS One
; 19(3): e0300035, 2024.
Artículo
en Inglés
| MEDLINE | ID: mdl-38457483
6.
Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies.
Pharmaceuticals (Basel)
; 16(7)2023 Jul 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-37513883
7.
Naturally Occurring Isorhamnetin Glycosides as Potential Agents Against Influenza Viruses: Antiviral and Molecular Docking Studies.
ACS Omega
; 8(50): 48499-48514, 2023 Dec 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-38144046
8.
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations.
J Mol Model
; 27(11): 325, 2021 Oct 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-34671847
9.
Novel Triazole Thiole ligand and some of its metal chelates: Synthesis, structure charactertization, thermal behavior in comparison withcomputational caculations andbiological activities.
Comput Biol Chem
; 78: 260-272, 2019 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-30597437
10.
A study on the electronic spectra of some 2-azidobenzothiazoles, TD-DFT treatment.
Spectrochim Acta A Mol Biomol Spectrosc
; 151: 916-25, 2015 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-26184477
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