Detalhe da pesquisa
1.
Marine Toxins as Pharmaceutical Treasure Troves: A Focus on Saxitoxin Derivatives from a Computational Point of View.
Molecules
; 29(1)2024 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38202857
2.
Talarolide A and Talaropeptides A-D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT.
Molecules
; 28(18)2023 Sep 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37764483
3.
Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs.
Mar Drugs
; 20(2)2022 Jan 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35200627
4.
N-((1H-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations.
Molecules
; 27(4)2022 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35209226
5.
In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes.
Molecules
; 27(19)2022 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36235085
6.
Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies.
Molecules
; 27(23)2022 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36500380
7.
Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy.
Molecules
; 26(22)2021 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34833955
8.
Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation.
Molecules
; 26(9)2021 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34066433
9.
Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology.
Mar Drugs
; 18(9)2020 Sep 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962305
10.
Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs.
Molecules
; 25(16)2020 Aug 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32806573
11.
Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A-H.
Molecules
; 25(18)2020 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32932850
12.
Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base.
Molecules
; 25(24)2020 Dec 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33339433
13.
Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs.
Molecules
; 24(18)2019 Sep 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31514433
14.
CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides.
Molecules
; 24(15)2019 Jul 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31349587
15.
Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin.
Molecules
; 24(6)2019 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30901820
16.
Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells.
Molecules
; 24(21)2019 Oct 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-31671874
17.
Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides Aâ»H Peptides of Marine Origin Studied by Means of Conceptual DFT.
Mar Drugs
; 16(9)2018 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30154377
18.
Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT.
Molecules
; 23(3)2018 Mar 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29498665
19.
Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors.
Molecules
; 22(2)2017 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-28157169
20.
Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.
Molecules
; 22(3)2017 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-28335381