Detalhe da pesquisa
1.
Catalyzing a Cure: Discovery and development of LRRK2 inhibitors for the treatment of Parkinson's disease.
Bioorg Chem
; 143: 106972, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-37995640
2.
Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer's disease.
Mol Divers
; 2024 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38573427
3.
N-glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study.
Proteins
; 91(2): 147-160, 2023 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-36029032
4.
Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.
Mol Divers
; 2023 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37022608
5.
Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors.
Mol Divers
; 2023 Feb 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36745307
6.
Synthesis, Biological Evaluation and in Silico Study of N-(2- and 3-Pyridinyl)benzamide Derivatives as Quorum Sensing Inhibitors against Pseudomonas aeruginosa.
Chem Biodivers
; 20(3): e202201191, 2023 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-36811279
7.
Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer's disease.
J Biomol Struct Dyn
; 42(1): 509-527, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-37114423
8.
Iodine-PEG as a unique combination for the metal-free synthesis of flavonoids through iodonium-triiodide ion-pair complexation.
RSC Adv
; 14(9): 6225-6233, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38375003
9.
Molecular characterization of glutor-GLUT interaction and prediction of glutor's drug-likeness: implications for its utility as an antineoplastic agent.
J Biomol Struct Dyn
; 41(20): 11262-11273, 2023 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36571488
10.
Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors.
ACS Chem Neurosci
; 14(4): 749-765, 2023 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36749117
11.
Screening of potential inhibitors against structural proteins from Monkeypox and related viruses of Poxviridae family via docking and molecular dynamics simulation.
J Biomol Struct Dyn
; : 1-16, 2023 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-37776002
12.
Identification of potential inhibitors of brain-specific CYP46A1 from phytoconstituents in Indian traditional medicinal plants.
J Proteins Proteom
; 13(4): 227-245, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36404953
13.
Deep learning tools for advancing drug discovery and development.
3 Biotech
; 12(5): 110, 2022 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-35433167