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1.
Copper-Catalyzed Oxidative [3 + 2]-Annulation of Quinoxalin-2(1H)-one with Oxime Esters toward Functionalized Pyrazolo[1,5-a]quinoxalin-4(5H)-ones as Opioid Receptor Modulators.
J Org Chem
; 87(11): 7350-7364, 2022 06 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-35587158
2.
Instigating the In Vitro Anticancer Activity of New Pyridine-Thiazole-Based Co(III), Mn(II), and Ni(II) Complexes: Synthesis, Structure, DFT, Docking, and MD Simulation Studies.
J Chem Inf Model
; 62(6): 1437-1457, 2022 03 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35253430
3.
Molecular Dynamics Simulations of HDAC-ligand Complexes Towards the Design of New Anticancer Compounds.
Curr Top Med Chem
; 23(29): 2743-2764, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37779411
4.
Insights from molecular dynamics simulations of TRPV1 channel modulators in pain.
Drug Discov Today
; 28(12): 103798, 2023 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-37838068
5.
In silico exploration and in vitro validation of the filarial thioredoxin reductase inhibitory activity of Scytonemin and its derivatives.
J Biomol Struct Dyn
; : 1-13, 2023 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-37990568
6.
Conformational perturbation of SARS-CoV-2 spike protein using N-acetyl cysteine: an exploration of probable mechanism of action to combat COVID-19.
J Biomol Struct Dyn
; : 1-11, 2023 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-37477247
7.
C-Mannosyltransferase Is Essential for Malaria Transmission in Plasmodium berghei.
ACS Infect Dis
; 8(6): 1116-1123, 2022 06 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-35594144
8.
Non-bonding energy directed designing of HDAC2 inhibitors through molecular dynamics simulation.
J Biomol Struct Dyn
; 40(24): 13432-13455, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34662251
9.
Discovery of 2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one derivatives as possible antileishmanial agents.
RSC Med Chem
; 13(6): 746-760, 2022 Jun 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35814931
10.
Investigation of HDAC8-ligands' intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents.
J Biomol Struct Dyn
; 39(13): 4726-4751, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-32578494
11.
Molecular dynamics study of HDAC8-largazole analogues co-crystals for designing potential anticancer compounds.
J Biomol Struct Dyn
; 38(4): 1197-1213, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-30909817
12.
In silico study and validation of phosphotransacetylase (PTA) as a putative drug target for Staphylococcus aureus by homology-based modelling and virtual screening.
Appl Biochem Biotechnol
; 168(7): 1792-805, 2012 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-23054816
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