Detalhe da pesquisa
1.
Designing a novel drug-drug conjugate as a prodrug for breast cancer therapy: in silico insights.
Mol Divers
; 2024 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38833125
2.
Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches.
Mol Divers
; 27(3): 1101-1121, 2023 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-35727438
3.
Characterization of the NiRAN domain from RNA-dependent RNA polymerase provides insights into a potential therapeutic target against SARS-CoV-2.
PLoS Comput Biol
; 17(9): e1009384, 2021 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34516563
4.
Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation.
J Comput Aided Mol Des
; 36(6): 459-482, 2022 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35652973
5.
Molecular dynamics simulation of Toxin-Antitoxin (TA) system in Acinetobacter baumannii to explore the novel mechanism for inhibition of cell wall biosynthesis: Zeta Toxin as an effective therapeutic target.
J Cell Biochem
; 122(12): 1832-1847, 2021 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34448250
6.
Insights into Exogenous Tryptophan-Mediated Allosteric Communication and Helical Transition of TRP Protein for Transcription Regulation.
J Chem Inf Model
; 60(1): 175-191, 2020 01 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31742398
7.
Targeting VEGFR2 protein by marine Streptomyces globosus VITLGK011-derived compound BECA: An in vitro and in silico analysis.
J Basic Microbiol
; 60(11-12): 983-993, 2020 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-33103250
8.
Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein-Inhibitor Complexes in Relevance to Developing Parkinson's Therapeutics.
Int J Mol Sci
; 21(20)2020 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33081086
9.
Design of novel PhMTNA inhibitors, targeting neurological disorder through homology modeling, molecular docking, and dynamics approaches.
J Recept Signal Transduct Res
; 39(1): 28-38, 2019 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-31241401
10.
Molecular dynamics and quantum chemistry-based approaches to identify isoform selective HDAC2 inhibitor - a novel target to prevent Alzheimer's disease.
J Recept Signal Transduct Res
; 38(3): 266-278, 2018 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-29932788
11.
Crystal structures of an archaeal thymidylate kinase from Sulfolobus tokodaii provide insights into the role of a conserved active site Arginine residue.
J Struct Biol
; 197(3): 236-249, 2017 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-27940092
12.
ß-lactam substituted polycyclic fused pyrrolidine/pyrrolizidine derivatives eradicate C. albicans in an ex vivo human dentinal tubule model by inhibiting sterol 14-α demethylase and cAMP pathway.
Biochim Biophys Acta
; 1860(4): 636-47, 2016 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-26723175
13.
Computational identification of potent inhibitors for Streptomycin 3â³-adenylyltransferase of Serratia marcescens.
Microb Pathog
; 103: 94-106, 2017 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-27993702
14.
Discovery of potent inhibitors targeting Vibrio harveyi LuxR through shape and e-pharmacophore based virtual screening and its biological evaluation.
Microb Pathog
; 103: 40-56, 2017 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-27939874
15.
Structural insights on identification of potential lead compounds targeting WbpP in Vibrio vulnificus through structure-based approaches.
J Recept Signal Transduct Res
; 36(5): 515-30, 2016 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-26795501
16.
Mechanical insights of oxythiamine compound as potent inhibitor for human transketolase-like protein 1 (TKTL1 protein).
J Recept Signal Transduct Res
; 36(3): 233-42, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-26481897
17.
Catalytic pathway, substrate binding and stability in SAICAR synthetase: A structure and molecular dynamics study.
J Struct Biol
; 191(1): 22-31, 2015 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-26072057
18.
Molecular mechanism of anti-cancer activity of phycocyanin in triple-negative breast cancer cells.
BMC Cancer
; 15: 768, 2015 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-26499490
19.
Unveiling the intricacies of allosteric regulation in aspartate kinase from the Wolbachia endosymbiont of Brugia Malayi: Mechanistic and therapeutic insights.
Int J Biol Macromol
; 267(Pt 1): 131326, 2024 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-38569988
20.
Structural and functional characterization of 6-phosphogluconate dehydrogenase in Plasmodium falciparum (3D7) and identification of its potent inhibitors.
J Biomol Struct Dyn
; 42(4): 2058-2074, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-37599457