Detalhe da pesquisa
1.
An insight into the inhibitory mechanism of phytochemicals and FDA-approved drugs on the ACE2-Spike complex of SARS-CoV-2 using computational methods.
Chem Zvesti
; 75(9): 4625-4648, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-33994655
2.
TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules.
J Comput Chem
; 40(7): 900-909, 2019 03 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30365168
3.
Acetylcholinesterase and Aß Aggregation Inhibition by Heterometallic Ruthenium(II)-Platinum(II) Polypyridyl Complexes.
Inorg Chem
; 57(13): 7524-7535, 2018 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29893118
4.
Auto-regulation of Slug mediates its activity during epithelial to mesenchymal transition.
Biochim Biophys Acta
; 1849(9): 1209-18, 2015 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-26170144
5.
Traversing the folding pathway of proteins using temperature-aided cascade molecular dynamics with conformation-dependent charges.
Eur Biophys J
; 45(5): 463-82, 2016 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-26872480
6.
Structural insights into the activation mechanism of phosphoinositide 3-kinase alpha.
Comput Biol Chem
; 108: 107994, 2024 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38043374
7.
MolToxPred: small molecule toxicity prediction using machine learning approach.
RSC Adv
; 14(6): 4201-4220, 2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38292268
8.
Studying early structural changes in SOS1 mediated KRAS activation mechanism.
Curr Res Struct Biol
; 7: 100115, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38188543
9.
Novel alkyl-substituted 4-methoxy benzaldehyde thiosemicarbazones: Multi-target directed ligands for the treatment of Alzheimer's disease.
Eur J Pharmacol
; 957: 176028, 2023 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37657740
10.
Understanding the binding affinities between SFRP1CRD, SFRP1Netrin, Wnt5B and frizzled receptors 2, 3 and 7 using MD simulations.
J Biomol Struct Dyn
; 40(15): 6831-6844, 2022 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33666148
11.
Structural insight into the binding interactions of NTPs and nucleotide analogues to RNA dependent RNA polymerase of SARS-CoV-2.
J Biomol Struct Dyn
; 40(16): 7230-7244, 2022 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33682633
12.
Molecular dynamics of hERG channel: insights into understanding the binding of small molecules for detuning cardiotoxicity.
J Biomol Struct Dyn
; 40(13): 5996-6012, 2022 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33494645
13.
Destabilization potential of beta sheet breaker peptides on Abeta fibril structure: an insight from molecular dynamics simulation study.
RSC Adv
; 11(38): 23557-23573, 2021 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-35479797
14.
Natural plant products as potential inhibitors of RNA dependent RNA polymerase of Severe Acute Respiratory Syndrome Coronavirus-2.
PLoS One
; 16(5): e0251801, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-33984041
15.
Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro).
J Biomol Struct Dyn
; 39(15): 5735-5755, 2021 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-32679006
16.
Remdesivir-bound and ligand-free simulations reveal the probable mechanism of inhibiting the RNA dependent RNA polymerase of severe acute respiratory syndrome coronavirus 2.
RSC Adv
; 10(45): 26792-26803, 2020 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35515752
17.
Detecting early stage structural changes in wild type, pathogenic and non-pathogenic prion variants using Markov state model.
RSC Adv
; 9(25): 14567-14579, 2019 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35519320
18.
Biochemical and Biophysical Characterisation of Higher Oligomeric Structure of Rat Nucleosome Assembly Protein 1.
Protein J
; 37(1): 58-69, 2018 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29209909
19.
Correction to: Histone isoform H2A1H promotes attainment of distinct physiological states by altering chromatin dynamics.
Epigenetics Chromatin
; 11(1): 67, 2018 11 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-30446005
20.
Histone isoform H2A1H promotes attainment of distinct physiological states by altering chromatin dynamics.
Epigenetics Chromatin
; 10(1): 48, 2017 10 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-29047414