Detalles de la búsqueda
1.
Computational studies to identify the common type-I and type-II inhibitors against the CDK8 enzyme.
J Cell Biochem
; 123(3): 628-643, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-34989009
2.
Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow.
Mol Divers
; 26(6): 3337-3356, 2022 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-35147860
3.
New simple molecular fluorescent probes for rapid and highly selective sensing of hydrazine by aggregate-induced emission.
Analyst
; 145(13): 4615-4626, 2020 Jul 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-32451517
4.
Identification of natural compound inhibitors against PfDXR: A hybrid structure-based molecular modeling approach and molecular dynamics simulation studies.
J Cell Biochem
; 120(9): 14531-14543, 2019 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-30994966
5.
In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach.
Mol Divers
; 23(2): 453-470, 2019 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-30315397
6.
Identification of PfENR inhibitors: A hybrid structure-based approach in conjunction with molecular dynamics simulations.
J Cell Biochem
; 119(10): 8490-8500, 2018 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-30105881
7.
Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study.
Biochem Biophys Res Commun
; 491(4): 1105-1111, 2017 09 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-28789944
8.
A theoretical study on anion sensing mechanism of multi-phosphonium triarylboranes: intramolecular charge transfer and configurational changes.
Phys Chem Chem Phys
; 19(22): 14811-14820, 2017 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-28548172
9.
Selective Complexation of Cyanide and Fluoride Ions with Ammonium Boranes: A Theoretical Study on Sensing Mechanism Involving Intramolecular Charge Transfer and Configurational Changes.
J Phys Chem A
; 121(19): 3757-3767, 2017 May 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-28443335
10.
Synthesis, biological evaluation and molecular docking study of some novel indole and pyridine based 1,3,4-oxadiazole derivatives as potential antitubercular agents.
Bioorg Med Chem Lett
; 26(7): 1776-83, 2016 Apr 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-26920799
11.
Biophysical characterization and molecular docking studies of imidazolium based polyelectrolytes-DNA complexes: role of hydrophobicity.
Biomacromolecules
; 16(3): 894-903, 2015 Mar 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-25671794
12.
Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations.
Comput Biol Med
; 161: 107055, 2023 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37244149
13.
Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach.
J Biomol Struct Dyn
; : 1-14, 2023 Oct 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-37817503
14.
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies.
J Biomol Struct Dyn
; 41(5): 2002-2015, 2023 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-35043754
15.
Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents.
Heliyon
; 9(2): e13226, 2023 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-36785822
16.
Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach.
Sci Rep
; 13(1): 18090, 2023 10 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-37872243
17.
Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations.
J Biomol Struct Dyn
; 40(1): 31-43, 2022 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32794426
18.
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran.
J Mol Graph Model
; 110: 108049, 2022 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-34673352
19.
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches.
J Biomol Struct Dyn
; 40(7): 3296-3311, 2022 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-33183178
20.
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations.
Struct Chem
; : 1-18, 2022 Nov 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-36467259