Detalhe da pesquisa
1.
Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation.
PLoS One;
18(11): e0294511, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37972144
2.
Structure-guided computational insecticide discovery targeting ß-N-acetyl-D-hexosaminidase of Ostrinia furnacalis.
J Biomol Struct Dyn;
: 1-14, 2023 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37814544
3.
Identification of selective inhibitors for phosphodiesterase 5A using e-pharmacophore modelling and large-scale virtual screening-based structure guided drug discovery approaches.
J Biomol Struct Dyn;
: 1-16, 2023 Aug 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37545162
4.
A recursive molecular docking coupled with energy-based pose-rescoring and MD simulations to identify hsGC ßH-NOX allosteric modulators for cardiovascular dysfunctions.
J Biomol Struct Dyn;
40(13): 6128-6150, 2022 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33522438
5.
E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseases.
J Biomol Struct Dyn;
39(7): 2302-2317, 2021 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-32299297
6.
Virtual Screening of FDA-Approved Drugs against LasR of Pseudomonas aeruginosa for Antibiofilm Potential.
Molecules;
25(16)2020 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32824118
7.
Exploring the structural basis of conformational heterogeneity and autoinhibition of human cGMP-specific protein kinase Iα through computational modelling and molecular dynamics simulations.
Comput Struct Biotechnol J;
18: 1625-1638, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-32670503
8.
Probing the Structural Dynamics of the Catalytic Domain of Human Soluble Guanylate Cyclase.
Sci Rep;
10(1): 9488, 2020 06 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32528025
9.
Oligosaccharyltransferase PglB of Campylobacter jejuni is a glycoprotein.
World J Microbiol Biotechnol;
36(1): 9, 2019 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-31858269
10.
Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction.
J Biol Chem;
294(32): 11980-11991, 2019 08 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31160323
11.
Cryo-EM density map fitting driven in-silico structure of human soluble guanylate cyclase (hsGC) reveals functional aspects of inter-domain cross talk upon NO binding.
J Mol Graph Model;
90: 109-119, 2019 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31055154
12.
The Molecular Organization of Human cGMP Specific Phosphodiesterase 6 (PDE6): Structural Implications of Somatic Mutations in Cancer and Retinitis Pigmentosa.
Comput Struct Biotechnol J;
17: 378-389, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-30962868
13.
Dynamic Characterization of the Human Heme Nitric Oxide/Oxygen (HNOX) Domain under the Influence of Diatomic Gaseous Ligands.
Int J Mol Sci;
20(3)2019 Feb 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30736292
14.
Computational screening of medicinal plant phytochemicals to discover potent pan-serotype inhibitors against dengue virus.
Sci Rep;
9(1): 1433, 2019 02 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30723263
15.
A computational structural analysis of functional attributes of hypodermin A and B proteins: A way forward for vaccine development.
Pak J Pharm Sci;
31(6): 2443-2451, 2018 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-30473516
16.
Comparative Studies of the Dynamics Effects of BAY60-2770 and BAY58-2667 Binding with Human and Bacterial H-NOX Domains.
Molecules;
23(9)2018 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-30149624
17.
Design, synthesis, characterization and computational docking studies of novel sulfonamide derivatives.
EXCLI J;
17: 169-180, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-29743855
18.
Structural Insights into the Forward and Reverse Enzymatic Reactions in Human Adenine Phosphoribosyltransferase.
Cell Chem Biol;
25(6): 666-676.e4, 2018 06 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29576532
19.
Structural and functional studies of BapC protein of Bordetella pertussis.
Microbiol Res;
174: 56-61, 2015 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-25946329
20.
Recent developments in sweat analysis and its applications.
Int J Anal Chem;
2015: 164974, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-25838824