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1.
Enhancing Multifunctionality: Optimal Properties of Iron-Oxide-Reinforced Polyvinylidene Difluoride Unveiled Through Full Atom Molecular Dynamics Simulations.
Langmuir
; 40(15): 8067-8073, 2024 Apr 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-38557046
2.
Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability.
J Chem Inf Model
; 64(10): 4112-4120, 2024 May 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-38703106
3.
Computer Simulation of the Interaction between SARS-CoV-2 Spike Protein and the Surface of Coinage Metals.
Langmuir
; 38(48): 14673-14685, 2022 12 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-36418228
4.
Molecular Dynamics Simulations of Adsorption of SARS-CoV-2 Spike Protein on Polystyrene Surface.
J Chem Inf Model
; 62(16): 3814-3824, 2022 08 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-35926227
5.
In vitro biological and in silico molecular docking and ADME studies of a substituted triazine-coordinated cadmium(II) ion: efficient cytotoxicity, apoptosis, genotoxicity, and nuclease-like activity plus binding affinity towards apoptosis-related proteins.
Biometals
; 35(3): 549-572, 2022 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-35366135
6.
DNA and HSA interaction of Vanadium (IV), Copper (II), and Zinc (II) complexes derived from an asymmetric bidentate Schiff-base ligand: multi spectroscopic, viscosity measurements, molecular docking, and ONIOM studies.
J Biol Inorg Chem
; 23(2): 181-192, 2018 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-29119261
7.
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening.
J Mol Graph Model
; 108: 108010, 2021 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-34425419
8.
Bioluminescent Nanoluciferase-Furimamide Complex: A Theoretical Study on Different Protonation States.
J Phys Chem B
; 124(13): 2539-2548, 2020 04 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-32154721
9.
Tris-chelated complexes of nickel(II) with bipyridine derivatives: DNA binding and cleavage, BSA binding, molecular docking, and cytotoxicity.
J Biomol Struct Dyn
; 37(15): 3887-3904, 2019 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-30309295
10.
Differential roles of 3-Hydroxyflavone and 7-Hydroxyflavone against nicotine-induced oxidative stress in rat renal proximal tubule cells.
PLoS One
; 12(6): e0179777, 2017.
Artículo
en Inglés
| MEDLINE | ID: mdl-28640852
11.
Self-recognition of the racemic ligand in the formation of homochiral dinuclear V(V) complex: In vitro anticancer activity, DNA and HSA interaction.
Eur J Med Chem
; 135: 230-240, 2017 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28456032
12.
Synthesis, characterization and biological application of four novel metal-Schiff base complexes derived from allylamine and their interactions with human serum albumin: Experimental, molecular docking and ONIOM computational study.
J Photochem Photobiol B
; 162: 448-462, 2016 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-27450299
13.
Antioxidant activity and ACE-inhibitory of Class II hydrophobin from wild strain Trichoderma reesei.
Int J Biol Macromol
; 91: 174-9, 2016 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-27211298
14.
Synthesis, characterization and separation of chiral and achiral diastereomers of Schiff base Pd(II) complex: A comparative study of their DNA- and HSA-binding.
J Photochem Photobiol B
; 163: 246-60, 2016 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-27599112
15.
A combined computational/experimental study on HSA binding of two water-soluble Schiff base ligands derived from pyridine derivative and ethylendiamine.
J Biomol Struct Dyn
; 37(3): 641-648, 2019 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-29393001
16.
Spectroscopic and molecular docking studies on the interaction of Pd(II) & Co(II) Schiff base complexes with ß-lactoglobulin as a carrier protein.
J Biomol Struct Dyn
; 36(12): 3130-3136, 2018 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-28922971
17.
Structural stability of ß-lactoglobulin in the presence of cetylpyridinum bromide: spectroscopic and molecular docking studies.
J Biomol Struct Dyn
; 36(3): 753-760, 2018 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-28278757
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