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1.
Polyamidoamine Dendrimers for Enhanced Solubility of Small Molecules and Other Desirable Properties for Site Specific Delivery: Insights from Experimental and Computational Studies.
Molecules;
23(6)2018 Jun 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-29895742
2.
Synthesis of Polyamidoamine Dendrimer for Encapsulating Tetramethylscutellarein for Potential Bioactivity Enhancement.
Int J Mol Sci;
16(11): 26363-77, 2015 Nov 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-26556337
3.
Finding alternatives to 5-fluorouracil: application of ensemble-based virtual screening for drug repositioning against human thymidylate synthase.
J Biomol Struct Dyn;
41(11): 4873-4889, 2023 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35538714
4.
Neuroprotective potential of cinnamoyl derivatives against Parkinson's disease indicators in Drosophila melanogaster and in silico models.
Neurotoxicology;
94: 147-157, 2023 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36410467
5.
Archaic connectivity between the sulfated heparan sulfate and the herpesviruses - An evolutionary potential for cross-species interactions.
Comput Struct Biotechnol J;
21: 1030-1040, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36733705
6.
A nanoscale study of the structure and electrical response of Sepia eumelanin.
Nanoscale Adv;
5(19): 5295-5300, 2023 Sep 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-37767035
7.
Molecular dynamics simulation of bioactive compounds of Withania somnifera leaf extract as DNA gyrase inhibitor.
J Biomol Struct Dyn;
40(19): 9279-9286, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34018468
8.
Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19.
J Biomol Struct Dyn;
40(24): 13925-13935, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34751094
9.
Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water.
J Mol Graph Model;
116: 108243, 2022 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35777224
10.
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle.
J Mol Model;
27(5): 127, 2021 Apr 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-33851283
11.
Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface.
Biochem Biophys Rep;
27: 101024, 2021 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-34056140
12.
In silico study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts.
RSC Adv;
11(43): 26524-26533, 2021 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-35480004
13.
Cation-π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water.
RSC Adv;
11(52): 33136-33147, 2021 Oct 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-35493563
14.
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.
J Mol Model;
27(8): 221, 2021 Jul 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-34236507
15.
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms.
J Mol Graph Model;
105: 107871, 2021 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33684603
16.
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.
J Cheminform;
13(1): 64, 2021 Sep 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-34488889
17.
A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors.
J Mol Graph Model;
96: 107510, 2020 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-31877402
18.
Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-di-chloro-1-[(3,5-di-methyl-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline.
Acta Crystallogr E Crystallogr Commun;
76(Pt 8): 1251-1254, 2020 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32844008
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