Detalles de la búsqueda
1.
Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation.
Mol Divers
; 26(4): 2243-2256, 2022 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-34637068
2.
Interdomain linkers tailor the stability of immunoglobulin repeats in polyproteins.
Biochem Biophys Res Commun
; 550: 43-48, 2021 04 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-33684619
3.
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19.
Mol Divers
; 25(3): 1665-1677, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-32602074
4.
Using Chou's 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors.
Mol Divers
; 25(3): 1731-1744, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-33079314
5.
Evaluation of the inhibitory potential of Valproic acid against histone deacetylase of Leishmania donovani and computational studies of Valproic acid derivatives.
J Biomol Struct Dyn
; 41(12): 5447-5464, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-35706132
6.
In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19.
J Biomol Struct Dyn
; 41(2): 646-658, 2023 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34854365
7.
Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria through in silico approach.
J Biomol Struct Dyn
; 41(17): 8323-8333, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36214706
8.
Deep-learning based repurposing of FDA-approved drugs against Candida albicans dihydrofolate reductase and molecular dynamics study.
J Biomol Struct Dyn
; 40(18): 8420-8436, 2022 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-33879017
9.
Molecular basis for the repurposing of histamine H2-receptor antagonist to treat COVID-19.
J Biomol Struct Dyn
; 40(13): 5785-5802, 2022 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-33491579
10.
Repurposing of FDA approved drugs against Salmonella enteric serovar Typhi by targeting dihydrofolate reductase: an in silico study.
J Biomol Struct Dyn
; 40(8): 3731-3744, 2022 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33251976
11.
Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods.
J Biomol Struct Dyn
; 40(6): 2757-2768, 2022 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-33143552
12.
A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor.
J Biomol Struct Dyn
; 40(3): 1084-1100, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-32940134
13.
Identification of SARS-CoV-2 RNA dependent RNA polymerase inhibitors using pharmacophore modelling, molecular docking and molecular dynamics simulation approaches.
J Biomol Struct Dyn
; 40(24): 13366-13377, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34637693
14.
Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches.
J Biomol Struct Dyn
; 40(20): 9885-9896, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34151733
15.
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study.
J Mol Graph Model
; 109: 108028, 2021 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-34649146
16.
Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide deformylase.
J Biomol Struct Dyn
; 39(3): 823-840, 2021 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-31965918
17.
QSAR modeling and pharmacoinformatics of SARS coronavirus 3C-like protease inhibitors.
Comput Biol Med
; 134: 104483, 2021 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-34020129
18.
In silico identification of natural fungicide from Melia azedarach against isocitrate lyase of Fusarium graminearum.
J Biomol Struct Dyn
; 39(13): 4816-4834, 2021 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-32568603
19.
Molecular dynamics simulation for screening phytochemicals as α-amylase inhibitors from medicinal plants.
J Biomol Struct Dyn
; 39(17): 6524-6538, 2021 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-32748738
20.
Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.
J Biomol Struct Dyn
; 39(17): 6728-6746, 2021 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-32752947