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1.
VISH-Pred: an ensemble of fine-tuned ESM models for protein toxicity prediction.
Brief Bioinform
; 25(4)2024 May 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-38842509
2.
Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach.
Molecules
; 28(3)2023 Jan 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-36770716
3.
Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis of Potentilla nepalensis Hook Compounds as Potential Melanoma Inhibitors Based on Molecular Docking, MD Simulations, and ADMET.
Molecules
; 28(13)2023 Jun 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-37446769
4.
PharmRF: A machine-learning scoring function to identify the best protein-ligand complexes for structure-based pharmacophore screening with high enrichments.
J Comput Chem
; 43(12): 847-863, 2022 05 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35301752
5.
Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of Curcuma longa Leaves from the North-Western Himalayas by In Vitro and In Silico Analysis.
Molecules
; 27(22)2022 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-36431765
6.
Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro ) from Withania sp. by molecular docking and molecular dynamics simulation.
J Comput Chem
; 42(26): 1861-1872, 2021 10 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-34287986
7.
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation.
Mol Divers
; 25(1): 421-433, 2021 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-32996011
8.
Energetic contributions of amino acid residues and its cross-talk to delineate ligand-binding mechanism.
Proteins
; 88(9): 1207-1225, 2020 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32323374
9.
A multiparametric organ toxicity predictor for drug discovery.
Toxicol Mech Methods
; 30(3): 159-166, 2020 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-31618094
10.
Cardiotonic steroids as potential Na+/K+-ATPase inhibitors - a computational study.
J Recept Signal Transduct Res
; 39(3): 226-234, 2019 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-31509043
11.
Synergistic antibacterial activity of Phyllanthus emblica fruits and its phytocompounds with ampicillin: a computational and experimental study.
Naunyn Schmiedebergs Arch Pharmacol
; 397(2): 857-871, 2024 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-37522914
12.
AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.
J Infect Public Health
; 16(5): 799-807, 2023 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-36966703
13.
Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach.
J Biomol Struct Dyn
; 41(22): 12880-12907, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36690609
14.
Phytochemical analysis, biological activities of methanolic extracts and an isolated flavonoid from Tunisian Limoniastrum monopetalum (L.) Boiss: an in vitro and in silico investigations.
Sci Rep
; 13(1): 19144, 2023 11 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-37932358
15.
Excavating phytochemicals from plants possessing antiviral activities for identifying SARS-CoV hemagglutinin-esterase inhibitors by diligent computational workflow.
J Biomol Struct Dyn
; 41(6): 2382-2397, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-35098887
16.
Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach.
ACS Omega
; 8(44): 41523-41536, 2023 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37969992
17.
In silico and in vitro evaluation of newly synthesized pyrazolo-pyridine fused tetrazolo-pyrimidines derivatives as potential anticancer and antimicrobial agents.
J Biomol Struct Dyn
; : 1-24, 2023 Dec 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-38146736
18.
Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations.
J Biomol Struct Dyn
; 40(17): 7744-7761, 2022 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-33749528
19.
Computational investigation of natural compounds as potential main protease (Mpro) inhibitors for SARS-CoV-2 virus.
Comput Biol Med
; 151(Pt A): 106318, 2022 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-36423529
20.
Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics.
J Biomol Struct Dyn
; 40(8): 3789-3803, 2022 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33225862