Detalles de la búsqueda
1.
Can Duvelisib and Eganelisib work for both cancer and COVID-19? Molecular-level insights from MD simulations and enhanced samplings.
Phys Chem Chem Phys
; 26(14): 10961-10973, 2024 Apr 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-38526354
2.
Insights into the binding mechanism of ascorbic acid and violaxanthin with violaxanthin de-epoxidase (VDE) and chlorophycean violaxanthin de-epoxidase (CVDE) enzymes.
Photosynth Res
; 156(3): 337-354, 2023 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-36847893
3.
Self-Assembly of Rhenium(I) Double-Stranded Helicate and Mesocate from Flexible Ditopic Benzimidazolyl/Naphthanoimidazolyl N-Donor and Rigid Bis-Chelating Hydroxyphenylbenzimidazolyl Nâ©OH-Donor Ligands: Synthesis, Characterization, and Photophysical and B-DNA Docking Studies.
Inorg Chem
; 62(29): 11554-11569, 2023 Jul 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37436081
4.
Design, synthesis, antimicrobial activity, DFT, and molecular docking studies of pyridine-pyrazole-based dihydro-1,3,4-oxadiazoles against various bacterial and fungal targets.
J Biochem Mol Toxicol
; 37(8): e23377, 2023 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-37098749
5.
Potential targets of severe acute respiratory syndrome coronavirus 2 of clinical drug fluvoxamine: Docking and molecular dynamics studies to elucidate viral action.
Cell Biochem Funct
; 41(1): 98-111, 2023 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-36478589
6.
Designing AbhiSCoVac - A single potential vaccine for all 'corona culprits': Immunoinformatics and immune simulation approaches.
J Mol Liq
; 351: 118633, 2022 Apr 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35125571
7.
ACE-2-Derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV-2.
J Proteome Res
; 20(2): 1296-1303, 2021 02 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33472369
8.
Critical assessment of interactions between ct-DNA and choline-based magnetic ionic liquids: evidences of compaction.
Chem Sci
; 15(15): 5507-5515, 2024 Apr 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-38638223
9.
Immune targeting of filarial glutaredoxin through a multi-epitope peptide-based vaccine: A reverse vaccinology approach.
Int Immunopharmacol
; 133: 112120, 2024 May 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-38657497
10.
Reverse vaccinology assisted design of a novel multi-epitope vaccine to target Wuchereria bancrofti cystatin: An immunoinformatics approach.
Int Immunopharmacol
; 115: 109639, 2023 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-36586276
11.
Cell Surface Fibroblast Activation Protein-2 (Fap2) of Fusobacterium nucleatum as a Vaccine Candidate for Therapeutic Intervention of Human Colorectal Cancer: An Immunoinformatics Approach.
Vaccines (Basel)
; 11(3)2023 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-36992108
12.
Identification and Investigation of a Cryptic Binding Pocket of the P37 Envelope Protein of Monkeypox Virus by Molecular Dynamics Simulations.
J Phys Chem Lett
; 14(13): 3230-3235, 2023 Apr 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-36972468
13.
Genotyping, in silico screening and molecular dynamics simulation of SNPs of MGMT and ERCC1 gene in lung cancer patients treated with platinum-based doublet chemotherapy.
J Biomol Struct Dyn
; : 1-20, 2023 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-37771161
14.
Hydroxyalkynyl uracil derivatives as NNRTIs against HIV-1: in silico predictions, synthesis, docking and molecular dynamics simulation studies.
J Biomol Struct Dyn
; 41(16): 8068-8080, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36229234
15.
Unmasking an Allosteric Binding Site of the Papain-like Protease in SARS-CoV-2: Molecular Dynamics Simulations of Corticosteroids.
J Phys Chem Lett
; 14(45): 10278-10284, 2023 Nov 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-37942913
16.
Exploring antiviral potency of N-1 substituted pyrimidines against HIV-1 and other DNA/RNA viruses: Design, synthesis, characterization, ADMET analysis, docking, molecular dynamics and biological activity.
Comput Biol Chem
; 106: 107910, 2023 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-37422940
17.
In silico evaluation of S-adenosyl-L-homocysteine analogs as inhibitors of nsp14-viral cap N7 methyltranferase and PLpro of SARS-CoV-2: synthesis, molecular docking, physicochemical data, ADMET and molecular dynamics simulations studies.
J Biomol Struct Dyn
; : 1-18, 2023 Dec 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-38147408
18.
Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin.
J Biomol Struct Dyn
; 40(5): 2217-2226, 2022 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-33111618
19.
Designing efficient multi-epitope peptide-based vaccine by targeting the antioxidant thioredoxin of bancroftian filarial parasite.
Infect Genet Evol
; 98: 105237, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-35131521
20.
Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery.
Comput Biol Med
; 142: 105183, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-34986429