Detalles de la búsqueda
1.
Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis.
Heliyon
; 10(1): e23115, 2024 Jan 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38173516
2.
In-silico molecular modelling studies of some camphor imine based compounds as anti-influenza A (H1N1) pdm09 virus agents.
J Biomol Struct Dyn
; 42(4): 2013-2033, 2024.
Artículo
en Inglés
| MEDLINE | ID: mdl-37166274
3.
Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies.
In Silico Pharmacol
; 12(1): 29, 2024.
Artículo
en Inglés
| MEDLINE | ID: mdl-38617707
4.
Vanadocene-functionalized mesoporous silica nanoparticles: platforms for the development of theranostic materials against breast cancer.
Biomed Mater
; 19(3)2024 Mar 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-38387062
5.
Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium.
J Antibiot (Tokyo)
; 76(4): 211-224, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-36755130
6.
Computational design, molecular properties, ADME, and toxicological analysis of substituted 2,6-diarylidene cyclohexanone analogs as potent pyridoxal kinase inhibitors.
In Silico Pharmacol
; 11(1): 6, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36968686
7.
Molecular docking-based virtual screening, drug-likeness, and pharmacokinetic profiling of some anti-Salmonella typhimurium cephalosporin derivatives.
J Taibah Univ Med Sci
; 18(6): 1417-1431, 2023 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-38162870
8.
Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling.
J Egypt Natl Canc Inst
; 35(1): 24, 2023 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-37544974
9.
Pharmacokinetic profiling of quinazoline-4(3H)-one analogs as EGFR inhibitors: 3D-QSAR modeling, molecular docking studies and the design of therapeutic agents.
J Taibah Univ Med Sci
; 18(5): 1018-1029, 2023 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-36959916
10.
Retraction notice to "In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions" [Heliyon 8, 2022 Article e10101].
Heliyon
; 9(8): e18877, 2023 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-37701398
11.
Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase.
J Biomol Struct Dyn
; 41(23): 13829-13843, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37158006
12.
Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors.
J Biomol Struct Dyn
; : 1-20, 2023 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37964590
13.
Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease.
Front Mol Biosci
; 10: 1254230, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-37771457
14.
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis.
J Biomol Struct Dyn
; : 1-24, 2023 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-37937770
15.
Theoretical modeling and design of some pyrazolopyrimidine derivatives as Wolbachia inhibitors, targeting lymphatic filariasis and onchocerciasis.
In Silico Pharmacol
; 10(1): 8, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35539006
16.
QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.
J Genet Eng Biotechnol
; 20: 88, 2022 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-35730025
17.
Molecular docking-based virtual screening, molecular dynamic simulation, and 3-D QSAR modeling of some pyrazolopyrimidine analogs as potent anti-filarial agents.
In Silico Pharmacol
; 10(1): 21, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-36387058
18.
Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target.
Egypt J Med Hum Genet
; 23(1): 119, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-37521844
19.
Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions.
Beni Suef Univ J Basic Appl Sci
; 11(1): 104, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-36000144
20.
In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions.
Heliyon
; 8(8): e10101, 2022 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-36016519