Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385982956> ?p ?o ?g. }
Showing items 1 to 75 of
75
with 100 items per page.
- W4385982956 abstract "Background: N-benzoyl-N'-naphthylthiourea (BNTU) is a thiourea-derived compound that is predicted to have anti-breast cancer activity. However, their physicochemical properties, ADMET, and receptor-specific targets for their anti-breast cancer activity have not been reported. Objective: This study aimed to predict the physicochemical properties, ADMET, and anti-breast cancer activity of BNTU and its derivatives by in silico approach. Methods: The physicochemical and ADMET properties were predicted using the pkCSM online program and ProTox-II online tool. While the anti-breast cancer activity was predicted using the molecular docking method through the Molegro Virtual Docker (MVD) program on the HER-2 receptor. The parameter observed in the molecular docking method was the bond energy value or rerank score (RS). Compounds with small RS values were predicted to have a great activity. Results: Most BNTU derivatives had lower RS values than BNTU, especially 4TBBNTU, and 4CFBNTU, although their RS values were still higher than lapatinib and TAK-285. As for the reference ligand hydroxyurea, the RS value of BNTU and its derivatives was much lower. The physicochemical and pharmacokinetic properties (ADMET) of lapatinib and TAK-285 were not better than that of BNTU and its derivatives. Conclusion: Five compounds that deserve to be synthesized and tested for anti-breast cancer activity in vitro and in vivo are 4TBBNTU, 3CFBNTU, 4CFBNTU, 4OCBNTU, and the lead compound" @default.
- W4385982956 created "2023-08-19" @default.
- W4385982956 creator A5016392065 @default.
- W4385982956 creator A5046275429 @default.
- W4385982956 creator A5062578848 @default.
- W4385982956 date "2023-08-17" @default.
- W4385982956 modified "2023-09-26" @default.
- W4385982956 title "Physicochemical, ADMET Properties, and Molecular Docking Studies of N-Benzoyl-N’-Naphtylthiourea Derivatives for Anti-Breast Cancer Activity" @default.
- W4385982956 doi "https://doi.org/10.2174/1570180820666230817101819" @default.
- W4385982956 hasPublicationYear "2023" @default.
- W4385982956 type Work @default.
- W4385982956 citedByCount "0" @default.
- W4385982956 crossrefType "journal-article" @default.
- W4385982956 hasAuthorship W4385982956A5016392065 @default.
- W4385982956 hasAuthorship W4385982956A5046275429 @default.
- W4385982956 hasAuthorship W4385982956A5062578848 @default.
- W4385982956 hasConcept C104317684 @default.
- W4385982956 hasConcept C121608353 @default.
- W4385982956 hasConcept C126322002 @default.
- W4385982956 hasConcept C150903083 @default.
- W4385982956 hasConcept C159110408 @default.
- W4385982956 hasConcept C178790620 @default.
- W4385982956 hasConcept C185592680 @default.
- W4385982956 hasConcept C202751555 @default.
- W4385982956 hasConcept C207001950 @default.
- W4385982956 hasConcept C21951064 @default.
- W4385982956 hasConcept C2775905019 @default.
- W4385982956 hasConcept C2777329042 @default.
- W4385982956 hasConcept C2779786085 @default.
- W4385982956 hasConcept C2780538656 @default.
- W4385982956 hasConcept C41685203 @default.
- W4385982956 hasConcept C530470458 @default.
- W4385982956 hasConcept C55493867 @default.
- W4385982956 hasConcept C71240020 @default.
- W4385982956 hasConcept C71924100 @default.
- W4385982956 hasConcept C86803240 @default.
- W4385982956 hasConcept C98274493 @default.
- W4385982956 hasConceptScore W4385982956C104317684 @default.
- W4385982956 hasConceptScore W4385982956C121608353 @default.
- W4385982956 hasConceptScore W4385982956C126322002 @default.
- W4385982956 hasConceptScore W4385982956C150903083 @default.
- W4385982956 hasConceptScore W4385982956C159110408 @default.
- W4385982956 hasConceptScore W4385982956C178790620 @default.
- W4385982956 hasConceptScore W4385982956C185592680 @default.
- W4385982956 hasConceptScore W4385982956C202751555 @default.
- W4385982956 hasConceptScore W4385982956C207001950 @default.
- W4385982956 hasConceptScore W4385982956C21951064 @default.
- W4385982956 hasConceptScore W4385982956C2775905019 @default.
- W4385982956 hasConceptScore W4385982956C2777329042 @default.
- W4385982956 hasConceptScore W4385982956C2779786085 @default.
- W4385982956 hasConceptScore W4385982956C2780538656 @default.
- W4385982956 hasConceptScore W4385982956C41685203 @default.
- W4385982956 hasConceptScore W4385982956C530470458 @default.
- W4385982956 hasConceptScore W4385982956C55493867 @default.
- W4385982956 hasConceptScore W4385982956C71240020 @default.
- W4385982956 hasConceptScore W4385982956C71924100 @default.
- W4385982956 hasConceptScore W4385982956C86803240 @default.
- W4385982956 hasConceptScore W4385982956C98274493 @default.
- W4385982956 hasLocation W43859829561 @default.
- W4385982956 hasOpenAccess W4385982956 @default.
- W4385982956 hasPrimaryLocation W43859829561 @default.
- W4385982956 hasRelatedWork W1983855168 @default.
- W4385982956 hasRelatedWork W2038445037 @default.
- W4385982956 hasRelatedWork W2078187317 @default.
- W4385982956 hasRelatedWork W2086768837 @default.
- W4385982956 hasRelatedWork W2599017508 @default.
- W4385982956 hasRelatedWork W2875713025 @default.
- W4385982956 hasRelatedWork W2888365768 @default.
- W4385982956 hasRelatedWork W2896776947 @default.
- W4385982956 hasRelatedWork W4308679052 @default.
- W4385982956 hasRelatedWork W4386292075 @default.
- W4385982956 hasVolume "20" @default.
- W4385982956 isParatext "false" @default.
- W4385982956 isRetracted "false" @default.
- W4385982956 workType "article" @default.