2026-10-19T01:36:23Zhttps://ebyu-rdlopen.rawdatalibrary.net/oai/request

oai:ebyu-rdlopen.rawdatalibrary.net:ebyu/179452026-10-18T20:56:15Zopenairedrivercom_ebyu_10000col_ebyu_10001

Confirmation by molecular docking of the pharmacophore defined as 4D-QSAR using the MCET method for the 2-hydroxydiarylamide derivativesTÜRKMENOĞLU, BURÇİNGüzel, YahyaKimyaTıbbiFor the 2-hydroxydiarylamide derivative series that inhibitsserine proteases by mediating various events related to the basicprocesses of tumor invasion and metastasis in cancer, thepharmacophore (Pha) responsible for the activity was estimatedby the Molecular Conformer Electron Topological (MCET)method. The atoms in the common core structure of themolecules and template are aligned so that the remainingoriented atoms superimposition with the maximum number.Pha; in the 4D-QSAR analysis, it is selected and used torepresent the molecule that can interact best by the receptoramong all conformers. The model proposed in the training setwas verified in the external test set and the electronicidentifying values of the Pha atoms in both sets wereconsidered. With Leave One Out-Cross Validation (LOO-CV)the model proposed according to 33 molecules in the trainingset (q2 = 0.998) was validated by using 8 molecules (r2 = 0.993)in the external test set. As a result of the MCET method, theproposed pharmacophore structure was confirmed usingmolecular docking2021Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/17945https://doi.org/10.32571/ijct.797275enInternational Journal of Chemistry and Technology (IJCT)info:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/17945