QSAR Modeling of Compounds Derived from 1,2,3-Triazolopiperidine as DPP-4 Enzyme Inhibitors Using Semiempirical AM1

Autor:	Reni Silvia Nasution, Anjar Purba Asmara, Rosi Minarty
Rok vydání:	2020
Předmět:	chemistry.chemical_compound Quantitative structure–activity relationship chemistry Correlation coefficient Computational chemistry Chemical shift Substituent Value (computer science) Multiple linear regression analysis Statistical analysis
Zdroj:	JKPK (Jurnal Kimia dan Pendidikan Kimia). 5:70
ISSN:	2503-4154 2503-4146
DOI:	10.20961/jkpk.v5i1.28358
Popis:	This study aims to model the derived compounds of 1,2,3-triazolopiperidine using sem­iempirical method AM1 and determine the further derivation with the better IC50 values against DPP-4 enzyme theoretically. This research employed ChemDraw Pro 12 software for for 2D struc­tural drawing, Hyperchem 8.0 for 3D modelling, and MLR statistical analysis for modeling QSAR equations. The semiempirical method was likely to be the appropriate platform to apply because the correlation coefficient of H1 NMR chemical shift between theoretical and actual value is rela­tively close, 0.8891. The multilinear regression analysis produced 4 equation models where the best one is equation 4 as detailed below:” IC50 = 875,5116 + (-7400,27*qH35) + (-0,00133* Eat.is) + (-3230,72* qN23) + (3,30277* µ)” n = 25; r2 = 0,594; Adjusted r2= 0,486; PRESS = 1,2× 104. Finally, the theoretically promising substituent was -CN possessing IC50 value = 1.61 nM.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::377ed05da588f584ba26291edde8e00b https://doi.org/10.20961/jkpk.v5i1.28358 Zobrazit plný text záznamu