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

2020 ◽  
Vol 5 (1) ◽  
pp. 70
Author(s):  
Anjar Purba Asmara ◽  
Reni Silvia Nasution ◽  
Rosi Minarty
Keyword(s):  
Regression Analysis ◽  
Statistical Analysis ◽  
Chemical Shift ◽  
Correlation Coefficient ◽  
Enzyme Inhibitors ◽  
Semiempirical Method ◽  
3D Modelling ◽  
Multilinear Regression ◽  
Qsar Modeling ◽  
Multilinear Regression Analysis

<p>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 IC<sub>50</sub> 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 H<sup>1 </sup>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:” IC<sub>50</sub>   = 875,5116 + (-7400,27*qH35) + (-0,00133* Eat.is) + (-3230,72* qN23) + (3,30277* µ)” n = 25; r<sup>2</sup> = 0,594; <em>Adjusted r<sup>2</sup></em>= 0,486; PRESS = 1,2× 10<sup>4</sup><sup>. </sup>Finally, the theoretically promising substituent was -CN possessing IC<sub>50</sub> value = 1.61 nM. </p>

QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications

1999 ◽  
Vol 64 (10) ◽  
pp. 1551-1571 ◽  
Author(s):  
Mati Karelson ◽  
Uko Maran ◽  
Yilin Wang ◽  
Alan R. Katritzky
Keyword(s):  
Regression Analysis ◽  
Statistical Analysis ◽  
Molecular Species ◽  
Species Interactions ◽  
Molecular Descriptor ◽  
Analysis Program ◽  
Multilinear Regression ◽  
Multilinear Regression Analysis ◽  
Qsar Models ◽  
Statistical Analysis Program

An overview on the development of QSPR/QSAR equations using various descriptor-mining techniques and multilinear regression analysis in the framework of the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program is given. The description of the methodologies applied in CODESSA is followed by the presentation of the QSAR and QSPR models derived for eighteen molecular activities and properties. The properties cover single molecular species, interactions between different molecular species, properties of surfactants, complex properties and properties of polymers. A review with 54 references.

scholarly journals Systemic Factors Are Involved in the Pathogenesis of Proteinuria-Induced Glomerulosclerosis in Adriamycin Nephrotic Rats

1999 ◽  
Vol 10 (11) ◽  
pp. 2359-2366
Author(s):  
ERIC DE BOER ◽  
GERJAN NAVIS ◽  
ANTON T. M. TIEBOSCH ◽  
PAUL E. DE JONG ◽  
DICK DE ZEEUW
Keyword(s):  
Regression Analysis ◽  
Renal Artery ◽  
Predictive Value ◽  
Renal Damage ◽  
Rat Strains ◽  
Multilinear Regression ◽  
Multilinear Regression Analysis ◽  
Systemic Factors ◽  
Specific Factors ◽  
Temporary Clipping

Abstract. This study aims to dissociate the respective roles of systemic nephrosis and of the intrarenal effects of proteinuria in the pathogenesis of focal segmental glomerulosclerosis (FGS) in adriamycin nephrosis. To this purpose, this study examined proteinuria and FGS in bilateral (BAP) and unilateral proteinuria (UAP) in two different rat strains. UAP was obtained by protecting one kidney from exposure to adriamycin by temporary clipping of one renal artery during adriamycin injection. At sacrifice (week 12), FGS was present in BAP and in exposed kidneys in UAP, but not in unexposed kidneys. FGS correlated significantly with proteinuria per kidney in BAP and UAP. Remarkably, for a given proteinuria per kidney, the sclerosis score was higher in BAP than in UAP, reflected by a higher ratio of FGS score per mg proteinuria per kidney (Wistar: 0.09 ± 0.01 in BAP versus 0.05 ± 0.01%/mg protein per d in UAP, P < 0.05; Lewis: 0.12 ± 0.01 in BAP versus 0.07 ± 0.01%/mg protein per d in UAP, P < 0.05), indicating that the local damaging effects of proteinuria are modified by other factors. Cholesterol correlated with total proteinuria in BAP and UAP. FGS score was positively correlated with cholesterol. The latter correlation was similar in BAP and UAP, indicating that cholesterol was a more uniform predictor for FGS than proteinuria per kidney. This was independent of strain-specific factors. On multilinear regression analysis, cholesterol turned out to be the most consistent predictor of FGS in proteinuric kidneys, with a stronger predictive value than proteinuria per kidney. It is concluded that although systemic sequelae of nephrosis do not induce renal damage in nonproteinuric kidneys, they modify the severity of proteinuria-induced FGS in proteinuric kidneys.

scholarly journals Transiency of postoperative cervical kyphosis seen after surgical correction of sagittal malalignment in adult spinal deformity patients

PLoS ONE ◽  
2021 ◽  
Vol 16 (7) ◽  
pp. e0254381
Author(s):  
Ki Young Lee ◽  
Jung-Hee Lee ◽  
Sang Kyu Im ◽  
Hae Sung Lim ◽  
Gil Han
Keyword(s):  
Regression Analysis ◽  
Spinal Deformity ◽  
Adult Spinal Deformity ◽  
Deformity Correction ◽  
Sagittal Imbalance ◽  
Cervical Lordosis ◽  
Multilinear Regression ◽  
Factors Affecting ◽  
Multilinear Regression Analysis

Objective In this study, we evaluated factors affecting changes in cervical lordosis after deformity correction and during follow-up period in adult spinal deformity (ASD) patients with severe sagittal imbalance. Methods Seventy-nine patients, with an average age of 71.6 years, who underwent long-segment fixation from T10 to S1 with sacropelvic fixation were included. We performed a comparative analysis of the radiographic parameters after surgery (Post) and at the last follow-up (Last). We calculated the Pearson’s correlation coefficient and performed multilinear regression analysis to predict independent parameters for Post and Last cervical lordosis (CL), T1 slope (T1S), and thoracic kyphosis (TK). Results Hyperlordotic changes of -23.3° in CL before surgery was reduced to -7° after surgery, and Last CL had increased to -15.3°. T1S was reduced from 27° before surgery to 14.4° after surgery and had increased to 18.8° at the last follow-up. Through multilinear regression analysis, we found that Post CL and T1S were more significantly affected by the amount of LL correction (p = .045 and .049). The effect of Last T1S was significantly associated with the Last CL; the effect of Last TK, with the Last T1S; and the effect of Post PI-LL, with the Last TK (p < .05). Conclusion The postoperative kyphotic change in CL in ASD patients with preoperative cervical hyperlordosis is not permanent and is affected by drastic LL correction and SVA restoration. To achieve spinopelvic harmony proportional to the difference in LL relative to PI, TK becomes modified over time to increase T1S and CL, in an effort to achieve optimal spine curvature.

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