Search results

Search:
in the keywords: Docking

Sort By:

Limit search:

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

100%

Crisan L., Pacureanu L., Avram S., Bora A., Kurunczi L.

Open Chemistry

2013

vol. 11

issue 10

1644-1656

Partial Least Squares Discriminant Analysis (PLS-DA) is employed to obtain novel combinations of energetic terms present in classical scoring functions, which exceed and compensates the “traditional” consensus scheme. These novel scoring functions were involved to rank the database of indirubin inhibitors of glycogen synthase kinase-3β and cyclin dependent kinase-2 decoys from Directory of Useful Decoys. The ability of docking-scoring algorithm to prioritize the actives is assessed by means of several metrics. The best classification function includes donor component of Chemgauss2, steric contribution from Chemgauss3 and rotatable bond term of ScreenScore and provide significant improvement of enrichment factor at 5% of database. [...]

QSAR study of the DPPH· radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking

100%

Razo-Hernández R., Pineda-Urbina K., Velazco-Medel M., Villanueva-García M., Sumaya-Martínez M., Martínez-Martínez F., Gómez-Sandoval Z.

issue 10

1067-1080

A Quantitative Structure-Activity Relationship (QSAR) of coumarins by genetic algorithms employing physicochemical, topological, lipophilic and electronic descriptors was performed. We have used experimental antioxidant activities of specific coumarin derivatives against the DPPH· radical molecule. Molecular descriptors such as Randic Path/Walk, hydrophilic factor and chemical hardness were selected to propose a mathematical model. We obtained a linear correlation with R2 = 96.65 and Q LOO2 = 93.14 values. The evaluation of the predictive ability of the model was performed by applying the Q ASYM2, $\hat r^2 $ and Δr m2 methods. Fukui functions were calculated here for coumarin derivatives in order to delve into the mechanics by which they work as primary antioxidants. We also investigated xanthine oxidase inhibition with these coumarins by molecular docking. Our results show that hydrophobic, electrostatic and hydrogen bond interactions are crucial in the inhibition of xanthine oxidase by coumarins.

Refine search results

2 Open Chemistry

1 2014

1 2013

1 Avram S.

1 Bora A.

1 Crisan L.

1 Gómez-Sandoval Z.

1 Kurunczi L.

1 Martínez-Martínez F.

1 Pacureanu L.

1 Pineda-Urbina K.

1 Razo-Hernández R.

1 Sumaya-Martínez M.

1 Velazco-Medel M.

1 Villanueva-García M.

Search results

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

QSAR study of the DPPH· radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking