3D-QSAR Analysis on Pyrrolopyridine Analogs as Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2) Inhibitors

Title: 3D-QSAR Analysis on Pyrrolopyridine Analogs as Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2) Inhibitors

Volume: 4 Issue: 8

Author(s): Zhaoqi Yang, Pinghua Sun and Weimin Chen

Affiliation:

Keywords: QSAR, CoMFA, MK-2 Inhibitor

Abstract: Mitogen-activated protein kinase-activated protein kinase 2 (MK-2) plays an important role in treatment of inflammatory disease such as rheumatoid arthritis. CoMFA was conducted on thirty-one analogs displaying variable inhibition of MK-2 to determine the structural requirements for potency in inhibiting MK-2. The resulting model exhibited good q2 and r2 values up to 0.549 and 0.973 for CoMFA, the standard error of estimation was 0.098. The contributions from the steric and electrostatic fields were 0.586 and 0.414 respectively. The 3D-QSAR model should be very useful for design of novel MK-2 inhibitors.

Cite this article as:

Yang Zhaoqi, Sun Pinghua and Chen Weimin, 3D-QSAR Analysis on Pyrrolopyridine Analogs as Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2) Inhibitors, Letters in Drug Design & Discovery 2007; 4 (8) . https://dx.doi.org/10.2174/157018007782794509