3D‐QSAR, molecular docking, and ONIOM studies on the structure–activity relationships and action mechanism of nitrogen‐containing bisphosphonates

• Published in: Chemical biology & drug design Vol. 91; no. 3; pp. 735 - 746
• Main Authors: Liu, Qing‐Zhu, Wang, Shan‐Shan, Li, Xi, Zhao, Xue‐Yu, Li, Ke, Lv, Gao‐Chao, Qiu, Ling, Lin, Jian‐Guo
• Format: Journal Article
• Language: English
• Published: England 01.03.2018
• Subjects: Diphosphonates - chemistry; Enzyme Inhibitors - chemistry; farnesyl pyrophosphate synthase; Geranyltranstransferase - antagonists & inhibitors; Geranyltranstransferase - chemistry; Humans; Hydrogen Bonding; molecular docking; Molecular Docking Simulation; nitrogen‐containing bisphosphonates; ONIOM; Structure-Activity Relationship; three‐dimensional quantitative structure–activity relationship; nitrogen-containing bisphosphonates; farnesyl pyrophosphate synthase; three-dimensional quantitative structure-activity relationship; molecular docking; ONIOM

Nitrogen‐containing bisphosphonates (N‐BPs) have been used widely to treat various bone diseases by inhibiting the key enzyme farnesyl pyrophosphate synthase (FPPS) in the mevalonate pathway. Understanding the structure–activity relationships and the action mechanisms of these bisphosphonates is ins...