Computer-guided design of novel nitrogen-based heterocyclic sphingosine-1-phosphate (S1P) activators as osteoanabolic agents.

ABSTRACT: Osteoanabolic agents, or drugs that promote bone formation, have gained considerable attention for osteoporosis management due to their curative and preventive potentials. Sphingosine-1-phosphate receptor 2 (S1PR2) is an attractive drug target, in which its activation leads to osteogenesis-promoting effect. Nitrogen-containing heterocyclic scaffolds (i.e., quinoxaline and indole) are promising pharmacophores possessing diverse bioactivities and were reported as S1PR2 activators. Quantitative structure-activity relationship (QSAR) modeling is a computational approach well-known as a fundamental tool for facilitating successful drug development. This study demonstrates the discovery of new S1PR2 activators using computational-driven rational design. Herein, an original dataset of nitrogen-co

SUBMITTER: Tangporncharoen R 

PROVIDER: S-EPMC11579520 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature