Applications of Multi-Target Computer-Aided Methodologies in Molecular Design of CNS Drugs

Title:Applications of Multi-Target Computer-Aided Methodologies in Molecular Design of CNS Drugs

Volume: 25 Issue: 39

Author(s): Oleg A. Raevsky, Azat Mukhametov, Veniamin Y. Grigorev, Alexey Ustyugov, Shwu-Chen Tsay, Reuben Jih-Ru Hwu, Nagendra Sastry Yarla, Vadim V. Tarasov, Gjumrakch Aliev*Sergey O. Bachurin*

Affiliation:

• Department of Biomedical and Biological Chemistry, Institute of Physiologically Active Compounds, Russian Academy of Science, 142432, Chernogolovka, Moscow region,Russian Federation

• Department of Biomedical and Biological Chemistry, Institute of Physiologically Active Compounds, Russian Academy of Science, 142432, Chernogolovka, Moscow region,Russian Federation

Keywords: Multi-target, MTDL, Alzheimer's disease, molecular modelling, QSAR, cheminformatics, bioinformatics.

Abstract: The discovery of drugs for diseases of the central nervous system (CNS) faces high attrition rates in clinical trials. Neural diseases are extremely complex in nature and typically associated with multiple drug targets. A conception of multi-target directed ligands (MTDL), widely applied to the discovery of cancer pharmaceuticals, may be a perspective solution for CNS diseases. Special bioinformatics approaches have been developed which can assist the medicinal chemists in identification and structural optimization of MTDL. In this review, we analyze the current status of the development of multitarget approaches in quantitative structure-activity relationships (mt-QSAR) for CNS drug discovery; and describes applications of multi-target approaches in molecular modelling (which can be called mt-MM), as well as perspectives for multi-target approaches in bioinformatics in relation to Alzheimer’s disease.

Cite this article as:

Raevsky A. Oleg , Mukhametov Azat , Grigorev Y. Veniamin , Ustyugov Alexey , Tsay Shwu-Chen , Jih-Ru Hwu Reuben , Yarla Sastry Nagendra , Tarasov V. Vadim , Aliev Gjumrakch *, Bachurin O. Sergey *, Applications of Multi-Target Computer-Aided Methodologies in Molecular Design of CNS Drugs, Current Medicinal Chemistry 2018; 25(39) . https://dx.doi.org/10.2174/0929867324666170920154111