Multitarget Drugs is Popular
Multitarget drug strategies may be considered to be more beneficial than conventional drug therapies in certain therapeutic areas, such as anti-infective, nervous system, and antineoplastic agents. To help global clients design multi-target drugs reasonably, Creative Biolabs provides some computational approaches (virtual screening, molecular docking, and molecular dynamics) and technical support services.
Fig.1 Distribution of the new molecular entities (left); 21 multi-target drugs and 10 therapeutic combinations (Right). (Rona, 2018)
What Can We Do for Rational Design of Multitarget Drug?
The rational design of multi-target compounds is difficult. It may become easier with the help of the tools of modern drug discovery. The function of these tools is amazing because they have the power to cover millions of compounds or fragments and determine their potential association with a target.
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Computational Approach to Ligand Discovery
Novel in silico methods that combine ligand and structure-activity relationship methods provide the most comprehensive information about drug-target interaction and significantly increase the success rate of the rational drug design.
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Quantitative Structure-Activity Relationship (QSAR)
QSAR modeling is widely used for the development of the biological and physical properties of new compounds. It is a crucial initial step in lead optimization to correlate molecular structure with biological and pharmaceutical activities. This approach selects molecular descriptors that are representative of the molecular features responsible for the relevant molecular activity.
Fig.2 Schematic representation of the QSAR workflow. (Rona, 2018)
VS is a computational method with an essential role in drug discovery and an alternative to experimental high throughput screening. It is a reliable, inexpensive method for identifying leads by providing the screening of whole libraries of small molecules to get a practically achievable number of compounds with the structures of the highest probability of binding to a drug target.
Molecular docking is a computational technique that can be used to model the interaction between a small molecule and a target protein at the atomic level, subsequently providing the prediction of which conformation best fits the protein binding site and an estimate of the stability of the ligand-protein complexes.
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Computational Approaches to Druggability
The current central nervous system (CNS) drug discovery applies computational approaches to propose structural modifications of investigated compounds for better brain penetration and in vivo drug efficacy.
The rational design of multitarget drugs has recently been highlighted as an area of significant growth in medicinal chemistry and drug discovery. With a comprehensive drug development platform, Creative Biolabs help you design and evaluate more efficient multitarget drugs. If you have any questions, please contact us.
Reference
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Rona, R.; et al. A perspective on multi-target drug discovery and design for complex diseases. Clinical and Translational Medicine. 2018,7(1). Distributed under Open Access license CC BY 4.0, without modification.
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