Targeted Covalent Inhibitors for Drug Design

2016 ◽  
Vol 55 (43) ◽  
pp. 13408-13421 ◽  
Author(s):  
Thomas A. Baillie
Keyword(s):  
Drug Design ◽  
Covalent Inhibitors

Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis

2021 ◽  
Author(s):  
Volkan Fındık ◽  
Safiye Sağ Erdem ◽  
Manuel F. Ruiz-López
Keyword(s):  
Drug Design ◽  
Theoretical Study ◽  
Covalent Inhibition ◽  
Covalent Inhibitors ◽  
Ester Aminolysis ◽  
Special Relevance ◽  
Made In

Development of targeted covalent inhibitors in drug design has a broad and important interest and many efforts are currently being made in this direction. Targeted covalent inhibitors have special relevance...

scholarly journals AI-aided design of novel targeted covalent inhibitors against SARS-CoV-2

2020 ◽  
Author(s):  
Bowen Tang ◽  
Fengming He ◽  
Dongpeng Liu ◽  
Meijuan Fang ◽  
Zhen Wu ◽  
...  
Keyword(s):  
Drug Design ◽  
Antiviral Drug ◽  
Drug Repurposing ◽  
Lead Compounds ◽  
Main Protease ◽  
New Chemical Entities ◽  
Covalent Inhibitors ◽  
Key Enzyme ◽  
Approved Drugs ◽  
Aided Design

AbstractThe focused drug repurposing of known approved drugs (such as lopinavir/ritonavir) has been reported failed for curing SARS-CoV-2 infected patients. It is urgent to generate new chemical entities against this virus. As a key enzyme in the life-cycle of coronavirus, the 3C-like main protease (3CLpro or Mpro) is the most attractive for antiviral drug design. Based on a recently solved structure (PDB ID: 6LU7), we developed a novel advanced deep Q-learning network with the fragment-based drug design (ADQN-FBDD) for generating potential lead compounds targeting SARS-CoV-2 3CLpro. We obtained a series of derivatives from those lead compounds by our structure-based optimization policy (SBOP). All the 47 lead compounds directly from our AI-model and related derivatives based on SBOP are accessible in our molecular library at https://github.com/tbwxmu/2019-nCov. These compounds can be used as potential candidates for researchers in their development of drugs against SARS-CoV-2.

Docking paradigm: Drug Design

2020 ◽  
Vol 20 ◽  
Author(s):  
Vladimir B. Sulimov ◽  
Danil C. Kutov ◽  
Anna S. Taschilova ◽  
Ivan S. Ilin ◽  
Eugene E. Tyrtyshnikov ◽  
...  
Keyword(s):  
Drug Design ◽  
Direct Action ◽  
Short Review ◽  
Protein Docking ◽  
Original Result ◽  
Target Proteins ◽  
Main Protease ◽  
Different Types ◽  
Covalent Inhibitors ◽  
New Generation

: Docking is demanded in the rational computer aided structural based drug design. A review of docking methods and programs is presented. Different types of docking programs are described. They include docking of non-covalent small ligands, protein-protein docking, supercomputer docking, quantum docking, the new generation of the docking programs and the application of docking for covalent inhibitors discovery. Taking into account the threat of COVID-19 we present here a short review of docking applications to discovery of inhibitors of SARS-CoV and SARS-CoV-2 target proteins including our own original result of the search for inhibitors of SARS-CoV-2 main protease using docking and quantum chemical post-processing. The conclusion is made that docking is extremely demanded in the fighting against COVID-19 at the process of development of antivirus drugs of the direct action on SARS-CoV-2 target proteins.

Sign in / Sign up

Export Citation Format

Share Document