In order to foster innovation and improve the effectiveness of drug discovery, there is a considerable interest in exploring unknown 'chemical space' to identify new bioactive compounds with novel and diverse scaffolds. Hence, fragment-based drug discovery (FBDD) was developed rapidly due to its advanced expansive search for 'chemical space', which can lead to a higher hit rate and ligand effic...

The analysis of protein-chemical reactions on a large scale is critical to understanding the complex interrelated mechanisms that govern biological life at the cellular level. Chemical proteomics is a new research area aimed at genome-wide screening of such chemical-protein interactions. Traditional approaches to such screening involve in vivo or in vitro experimentation, which while becoming f...

During these last 15 years, drug discovery strategies have essentially focused on identifying small molecules able to inhibit catalytic sites. However, other mechanisms could be targeted. Protein-protein interactions play crucial roles in a number of biological processes, and, as such, their disruption or stabilization is becoming an area of intense activity. Along the same line, inhibition of ...

One of the primary goals of protein design is to engineer proteins with improved stability. Protein stability is a key issue for chemical, biotechnology and pharmaceutical industries. The development of robust proteins/enzymes with the ability to withstand the potentially harsh conditions of industrial operations is of high importance. A number of strategies are currently being employed to achi...

Respiratory illness due to SARS-CoV-2 emerged in 2019 and has a significant morbidity mortality rate. The main protease (Mpro) is mainly responsible for viral replications, which acts as good drug target inhibit SARS-CoV-2-related diseases. Chemical compounds obtained from various herbal plants are showing potent antiviral activity against numerous Initial screening was performed with the phyto...

An important step to promote fragment-based drug design (FBDD) is to find high-quality fragment molecules. Therefore the design of the fragment library is the most crucial stage. In our fragment library, the main considerations are ligand efficiency (LE), diversity, and solubility with drug-like properties. We especially considered LE to raise hit probability in screening. We estimated LE of th...