From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspases Inhibitors.

From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspases Inhibitors. Comb Chem High Throughput Screen. 2019 Sep 27;: Authors: Oduro RK, Issahakua AR, Soremekun OS, Agoni C, Olotu FA, Soliman MES Abstract The pathophysiological roles of caspases have made them attractive targets in the treatment and amelioration of neurologic diseases. In normal conditions, the expression of caspases is regulated in the brain, while at the onset of neurodegeneration, such as in Alzheimer's disease, they are typically overexpressed. Up to date, several therapeutic efforts that include the use of small endogenous binders have been put forward to curtail dysfunctionalities that drives aberrant death in neuronal cells. Caspases are highly homologous, both in structure and in sequence, which leaves us with the question: is it possible to specifically and individually target caspases, while multiple therapeutic attempts to achieve selective targeting have failed! Based on antecedent events, the use of computer-aided drug design (CADD) methods have significantly contributed towards the design of small molecule inhibitors, especially with selective target ability and reduced off-target therapeutic effects. Interestingly, we found out that there still exist an enormous room for the integration of structure/ligand-based drug design techniques towards the development of highly specific reversible and irre...
Source: Combinatorial Chemistry and High Throughput Screening - Category: Chemistry Authors: Tags: Comb Chem High Throughput Screen Source Type: research