Speaker
Description
The development of new drugs with therapeutic applications is one of the most complex and difficult process in the modern pharmaceutical industry. Computer-aided or in silico design is being utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues. Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures.
Cerebral amyloid angiopathy (CAA) is a condition in which proteins called amyloid build up on the walls of the arteries in the brain. CAA causes bleeding into the brain causing stroke. So, the amyloid protein (1SAC) target of a disease name CAA and designed the drug against the protein with Serum soluble CD40 ligand (CD40-TRAF6 inhibitor). Molecular modelling of protein and ligand binding has been done with help of computer-aided drug design programs.