Main Field(s) of Research, Abstract

We developed country’s first computer aided drug design and discovery laboratory at BCSIR premises. The main research interest in the MMDDL is small molecule drug design, discovery and development through integrated computational-experimental studies. The research facilities we have in three categories i) Insillico, ii) In-vittro, iii) In-vivo. The small-molecule inhibitors have a strong potential as anticancer drugs. During the last two years we are working on experimental evidence based database development of Bangladeshi medicinal plant derived molecules for future nature inspired rational drug design and discovery. Apart from this, based on structure and ligand based approach we are working on structure based small molecule inhibitor design for kinases, bromodomains etc for cancer drug development. Our approach is based on three main pillars
(I) Molecular dynamic simulations are used to identify alternative conformations and/or allosteric pockets of cancer-related protein targets for high-throughput docking;
(II) For the most promising inhibitors we will characterized them with biochemical and biophysical profiling of protein-ligand interactions to support drug discovery programs. We are trying to established assays that deliver data as IC50, Kd, kon, koff, residence time, ΔH, ΔS, N and Tm at MMDDL.
iii) Finally we planned to focus on characterize the potency of the most promising compounds in tumor cell lines and in mice model.


Main Fields of Research, Keywords

Computer-aided drug design, tyrosine kinase inhibitors, bromodomain inhibitors, experimental evidence based natural product database development for rational drug discovery.


Education and training

We welcome Trainee, Intern, MS thesis students interested in designing small molecules as potential anticancer drugs using a multidisciplinary approach which starts from a very efficient and reliable in silico screening.