Abstract

COMPUTER AIDED DRUGS DESIGN WITH THE HELP OF VIRTUAL SCREENING

Sushil Kumar Yadav*, Manoj Kumar Yadav, Shashikant Maury, Piyush Yadav, Priyanshu Mishra

ABSTRACT

Virtual screening (or in silico screening) has been used in drug discovery program as a complementary tool to high throughput screening (HTS) to identify bioactive compounds. It is a preliminary tool of CADD that has gained considerable interest in the pharmaceutical research as a productive and cost-effective technology in search for novel molecules of medicinal interest. Docking is also used for virtual screening of new ligands on the basis of biological structures for identification of hits and generation of leads or optimization (potency/ property) of leads in drug discovery program. Hence, docking is approach of SBDD which plays an important role in rational designing of new drug molecules. VS protocols recently developed by us that aim to increase inhibitor selectivity. In the first protocol, we describe the discovery of micromolar inhibitors through SBVS designed to inhibit the mutant H1047R PI3Kα kinase. Second, we discuss a strategy for the identification of selective binders for the RXRα nuclear receptor. In this protocol, a set of target structures is constructed for ensemble docking based on binding site shape characterization and clustering, aiming to enhance the hit rate of selective inhibitors for the desired protein target through the SBVS process.

Keywords: Introduction, Virtual screeining in structure drugs design, Virtual screening drugs likeness, A Proposed Method to Increase the Probability of Virtual Screening Hits: Application on the RXR? Nuclear Receptor.