Formulation of a Drug by Computer Aided Drug Design

There is a significant change in the paradigms of drug research. New technologies like Computer Aided drug design (CADD),Cheminformatics and high-throughput screening are the technologies which increase our chances to find new lead structures, with less effort than by dedicated synthesis and conventional screening. The interaction between the lead compound and Protein target can be predicted by Computational methods. These Conventional methods help in refining and modifying the drug candidates also they assist in building hypotheses about desirable chemical properties when designing the drug and moreover.

How does Computer Aided drug design work?

Target Identification

·         Genetics

·         Molecular Biology

·         Bioinformatics

Structure Determination

·         X-ray Crystallography

·         NMR Spectroscopy

Biological Assay

·         Molecular Modelling

·         Computer Graphics

Synthetic Chemistry

·         Peptidomimetics

·         Combinational Chemistry

Clinical Trials

Cost of the lead compound design and research is reduced to 50% in case of computer-aided drug design (CADD). Designing a drug is the process of finding or creating a molecule which has a specific activity on a biological organism. Pharmaceutical research produces a new bio active molecule by the scientifically advanced methods in past two decades.  Advancements in computational techniques and hardware solutions have enabled in silico methods to speed up lead optimization and identification.

CADD methods are heavily influenced by bioinformatics applications, tools, and databases. As such, there is a considerable relationship between bioinformatics and in CADD research. On the support side of the hub, Information Technology, Information Management, software applications, databases and computational resources all provide the infrastructure for bioinformatics. Molecular biology, genomics, proteomics, other emerging areas like metabolomics and highly dependent on Bioinformatic methods. CADD methods and bioinformatics tools offer significant benefits for drug discovery programs like Cost Savings, Time-to-Market, Insight.

Success stories of Computer Aided drug design are:

·         K+ ion Channel Blocker- Structural based discovery

·         Ca2+ antagonist / T-Channel Blocker-Chemical descriptor-based discovery

·     Glyceraldehyde-phosphate DH inhibitor (anti-trypanosomatid drugs)- Combinatorial docking

·         Thrombin inhibitor- docking, de-novo design

·         aldose reductase inhibitor- data base searching

·     Non-nucleoside inhibitor or HIV-1 reverse Transcriptase-Structure and ligand-based design

Advantages of Computational Aided drug design are:

·         Time Saving

·         Cost Savings

·         High Accuracy

·         Information about the diseases

·         Screening is reduced

·         Database screening

·         Less manpower is required