Application of bioinformatics, molecular dynamics simulations in biomedicines

ABSTRACT

Computation approach to drug discovery has Cbecome an important tool for understanding the mechanism of the interaction between the protein and inhibhitor complex. Different computational approach can be utilised for studying drug-delivery, stability of the protein and also in designing of vaccines. In the presentation, a brief discussion regarding the different tools used for studying the stability of a protein, drug delivery and designing vaccines will be discussed by giving examples from SARS-Cov2 as a model protein system. The effect of hydrophobic group, electron withdrawing effect, hydrogen bonding effect of the substituents present in the inhibitor effects the potency of the antagonist. Further, the stability of a protein, RNA can be analysed by studying the network analysis of the conformation evolution of the biomolecule. Immunoinformatic tools are also found to be important for designing vaccines as they help to identify B-cell, Tcell epitopes.