Rasashastra, a branch of Ayurveda consists of many metallo-mineral preparations which are explained as highly efficacious in smaller doses and even in shorter duration. We know the functions of Rasaushadhis (herbo-mineral preparations), but we are lacking the knowledge of their Pharmacodynamics which may benefit us in understanding the exact site where, how and which active principle work and at what rate a drug will interact with its target biomolecule. The advent of new Sciences like Bioinformatics has made drug discovery faster and economical. Bioinformatics research focuses on biology at a molecular level by identifying the effect of drugs at the level of individual genes, DNA, RNA and proteins. It utilizes existing information to model disease pathways and identifies precise targets of the drug. The unclearly answered questions can be clarified by understanding and adopting the concept of ‘Insilico Molecular Docking’, means a computational study of binding of Ligand to specific Receptor. The action between the receptor and ligand is by selectivity and affinity; Lock and Key concept. It encompasses all theoretical methods and computational techniques to model and the behavior of molecules and by scoring function we can come to know the best suitable receptor for particular ligand. The working methodology includes preparation of Ligand, Receptor, Docking and inspection by X-Ray Crystallography, NMR techniques. The process of standardization is needed in Rasashastra but, there are some difficulties. One can overcome this by understanding the mode of action of Rasaushadhis -Rasabhasmas through molecular Docking which helps in drug discovery and development, optimisation of action and inhibition of harmful effects.