Homoeopathy is a much perplexing science to unfold its cardinal principles. Doctrine of drug dynamization states that the process of preparation of homoeopathic medicines is mathematico-mechanical. While the mechanical aspect is well established, mathematics still lags. The current study investigates the mathematical aspect of drug dynamization through equations of quantum mechanics. The quantum mechanics offers the probability of finding the particle in the extremely diluted homoeopathic medicines. The Born’s statistical interpretation of original Schrodinger’s equation helped to calculate the exact of probability of finding the active substance particle between two homoeopathic dilutions when mathematically modelled and simulated in python programing language. Similarly, quantum entanglement is also established using entanglement equations through mathematical model and simulation in python programing language. This study concludes that with the help of quantum mechanics it is very well possible to explain the process of homoeopathic drug dynamization scientifically and mathematically.