Molecular dynamic simulation in green drug development  

Phuc-Chau Do, Ly Le*

School of Biotechnology, International University, Vietnam National University HCMC

* Corresponding author, Email address:


Today, finding new drugs for treatment is much more tedious than finding mechanism of diseases, with the long time and high cost for success marketing new drug, motivation of scientists in the field of medicine is low down. Drug repositioning is considered as a new strategy for designing drug. This “computer-aided drug design” field or the in silico study is now widely used in international pharmaceutical institutes and companies in evaluating protein structures, understanding the chemical reagents, or calculating the effect of drug binding... To illustrate the advance of molecular dynamic simulation, two studies in breast cancer were introduced. One study used the techniques in investigating the different between estrogen ligands, while another showed the mechanism of inhibition. These computer-aided drug design techniques not only provide the actual phenomenon in elucidating the dynamic nature of macromolecules and insights into the impact of mutations as well as drug adverse effects, but they also be the best green technological routine, when concern about environment is getting more attention worldwide.

Keyworks: Molecular dynamic simulation, Steered molecular dynamics (SMD), Drug development

Citation: Do P-C, Le L (2017). Molecular dynamic simulation in green drug development. Workshop on Sustainability and Green Technology 2017, eds Le L (Ho Chi Minh City, Viet Nam). 
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