Molecular docking is a virtual screening method of designing new and effective compound that have high biological activities. Molecular docking is one of the most important way in drug design and descovery. It predict the binding affinity of a compound towards a target receptor( protein) that is responsible for the disease and also, It predict the orientation and interaction of this compound with the receptor.
(https://www.frontiersin.org/articles/10.3389/fphar.2020.577467/full)
The extent of the binding will determine the pharmacological activitity of the compound. Binding is the formation of chemical bond( hydrogen bond and van der waals force) between the drug and the target protein. They are bonded within a specific location in the receptor known as active site. Molecular docking has been used by several researchers to develop new drug or t modify and existing one.
Corona virus popularly known as covid 19 which evolved in wuhan,China is a dangerous disease that have affected millions of people worldwide. The virus can be transmitted quick to others even before the symptoms display. One of the ways of designing drug that can cure this disease is to look for drug that can bind effectively and inhibit this virus. This can be achieved by using molecular docking approaches.
The drug candidate will b docked with the target receptor of SARS-Cov 19. Strong binding interaction of this drug and the receptor will definitely signify high effectiveness. Although, molecular docking is a Computational method, lab experiment is also needed after the virtual screening
SARS-Cov 19 receptor is shown below.
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(https://www.eurekaselect.com/166524/article?tracking-code=4)