NIKHIL SAXENA, DR.K.R.PARDASANI, DR.USHA CHAUHAN
MAULANA AZAD NATIONAL INSTITUTE OF TECHNOLOGY,
The electro negativity of the drug directly resembles its chemical nature towards the receptor. In order to achieve the desired response, the effective binding of drug is necessary. Based on the Lock key theory, every drug having a specific structure so that it can bind to a specific receptor. But for designing more efficient a new chemical entity for receptor as compared to the main drug, there is a requirement of some structural changes in the drug (ligand) molecules under structure activity relationship concept.
Here an attempt has been made to develop Insilco approach to make some structural changes on the basis of point mutation (changes occurs at a particular point) in the antiasthmatic drug namely salbutamol.
The effect of this mutation on binding affinity of the molecule is studied using docking energy (energy involved in orientation of one molecule to a second are when bound to each other to form a stable complex) calculations and logp values. Here eight different structures of the drug found are more electronegative as compared to the main drug candidate. Mutation was made at C-3a position in place of hydrogen. These were analyzed for binding affinity with target receptor. The mutated molecules which have high logp values and less energy are selected for further adme properties studies. Thus after prediction all adme properties and toxicity studies of the mutated drugs, the best mutation was bromine in place of hydrogen at C-3a position.