QSAR/QSPR: Designing of New Non-Steroidal Anti-inflammatory Drugs (NSAIDs) considering Diclofenac as a lead compoundfollowed by Suggestion of a good Synthetic Route through Mathematical Modelling

摘要

Quantitative structure–activity relationship/Quantitative structure property relationship (QSAR/QSPR) methods represent an attempt to correlate structural and/or physical properties and descriptors of compounds with biological activities. we have designed various new non steroidal anti-inflammatory drugs (NSAIDs) and calculated various physical properties and molecular descriptors like log P, Dipole moment, Heat of formation, Ionization Potential, Wiener’s index, HOMO (Highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies and pka by using different software such as Vega zz, Mopac, ADME and ChemDraw etc. and compared them with the lead compound, Diclofenac. The newly designed compounds, which are having the comparable properties with the lead compound, are selected for their synthesis. A good synthetic rout can be predicted through mathematical modeling using particularly Hendrickson equation W=?±?±iXli, Where W=Sum of Weight, ?±i, is number of skeletal carbons in each piece and X is reciprocal of the average yield for each step. With the help of this hypothesis, not only the activity of Non Steroidal Anti-Inflammatory Drugs (NASID) can be predicted especially for the new compounds but through mathematical modeling a good synthetic route can also be suggested.