Serum albumin is a globular protein which is most abundant in human that binds remarkably with wide range of drugs. A reliable prediction of protein and drug binding at the atomic level by optical spectroscopy and molecular modeling methods provides the basis for the design of new drug compounds. In the current study, A newly synthesized 3-(1-Phenylsulfonyl-2-methylindol-3- ylcarbonyl) propanoic acid (PA) which has a antifungal and anti bacterial effects also plays vital role for the nutrition, micro biome and physiology triangle. It has been reported that 90% of PA quantity is metabolized by the liver and the rest is transported into the peripheral blood, since PA has binding characteristics, understanding pharmacokinetic mechanism of the drug is important. In this regard, the binding of PA-Bovine Serum Albumin (BSA) was investigated by UV-Vis, fluorescence spectroscopy and molecular docking studies. From the experimental and modeling studies it is observed that PA could bind BSA through the hydrophobic force, and hydrogen bonding. The current study reveals that the optical spectroscopy and molecular modeling techniques could be effectively used to study the design of new drug and understanding their pharmacokinetics.