Apoptosis is a general phenomenon of all multicellular organisms and caspases form a group of importantproteins central to suicide of cells. Pathologies like cancer, Myocardial infarction, Stroke, Sepsis, Alzheimer’s,Psoriasis, Parkinson and Huntington diseases are often associated with change in caspase 3 mediated apoptosisand therefore, caspases may serve as potential inhibitory targets for drug development. In the present study,two series of synthetic acetylated tetrapeptides containing aldehyde and fluromethyl keto groups respectivelyat the C terminus were proposed. All these compounds were evaluated for binding affinity against caspase 3structure. In series 1 compound Ac-DEHD-CHO demonstrated appreciable and high binding affinity (RerankScore: -138.899) against caspase 3. While in series 2 it was Ac-WEVD-FMK which showed higher binding affinity(Rerank Score: -139.317). Further these two compounds met ADMET properties and demonstrated to be nontoxic.