New Psychoactive Substances (NPS) are synthetic compounds that mimic the effects of traditional illicit drugs and are often implicated in intoxications and drug-related incidents. Among these, synthetic cathinones, such as α-Pyrrolidinopentiophenone (α-PVP, Flakka) and 3-Methylmethcathinone (3-MMC), pose significant health risks due to their severe neuropsychiatric and cardiovascular effects. In this study, we used in silico methods to characterize α-PVP and 3-MMC and assess their pharmacological profiles and toxic potencies. The in-silico study of interactions of α-PVP and 3-Methylmethcathinone 3-MMC with dopamine and serotonin transporters revealed significant binding affinities and interaction profiles. Glide scores of -7.218 and -6.698 kcal/mol for α-PVP and -6.912 and -6.332 kcal/mol for 3-MMC confirm their potent inhibitory activities on these transporters. Additionally, molecular dynamics simulations confirmed the stability of α-PVP and 3-MMC within dopamine and serotonin transporter binding sites. The ADME properties indicate their psychoactive potential and pharmacokinetic behaviors, with 3-MMC exhibiting higher toxicity risks than α-PVP, highlighting essential implications for public health and drug safety.