Premenstrual syndrome (PMS) significantly lowers the quality of life and impairs personal and social relationships in reproductive-age women. Some recommendations are that inappropriate oxidative stress and inflammatory response are involved in PMS. Various nutritional supplements and herbs showed neuro-psycho-pharmacological activity with antioxidant and anti-inflammatory properties. This study aims to determine the systematic review of randomized controlled trials (RCTs) of herbal medicine and nutritional supplements in PMS. We also comprehensively highlighted the role of oxidative stress, inflammation, and mitochondrial changes on PMS with the application of computational intelligence. We used PRISMA and research question-based techniques to collect the data for evaluation of our study on different databases such as Scopus, PubMed, and PROSPERO from 1990 to 2022. The methodological quality of the published study was assessed by the modified Jadad scale. In addition, we used network visualization and word cloud techniques to find the closest terms of the study based on previous publications. While we also used computational intelligence techniques to give the idea for the classification of experimental data from PMS. We found 25 randomized controlled studies with 1949 participants ( mean ± SD : 77.96 ± 22.753 ) using the PRISMA technique, and all were high-quality studies. We also extracted the closest terms related to our study using network visualization techniques. This work has revealed the future direction and research gap on the role of oxidative stress and inflammation in PMS. In vitro and in vivo studies showed that bioactive molecules such as curcumin, allicin, anethole, thymoquinone, cyanidin 3-glucoside, gamma-linoleic acid, and various molecules not only have antioxidant and anti-inflammatory properties but also other various activities such as GABA-A receptor agonist, serotonergic, antidepressant, sedative, and analgesic. Traditional Unani Herbal medicine and nutritional supplements can effectively relieve PMS symptoms as they possess many bioactive molecules that are pharmacologically proven for the aforementioned properties. Hence, these biomolecules might influence a complex physical and psychological disease process like PMS. However, more rigorous research studies are recommended for in-depth knowledge of the efficacy of bioactive molecules on premenstrual syndrome in clinical trials.