Year: 2025 | Month: June | Volume: 12 | Issue: 6 | Pages: 536-550
DOI: https://doi.org/10.52403/ijrr.20250661
In Silico Screening of Ruellia tuberosa Phytochemicals as Neuroimmune-Modulating Drug Candidates for Multiple Sclerosis Therapy
Irfan Anwar Fauzan1, Ditta Putri Kumalasari1, Nisrina Fitri Nurjannah 1
1Biotechnology Study Program, Department of Biology, Faculty of Science and Mathematics Diponegoro University, Semarang, Indonesia
Corresponding Author: Irfan Anwar Fauzan
ABSTRACT
Multiple sclerosis (MS) is a chronic autoimmune disease characterized by neuroinflammation, demyelination, and progressive neurological decline. Current pharmacotherapies offer limited efficacy and often induce adverse effects, highlighting the need for safer, multi-target alternatives. This study employed an in silico approach to evaluate phytochemical compounds from Ruellia tuberosa as potential neuroimmune-modulating drug candidates for MS therapy. Five bioactive compounds, which are hentriacontane, nonacosane, campesterol, β-sitosterol, and stigmasterol, were identified through the KNApSAcK database and assessed for drug-likeness via Lipinski’s Rule of Five. All fulfilled key criteria, though high LogP values were noted. ProTox-II analysis indicated acceptable toxicity profiles for campesterol, β-sitosterol, and stigmasterol, warranting further exploration. SwissTargetPrediction and PASS Online analyses revealed that these compounds interact predominantly with nuclear receptors, cytochrome P450 enzymes, and oxidoreductases, pathways strongly implicated in MS pathophysiology. The predicted pharmacological activities included immunosuppression, caspase-3 stimulation, prostaglandin-E2 9-reductase inhibition, and HMOX1 expression enhancement. These mechanisms are relevant to modulating neuroinflammation, oxidative stress, and steroid hormone regulation in MS. Collectively, these findings highlight the potential of Ruellia tuberosa phytochemicals as orally active, multi-target agents that may serve as complementary therapies in MS management. Further in vitro and in vivo validation is recommended to substantiate their efficacy and pharmacokinetic properties.
Keywords: Ruellia tuberosa, multiple sclerosis, in silico screening, phytochemicals, natural drug candidate
[PDF Full Text]