Dr. Lathifah Puji Hastuti, a lecturer from the Graduate School of Padjadjaran University, has once again demonstrated her active role in molecular pharmaceutical research through her latest publication in the international journal Informatics in Medicine Unlocked (Elsevier). The article, titled “In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitors by molecular docking, molecular dynamics simulation, MM-PBSA calculation, and pharmacokinetics prediction,” is part of a preliminary study to evaluate the pharmacological potential of xanthone derivatives.

This study used an in-silico approach through molecular docking, molecular dynamics simulation, and pharmacokinetic and binding energy prediction using MM-PBSA to assess the activity of xanthone derivatives against two important targets in malaria pathogens: pfDHFR and pfDHODH. The results showed that several compounds exhibit strong and stable interactions with these enzyme targets, with promising ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles.

This research provides the initial foundation for further development into applications as anticancer, antimalarial, and antituberculosis agents, which will then proceed to in vitro and in vivo testing. This computational approach is considered capable of accelerating the screening process for active compounds, while simultaneously streamlining research time and costs.

This research collaboration also involves researchers from BRIN (National Research and Innovation Agency), strengthening synergy between academics and national research institutions in the development of drug candidates based on natural compounds.

This research directly supports the achievement of the Sustainable Development Goals (SDGs), specifically:
SDG 3: Healthy and Prosperous Lives, through efforts to develop new therapies for infectious and chronic diseases.
SDG 9: Industry, Innovation, and Infrastructure, through the utilization of molecular computing technology to accelerate research and innovation in the pharmaceutical sector.
SDG 17: Partnerships to Achieve the Goals, through a collaboration between Padjadjaran University and BRIN (National Research and Innovation Agency), which strengthens synergy between national educational and research institutions.