COMPARATIVE STUDY OF ADMET PROFILE PREDICTION OF SYNTHESIS DRUG WITH ACTIVE COMPOUNDS OF ANTIMALARIA HERBAL PLANTS THROUGH THE IN SILICO APPROACH

• Main Author: Rasida, Rima
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/87946
• Institution: Institut Teknologi Bandung

Background and Objectives: Malaria remains one of the most dangerous diseases globally, with increasing challenges due to drug resistance. Imperfections in absorption and distribution of conventional antimalarial drugs allow parasites to persist, heightening resistance risks. Herbal-based therapies offer potential solutions, supported by in silico approaches to assess absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of synthetic and herbal compounds. This study seeks to compare the ADMET profiles of synthetic and herbal compounds with antimalarial properties using pKCSM software. Methods: Fifty-two compounds, including 26 synthetic and 26 active herbal compounds, were evaluated. Compound structures were validated using OpenBabel to ensure structural accuracy prior to performing ADMET predictions. Results: The analysis was conducted on herbal compounds such as curcumin, kaempferol, and piperine, compared to synthetic compounds like artemisinin and its derivatives. Herbal compounds exhibit unique structural complexity with high bioactivity, although challenges such as low solubility remain. Synthetic compounds are superior in terms of stability and bioavailability. In silico simulations effectively identified structural characteristics that enhance therapeutic efficacy and minimize the risks of resistance and toxicity. Conclusion: Herbal compounds hold significant potential as safe and effective alternative therapies for malaria. The in-silico approach has proven efficient in evaluating ADMET parameters and supports the development of herbal-based drugs to combat resistance to synthetic drugs. Further research is needed to validate the results through clinical trials and explore the combination of therapies between synthetic and herbal compounds to enhance malaria treatment efficacy.