Dini Kesuma, Galih Satrio Putra, Yahmin Yahmin, Sumari Sumari, Anisa Oktaviana Putri, Farida Anwari, Novynanda Salmasfatah, Melanny Ika Sulistyowaty
Context: In the last decade, antimicrobial resistance cases have been widespread. The discovery and development of new drugs need to be done to overcome the case. Some research has found that some compounds, which are curcumin transformation derivatives, are able to inhibit the growth of Staphylococcus aureus. Aims: To evaluate the development of antimicrobial candidates of curcumin versus S. aureus. Methods: The in silico approach method, along with the QSAR technique, plays an important role in the process of discovery and development of new drugs. In this study, we focused on developing curcumin transformation derivatives that are much more potent by making the best QSAR equation of curcumin and eight curcumin transformation derivatives that have been tested in vitro for their antimicrobial activity against Staphylococcus aureus. Results: The best QSAR equation was obtained from curcumin transformation derivatives as antimicrobial activity against S. aureus, with pMIC = 0.812 (± 0.162)EHOMO +5.443 (± 1.659) (n = 9; Sig = 0.002; R = 0.884; R2 = 0.782; F = 25.153; Q2 = 0.57. Conclusions: In this study, an increase in the antimicrobial activity of curcumin transformation derivatives against S. aureus by increasing EHOMO was observed. The best QSAR equation can be a tool to obtain a more potential new chemical structure model and reduce trials and errors. © 2024 Academic Association of Pharmaceutical Sciences from Antofagasta (ASOCIFA). All rights reserved.
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Surabaya, Surabaya, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, State University of Malang, Indonesia; Pharmaceutical Chemistry Department, University of Anwar Medika, Sidoarjo, Indonesia; Institute of Technology Science and Health RS Dr. Soepraoen, Malang, Indonesia; Department of Pharmaceutical Sciences, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia