Hansch analysis by QSAR model of curcumin and eight of its transformed derivatives with antimicrobial activity against Staphylococcus aureus

Abstract

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.

Keywords

• antibacterial
• curcumin
• molecular docking
• qsar
• transformation