Computer-aided structural optimization, synthesis, evaluation of the antimicrobial and cytotoxic activity of some pyrazoline derivatives

Original Research

Abstract

Introduction: In the last few decades, pyrazoline-based substances have emerged as potential antimicrobial and anticancer candidates. In concern with antimicrobial activity, this study aims to build a docking model to predict the structure of potential 2-pyrazoline derivatives. The cytotoxicity of some compounds was also evaluated to get insight into the structure–anticancer activity relationship of the 2-pyrazoline derivatives.

Methods: Docking models were built on virtual FabH enzymes using FlexX platform with 2-pyrazoline derivatives served as test sets. Afterward, derivatives with high docking scores were chemically synthesized and evaluated for antibacterial activity using the agar dilution method. Furthermore, MTT assay was used to assess the cytotoxicity of these compounds.

Results: The docking score and the in vitro minimum inhibitory concentration (MIC) value on Staphylococcus aureus (S. aureus) bacteria strongly correlate with an R-square value of 0.6751 (p < 0.0001). Four 2 pyrazoline derivatives were synthesized and evaluated for antimicrobial activity. Their MIC values on S. aureus range between 4 and 16 μg/mL, consistent with ones predicted by the docking model. Apropos cytotoxic properties, a series of 2-pyrazolines exhibit a moderate activity on HepG2, RD, and MDA-MB-231. The most active compound, HP10, has the IC50 values on these cell lines. which are 26.62 μM, 17.74 μM, 14.47 μM, respectively.

Conclusion: Our research built a docking model on the virtual S. aureus FabH enzyme with high potential in predicting antibacterial activities of different 2-pyrazoline derivatives. Moreover, our cytotoxicity results provided data for further studies on the anticancer activity of these promising derivatives.
 

Graphical abstract

Identification of Curcuma aromatica growing in Vietnam and its potential anticancer components

Original Research

Abstract

Curcuma aromatica, the herbal medicine belongs to Zingiberaceae family, is well known for anti-tumor activity through multiple pathways and a potential candidate for complementary medicine in cancer treatment. The aims of this study were to distinguish between Curcuma species based on polymorphisms of the nucleotide sequence of chloroplast DNA (cpDNA) and preliminarily analyze their potential-anticancer compounds. Totally six samples supposed C. aromatica growing in An Giang province, Vietnam were collected. The contents of curcumin, curdione, and germacrone in the six samples were analyzed and compared by using the high-performance liquid chromatography (HPLC) method. All specimens were identified according to their trnSfMintergenic spacer sequences by Sanger sequencing. Among the six samples, three were determined as C. aromatica, two were C. longa, and one was C. zedoaria. Curcumin, curdione, and germacrone, known as anticancer compounds, were simultaneously found in sample NT3 that identified as C. aromatica by Sanger sequencing. The obtained results revealed a potential herbal candidate for complementary and alternative medicine.

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