In vitro, molecular docking and in silico/ADMET study of cuminaldehyde against Candida, MDR bacteria and human colorectal and cervical carcinoma

Many people have recently been diagnosed with cancer and other multi-resistant infections. These illnesses are now considered among the leading causes of mortality worldwide. In addition, infectious organisms such as microbes and viruses are responsible for around 2 million new cancer cases. Cuminaldehyde (CUM), the main bioactive component of Cuminum cyminum, also called 4-isopropylbenzaldehyde, is the most prevalent in C. cyminum seeds. Extensive research has been conducted on natural compounds in general; however, the investigation of CUM, a unique component of cumin oil, is still in its preliminary phases. Therefore, this study aimed to screen CUM for possible anticancer (colon cancer HCT-116 and cervical cancer HeLa cells), antibacterial, and antifungal activities. The number of DAPI-stained cells was lower in the CUM treatment group compared to the control group. The results showed that the minimum inhibitory concentrations (MICs) and minimum bactericidal concentrations (MBCs) for Gram-negative bacteria, i.e., Escherichia coli ATCC 25922, multidrug-resistant Pseudomonas aeruginosa (MDR-PA), and multidrug-resistant Acinetobacter baumannii (MDR-A. baumannii), were 6.25/12.5, 12.5/25, and 6.25/12.5 mM, respectively, while the MICs for Gram -positive bacteria Staphylococcus aureus ATCC 25923, and methicillin-resistant S. aureus (MRSA) were 25/50 and 6.25/12.5 mM, respectively. However, MIC and minimum fungicidal concentration (MFC) values against Can-dida albicans ATCC 14053 were 6.25 and 12.5 mM, respectively. In addition, the anticancer and antibacterial efficacy of CUM has also been analyzed by an in silico molecular docking study, which demonstrated note-worthy binding energy with the sterol 14-alpha demethylase (-5.53 kcal/mol), followed by cyclin-dependent kinase 2 (-5.35 kcal/mol), poly-beta-1,6-N-acetyl-d-glucosamine synthase (-4.90 kcal/mol), GDP-mannose dehydrogenase (-4.35 kcal/mol), and intact bacterial peptidoglycan (-2.65 kcal/mol). Our predicted results need to be further validated through in vitro and in vivo studies before they can be applied to the development of therapeutic compound against cancer and infectious diseases, two of humanity's gravest health issues. (c) 2023 SAAB. Published by Elsevier B.V. All rights reserved.