Investigation of the therapeutic potential of daphnetin, derived from Daucus carota leaves, against colorectal cancer: insights from in-silico, DFT, in-vitro, and fluorescence studies on its interactions with proteins
docking; intracellular ROS generation; Isolation; MD simulation; MTT assay; TDDFT
Daphnetin (NAP) has a sophisticated structure containing two oxygen-linked rings, which have long attracted medicinal chemists in the drug discovery process. Daphnetin features a coumarin structure with two hydroxy groups positioned side by side at the 7th and 8th carbons, making it an essential component for developing a novel triple point co-prodrug. We have isolated NAP from the leaves of Daucus carota (commonly known as carrot). NAP showed a good docking score with the EGFR protein obtained from network pharmacology, while molecular dynamics simulations evaluated the stability. ROS generation assays, MTT assays, etc. confirmed that NAP exhibits significant cytotoxic effects on HCT-116 cells. An investigation of the reverse phase interaction of NAP with BSA and ovalbumin, where proteins are added to the ligand solution, demonstrated fluorescence enhancement, ensuing in a observable colour transformation from neutral to blue, through binding-constants of 4.8 104 M?1 and 2.08 104 M?1. 2025 Informa UK Limited, trading as Taylor & Francis Group.
Pakrashy, Sourav; Mandal, Prakash K.; Chakraborty, Souvik; Manna, Sounik; Arian, Tawsif Al; Choudhury, Sujata Maiti; Shinziya, Hazeena; Dolai, Malay; Das, Avijit Kumar
https://doi.org/10.1080/14786419.2025.2592268 https://www.scopus.com/pages/publications/105022730427?origin=resultslist
Pakrashy S., Department of Chemistry, Prabhat Kumar College, Contai, India; Mandal P.K., Department of Chemistry, University of Calcutta, Kolkata, India; Chakraborty S., Department of Physiology, Bhairab Ganguly College, Kolkata, India; Manna S., Biochemistry, Molecular Endocrinology, and Reproductive Physiology Laboratory, Department of Human Physiology, Vidyasagar University, Midnapore, India; Arian T.A., Department of Pharmacy, Jahangirnagar University, Dhaka, Bangladesh; Choudhury S.M., Biochemistry, Molecular Endocrinology, and Reproductive Physiology Laboratory, Department of Human Physiology, Vidyasagar University, Midnapore, India; Shinziya H., Department of Chemistry, Christ University, Bangalore, India; Dolai M., Department of Chemistry, Prabhat Kumar College, Contai, India; Das A.K., Department of Chemistry, Christ University, Bangalore, India