Biological evaluation, molecular modeling and dynamic simulation of IDQ bulk and IDQNPs: Organo nano-bio interface in the medical field

• Published in: Journal of molecular structure 2024-04, Vol.1301, p.137288, Article 137288
• Main Authors: Salunkhe, Shilpa Y., Gurav, Rutikesh P., Rathod, Sanket S., Choudhari, Prafulla B., Yadav, Tejaswini P., Wakshe, Saubai B., Anbhule, Prashant V., Kolekar, Govind B.
• Format: Article
• Language: English
• Subjects: Anticancer; Antioxidant and antimicrobial; Dynamic simulation; Fluorescent organic nanoparticles (IDQNPs); IDQ bulk; Molecular modeling
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.137288

•Organic nanoparticles (IDQNPs) were synthesized by simple, eco-friendly reprecipitation method.•The fluorescence intensity of bulk IDQ was observed as 604 while nanoflakes showed as 1692.06.•IDQ bulk and IDQNPs were studied for their biological evaluation.•Molecular modeling and dynamic simulation were investigated of IDQ bulk compound. The study aimed to synthesize 7,7-dimethyl-10-aryl,-7,8-dihydro-5H-indeno-[1,2-b]-quinoline-9,11(6H,10H)‑dione nanoparticles (IDQNPs) and to explore their biological activities i.e. anticancer, antioxidant and antibacterial. For this purpose, we prepared IDQNPs in a single non-solvent i.e. water by simple reprecipitation method. These nanoparticles were highly fluorescent organic nanoparticles (FONPs). The DLS measurements detected that 114 nm size of synthesized IDQNPs. A microphotograph taken using field emission scanning electron microscope (FE-SEM) of air-dried nanoparticle film showed nanoflakes with a feathery shape. Moreover, absorption and emission spectroscopy measurements displayed discrete peak of IDQNPs from their bulk molecule. The highly fluorescent IDQNPs ultimately give higher quantum yield compared to parental IDQ. Fluorescent organic nanoflakes are additionally utilized in vitro for anticancer and antimicrobial activity and antioxidant properties. Cytotoxicity of IDQ and IDQNPs were determined on the basis of measurement of in vitro growth inhibition of breast cancer cell lines in 96 well plates by using 5-fluoro uracil as a standard. The in vitro cytotoxicity of the IDQNPs assayed against MCF-7 cell lines showed higher cytotoxicity with the lower IC50 value i.e. 3.94 than IDQ parent indicating their efficiency in killing the cancer cells even at low concentrations. Furthermore, antioxidant and antibacterial activities were done by DPPH 96 well method and well plate diffusion method respectively. IDQNPs showed significant antioxidant property against DPPH radical. The IDQ parent compound and IDQNPs suspension at concentration 5 mg, 10 mg, and 100 µL, 200 µL respectively does not show activity against E. coli and Stap. Aureus. The molecular docking and dynamic simulation study were as done for IDQ bulk material. The finding of our study recommend that IDQNPs is a suitable candidate for preclinical cancer and antioxidant studies. This report may open a new avenue in the medical field and life science. [Display omitted]