Pregnenolone derivatives as potential anti‐lung cancer agents: A combined in silico and in vitro approach

Abstract

Synthesis of C‐3 and C‐20 pregnenolone derivatives using Steglich and Heck reaction has been reported. The structures of compounds were established by 1H, 13C NMR, NOESY, FT‐IR, and ESI‐MS. The anticancer activity against lung cancer proficiency assessment was performed using the prediction of activity spectra for substances (PASS) technique and the results were compared with the FDA‐approved lung cancer drug dacomitinib. Molecular docking studies were carried out to investigate the inhibitory action of steroidal derivatives against the lung cancer cell protein (2ITO). The result of the docking exhibited a significant inhibitory action against the lung cancer protein (2ITO) and the binding energy (ΔG) values of 2, 3, 4, 5, 6, 7, 8, 9, 10, and 11 against the protein 2ITO were found to be −10.1, −10.8, −9.2, −9.4, −10.1, −9.4, −11.0, −10.9, −9.7, and −9.5 Kcal/mol, respectively. In vitro lung cancer activity analyses of these compounds against lung cancer cell line (A549) showed that compounds 2 and 3 were more potent than other compounds. Results of in silico and in vitro analysis revealed that they showed good correlation. Drugs likeness and ADMET analysis of all derivatives have also been studied.

Fabrication, structural, and enhanced mechanical behavior of MgO substituted PMMA composites for dental applications

“…In 96-well plates, 1 × 10 4 SiHa cells were cultivated in each well. Using the colorimetric reduction test with the tetrazolium dye 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) dye, the viability of both untreated and treated cells was determined 43 . The cells were exposed to various concentrations of PM0 and PM15 ranging from 50 to 250 µg/ml for 24 h before being incubated at 37 °C with 5% CO 2 .…”