β-Enaminonitrile in the synthesis of tetrahydrobenzo[<i>b</i>]thiophene candidates with DFT simulation, <i>in vitro</i> antiproliferative assessment, molecular docking, and modeling pharmacokinetics
Amna S. Elgubbi, Eman A. E. El‐Helw, Motaleb S. Abousiksaka, Abdullah Yahya Abdullah Alzahrani, Sayed K. Ramadan
Abstract
antiproliferative effect was screened against MCF7 and HePG2 cancer cell lines, and the results displayed the highest potency of imide 5, Schiff base 11, and phthalimido 12 candidates. A molecular docking study was operated to explore the probable binding modes of interaction, and the results revealed the good binding affinity of compounds 5, 11, and 12 toward the tubulin protein (PDB ID 5NM5) with respect to paclitaxel (a tubulin inhibitor) and co-crystallized ligand (GTP). Besides, modeling pharmacokinetics analyses displayed their desirable drug-likeness and bioavailability properties.
Topics & Concepts
ThiopheneIn vitroDocking (animal)ChemistryPharmacokineticsPharmacologyComputational chemistryStereochemistryCombinatorial chemistryBiochemistryOrganic chemistryMedicineNursingSynthesis and biological activityCancer therapeutics and mechanismsSynthesis and pharmacology of benzodiazepine derivatives