Evaluation of dihydropyranocoumarins as potent inhibitors against triple-negative breast cancer: An integrated of in silico, quantum & molecular modeling approaches
Abstract
Triple-negative breast cancer (TNBC) characterizes one of the most antagonistic subtypes of breast hostilities, due to lacking targeted and potential therapies. In this study, it is investigated and performed an integrative in silico investigation into the pharmacological potential of a series of dihydropyranocoumarins (Visnadine (L01), Pteryxin (L02), Isosamidin (L03), and Suksdorfin (L04)) as forthcoming TNBC therapeutics. A many-sided computational workflow was employed encompassing quantum chemical calculations, drug-likeness profiling, in silico, molecular docking, and molecular dynamics (MD) simulations. First of all, all ligands were sourced from the PubChem database and performed the geometry optimization with calculating the quantum descriptors using Density Functional Theory (DFT) via the DMol³ module in BIOVIA Materials Studio, applying the B3LYP functional and DNP basis set. Frontier molecular orbital (FMO) analyses in terms of HOMO–LUMO energy gaps and associated global reactivity descriptors, were evaluated to ascertain electronic stability and reactivity trends. Subsequent, PASS prediction, drug-likeness and ADMET assessments, performed using way2drug, SwissADME and pkCSM platforms, revealed favorable pharmacokinetic profiles, with all candidates exhibiting high gastrointestinal absorption, acceptable aqueous solubility, and minimal cytochrome P450 inhibition. Next, Target-based molecular docking against key TNBC-related proteins (PDB IDs: 5HA9 and 7L1X) was…
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