Shasank Sekhar Swain, Alaka Sahoo, Satya Ranjan Singh, Jyotirmaya Sahoo, Sudhir Kumar Paidesetty
The present study synthesized a series of cobalt (II) metal ion frame hybrid candidates ( 6a-6f ) bearing phyto-flavonol galangin with substituted aryl diazenyl coumarins, and further structural confirmation was validated by various spectral techniques, including NMR, ATR-FTIR, UV-vis, HPLC, XRD, etc. Therapeutic potency was investigated via PASS (prediction of activity spectra for substances), molecular docking, molecular dynamics simulation, prediction of toxicity, pharmacokinetics, and drug-likeness scores, along with the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), with their energy gaps (ΔEH-L ) to locate the most potential therapeutic candidates...
March 14, 2024: Journal of Biomolecular Structure & Dynamics