Bhavana R Shivankar, Vishwambhar Vishnu Bhandare, Krati Joshi, Vishal S Patil, Priyanka Shrikant Dhotare, Kailas Dasharath Sonawane, Sailaja Krishnamurty
In a step towards understanding the structure-property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs...
May 3, 2024: Journal of Biomolecular Structure & Dynamics