Supporting Information for: Computational Evaluation of Statin Analogues Targeting HMG-CoA Reductase for Coronary Artery Disease Treatment
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Supporting Information for: Computational Evaluation of Statin Analogues Targeting HMG-CoA Reductase for Coronary Artery Disease Treatment. By Yoshua B. Mtulo, Geradius Deogratias, James E. Mgaya, Andrew S. Paluch, and Lucas Paul* *lucas.paul@udsm.ac.tz Published in ChemistryOpen, DOI:10.1002/open.202500533 ADMET This folder includes five files, each containing the SMILES string used for ADMET analysis. docking This directory includes all the required files for docking. It contains four folders, each representing a different statin derivative with its corresponding analogues. MD Simulation This folder contains three subfolders with the input files for MD simulations of the Apo protein, the Simvastatin complex, and the Lovastatin complex, respectively.
