Molecular Interaction of Quercetin and its Derivatives against Nucleolin in Breast Cancer: In-silico and In-vitro Study

In the current study, we have performed in-silico research to explore the potential of a target protein against a set of existing known ligands and its analog. The protein structure was modeled as its complete structure was unavailable in the PDB databank and MD simulated for 50ns followed by its validation using SAVES server (online tool). Some of the ligands used in the study were downloaded from the PubChem database while some were built using Molecule Builder of Schrödinger 2022-2. The molecular docking was performed using the Glide module of Schrödinger 2022-2. Further, the calculation of free energy of binding using the Prime module of Schrödinger 2022-2 was performed. Encouraged by the results obtained from molecular docking and MM-GBSA calculation, we performed MD simulation of three selected compounds using the DESMOND module. 

The uploaded file are as follows:
1. Modelled Protein Structure
2. Ligand structure (skc file)
3. Molecular Docking File
4. Molecular Docking of Querectin and its analog
5. MD Simulation Files