2.9. Preparation of ligands structure

Total 25 chemical structures of M. indica phytoconstituents were identified and collected from the previous literature (Chakma, 2011). The 2D structures of these compounds were obtained from NCBI (http://www.ncbi.nlm.nih.gov/PubChemcompound/) in SDF format and they were converted into 3D (PDB) format using ChemDraw Ultra 6.0.

The molecular descriptors of the phytoconstituents were obtained using molinspiration server (http://www.molinspiration.com/). Molinspiration server provides information regarding the molecular weight (MW), Log P (partition coefficient) values, topological surface area (TPSA), number of H-bond donors (nOHNH), number of H-bond acceptors (nON) and number of rotatable bonds (nrotb) for the lead molecules [Table S3].