Prioritization of multiple disease target compounds (MDTC) of Sorghum bicolor: a molecular docking and dynamics simulation strategy
Deepak Kumar, Raushan Kumar Jha, Prasun Choudhary, Adarsh Kumar Shukla, Surbhi Panwar, Sachidanand Singh, Ashwani Kumar
Abstract
Screening of multiple disease target compounds (MDTC) from plant and food sources is cutting-edge research in the era of drug designing. The bioactive constituents of Sorghum bicolor are renowned for their antagonistic behaviours against deadly pathogens. The present computational study used several tools, such as Molinspiration, and Swiss Target Prediction, to identify potential targets for screened orally active compounds (OACs) of Sorghum. Further, molecular docking between OACs and their targets was obtained by Auto Dock Vina. iMODS and CABS flex server were used for the molecular dynamics simulation of potential docked complexes. The transferase (PDB ID: 5X6F) of Pseudomonas aeruginosa , metal-binding protein (PDB ID: 5YH5) of Staphylococcus aureus , membrane protein (PDB ID:3LS0) of Corynebacterium diphtheriae , and transferase (PDB ID:5UIV) of Candida albicans were found to be the suitable targets against 17 OACs of Sorghum bicolor. The good binding affinity of Vitexin (−8.8 kcal/mol) for 5YH5, Naringenin (−9.9 kcal/mol) for 5X6F, Formononetin (−9.4 kcal/mol) for 5UIV, and Campesterol (−7.8 kcal/mol) for 3LS0 were obtained. The root mean square flactuations (RMSFs) and deformability graph showed the strong inhibitory action against their respective target. Further, ADMET profiling confirmed that the predicted MDTC have good pharmacological behaviours. This in-silico study provides clear insight in to the inhibitory mechanism between targeted proteins and OACs of Sorghum.