Identification of potential carboxylic acid-containing drug candidate to design novel competitive NDM inhibitors: An in-silico approach comprising combined virtual screening and molecular dynamics simulation
Karthick Vasudevan, Soumya Basu, Arumugam Amala, Aniket Naha, Sudha Ramaiah, Anand Anbarasu, Balaji Veeraraghavan
The paper identifies a carboxylic acid-containing compound as a potential inhibitor of NDM-1 through virtual screening and molecular dynamics simulations, showing higher binding affinity than Captopril.
bioRxiv · Jul 5, 2021 · PreprintBioinformatics