eng Oriental Scientific Publishing Company Biomedical and Pharmacology Journal 0974-6242 2026-03-20 19 1 468 478 10.13005/bpj/3366 70616 article Hasanain Abdulhameed Odhar 1 Department of pharmacology, College of pharmacy, Al-Zahrawi University, Karbala, Iraq The β-lactam antibiotics constitute a cornerstone in the management of bacterial infection. However, some strains have developed or gained resistance mechanisms to this family of antibiotics. One of the emerging resistance arsenals is the New Delhi metallo-β-lactamase-1 (NDM-1), the acquisition of this metalloenzyme can enable bacteria to deactivate the majority of β-lactam antibiotics. Despite this challenge to public health, no drug candidate was clinically approved to deactivate NDM-1 enzyme. One of the reasons for this clinical challenge is the high flexibility of NDM-1 active site. As such, it is of our interest to apply both dynamics simulation and docking tools to screen the Traditional Chinese Medicine compounds against NDM-1. The purpose of this computer-based screening is to specify a possible natural compound capable of inhibiting NDM-1 enzyme. As a result, this computational screening has identified ten potential docking hits and most of them are either triterpenes or steroids. Interestingly, some of these phytocompounds have a documented anticancer activity. Additionally, the high molecular weight for these hits is expected to limit their water solubility and pharmacokinetics profile. Then, the molecular dynamics (MD) simulation concludes that only the hit compound Solamargine is capable of maintaining a mean ligand proximity root mean square deviation (RMSD) of 3.23 Angstrom. In spite of these MD simulation results for Solamargine, the compound was unable to overcome the ligand proximity and binding energy reported to the co-crystalized ligand hydrolyzed oxacillin. One possible explanation for these superior records for the hydrolyzed oxacillin is its potential ability to form more hydrogen bonds with NDM-1 active site residues as seen in docking images. However, these in-silico findings must be further assessed against suitable bacterial strains in-vitro settings. https://biomedpharmajournal.org/vol19no1/computer-based-screening-of-compounds-in-the-traditional-chinese-medicine-database-to-specify-a-prospective-inhibitor-of-the-new-delhi-metallo-%ce%b2-lactamase-1/ Docking Molecular dynamics simulation NDM-1 Solamargine TCM