ADMET Prediction and Molecular Simulation of Prosopis juliflora Against Lung Cancer Protein (ATK1):

Arun Pandiyan S. Vels Institute of Science, Technology, and Advanced Studies, India V. Gokul Vels Institute of Science, Technology, and Advanced Studies, India L. Madhumitha Vels Institute of Science, Technology, and Advanced Studies, India Vivek Pazhamalai Vels Institute of Science, Technology, and Advanced Studies, India Ivo Romauld S. Vels Institute of Science, Technology, and Advanced Studies, India S. S. Meenambiga Vels Institute of Science, Technology, and Advanced Studies, India https://orcid.org/0000-0002-5445-525X ADMET Prediction and Molecular Simulation of Prosopis juliflora Against Lung Cancer Protein (ATK1)

With 85% of cases being non-small-cell lung cancer (NSCLC), it is the most prevalent form of the disease. NSCLC normally develops and spreads more slowly than its counterpart, small-cell lung cancer (SCLC), which may result in a worse outcome. Adenocarcinoma, squamous cell carcinoma, and giant cell carcinoma are only a few of the subtypes of NSCLC. Each has distinct traits and approaches to treatment. Smoking continues to be a substantial risk factor for NSCLC, although it can also afflict non-smokers. This work involves development of potential anti-cancer drug from the bioactive compounds of Prosopis juliflora, an invasive shrub which is found in all over the state of Tamil Nadu. The bioactive compounds of Prosopis juliflora were screened for ADMET properties and docked against the RAC-alpha serine/threonine-protein kinase (PDB: 3o96). Then, the compound Phenol, 3,5-bis(1,1-dimethylethyl)- which has the least binding energy of -6.95 kcal/mol was used to model the firmness and dynamics of the free protein 10 picoseconds.
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