Computational identification of novel Leukotriene A4 Hydrolase (LTA4H) inhibitors as therapeutic candidates for colorectal cancer
Year: 2025
Type: article
Abstract: In recent years cancer cases have been increasing and according to the World Cancer Research Fund International, approximately 70,038 cancer cases were reported in India. There is a crucial need for the development of potential medications for the treatment of cancer patients. Among other target proteins, Leukotriene A4 hydrolase (LTA4H) is the target protein that plays a crucial role in the synthesis of leukotrienes. Leukotrienes belong to the inflammatory lipid mediators associated with colorectal cancer. The present study aims to explore potential inhibitors against the target protein LTA4H. Among 1000 molecules (PubChem), 875 molecules passed the Lipinski rule of five and were further evaluated for ADMET analysis. ADMET analysis indicated that 47 molecules out of 875 molecules were safe for human consumption and further docked with LTA4H through the PyRx software. Among the 47 ligand molecules assessed, the ligand molecule (3-[butan-2-yl-[2-(3-methyl)ethyl]propanoic acid showed a better docking score of -8.8 kcal/mol and formed 07 bonds with amino acids of target protein LTA4H. Meanwhile, the standard drug Bestatin displayed a docking score of -7.4 kcal/mol and formed 05 bonds with amino acids of target protein LTA4H. Hence the compound (3-[butan-2-yl-[2-(3-methylphenoxy)ethyl]amino]propanoicacid can be developed as the anticancer drug for colorectal cancer.
Authors: Raje Siddiraju Upendra, P. Hariprasad, Karun Chakki, Preetham R.S., Varun P. Kulkarni, Sanjay Nagar, R. Karthik
Institution: REVA University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4409303354