Paper Title
Identification of Novel EGFR Inhibitor for Hepatocellular Carcinoma: A Computational Study of Benzothiazole Derivatives
Article Identifiers
Authors
Mahak , Dr. Neelam Vashisth , Aastha Sharma
Keywords
EGFR-TK, HCC, Pharmacophore model, 3D-QSAR, Induce fit docking, ADMET.
Abstract
The most frequent form of primary liver cancer in adults is hepatocellular carcinoma (HCC), which also happens to be the leading cause of mortality for cirrhosis patients. The third most common cause of cancer-related mortality is hepatocellular carcinoma, which is also the sixth most common cancer overall. It originates from hepatocytes and is intimately associated with long-term liver illnesses, especially cirrhosis, which can be brought on by alcohol addiction, hepatitis B or hepatitis C virus (HCV) infections, and non-alcoholic fatty liver disease (NAFLD). In order to find novel lead compounds—EGFR inhibitors—for cancer therapy, a sequential computational framework was used in the current study. Pharmacophoric hypotheses were produced by drawing on benzothiazole compounds that have been previously reported to inhibit EGFR. Upon validation, the AHRRR_1 model showed strong performance and statistical significance (r 2 = 0.9877, Q2 = 0.7280). It was used in a virtual screening workflow to produce innovative hits by examining the vital interactions between the ligands and important catalytic amino acid residues—achieved through induced fit docking—the process' specificity was further improved (PDB ID: 1M17). Upon evaluation, the drug-like properties of the filtered leads were optimal. A total of five leads with possible anti-cancer efficacy were suggested for EGFR inhibition.
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How To Cite (APA)
Mahak, Dr. Neelam Vashisth, & Aastha Sharma (August-2024). Identification of Novel EGFR Inhibitor for Hepatocellular Carcinoma: A Computational Study of Benzothiazole Derivatives. INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 9(8), c811-c834. https://ijnrd.org/papers/IJNRD2408291.pdf
Issue
Volume 9 Issue 8, August-2024
Pages : c811-c834
Other Publication Details
Paper Reg. ID: IJNRD_226820
Published Paper Id: IJNRD2408291
Downloads: 000121983
Research Area: Engineering
Country: -, -, India
Published Paper PDF: https://ijnrd.org/papers/IJNRD2408291.pdf
Published Paper URL: https://ijnrd.org/viewpaperforall?paper=IJNRD2408291
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