• Uma kumari
• Renu Parashar (First Author)

Abstract: Mesothelin, a glycoprotein involved in cell adhesion, is overexpressed in several aggressive cancers, including mesothelioma, ovarian, and pancreatic cancers. This makes it an important target for developing new cancer treatments. In this study, we focused on the Mesothelin-207 fragment , analyzing its structure and interactions with potential anticancer drugs using computational techniques. To ensure the accuracy of the protein model, we performed structural validation and quality assessments. The model achieved a high reliability score of 99.7481%, and a Ramachandran plot analysis showed that 97% of its residues were in the most favoured regions confirming its suitability for further studies.Next, molecular docking has been conducted using AutoDock and server docking to explore how different therapeutic compounds interact with Mesothelin. We tested herbal compounds (Withaferin A and Epigallocatechin gallate), antimetabolites (Methotrexate and Cytarabine), and antitumor antibiotics (Mitomycin C and Bleomycin). Among them, Withaferin A demonstrated the strongest binding affinity, with a docking score of -10.4 kcal/mol, suggesting a promising interaction with Mesothelin. Our analysis identified key amino acid residues (VAL339, ASN340, PHE344, TYR346, and HIS405) that play a crucial role in binding. These findings offer valuable insights into Mesothelin’s structure and its interactions with potential anticancer agents. Withaferin A, in particular, shows strong therapeutic potential, highlighting the need for further experimental and clinical studies. This research contributes to the growing efforts in drug discovery, providing a computational framework for identifying effective Mesothelin inhibitors and advancing targeted cancer therapies.

"Structure Analysis and molecular Docking of Mesothelin-207 fragment in human cancer", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 3, page no.g98-g106, March-2025, Available :http://www.jetir.org/papers/JETIR2503613.pdf

"Structure Analysis and molecular Docking of Mesothelin-207 fragment in human cancer", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 3, page no. ppg98-g106, March-2025, Available at : http://www.jetir.org/papers/JETIR2503613.pdf