In-Silico Studies of ZG16B, CLCI3, KRAS, TPPP3 and LAMTOR2 Proteins Involved in Pancreatic Ductal Adenocarcinoma

Pancreatic ductal adenocarcinoma (PDAC) is an aggressive malignancy arising from the exocrine ductal epithelium and accounts for nearly 90% of all pancreatic cancers. Its high mortality rate is attributed to late diagnosis, nonspecific symptoms, and limited screening strategies. This study investigates five PDAC-associated proteins—ZG16B, CLIC3, KRAS, TPPP3, and LAMTOR2—to evaluate their interactions with selected therapeutic compounds using in silico approaches. Protein sequences were retrieved from NCBI and UniProt, aligned using Clustal Omega, and modeled using SWISS-MODEL. Structural validation was performed using the SAVES v6.1 and ProSA software. The active sites were predicted using CASTpFold. Molecular docking of Betulinic acid, Gemcitabine, Licocoumarone, and Perhexiline maleate was conducted using AutoDock Vina in PyRx, and interactions were visualized using BIOVIA Discovery Studio. The models met acceptable quality standards, and docking results revealed favorable binding affinities stabilized by hydrogen bonding and other interactions. These findings highlight potential molecular targets, for further experimental validation.