Research Square
In-silico Evaluation of Spider Venom Peptide Lycosin-I for Triple Negative Breast Cancer Immunotherapy
By Habib Z, Saeed H, Butt MM and 1 others.
Abstract
Abstract Objectives: This study aims to evaluate spider venom-derived peptide Lycosin-I, as a potential PD-I pathway inhibitor to immunotherapeutically treat triple-negative breast cancer (TNBC) in combined in silico approach.
Methods
The protein validation accuracy was assessed by using SWISS-MODEL, Verify 3D, ProSA-web, and MolProbity. Various tools in bioinformatics were used to determine the physiochemical peptide profiling including toxicity, allergenicity, antigenicity, and hemolytic potential, as well as the cell-penetrating activity. Molecular docking using ClusPro 2.0 and 100 ns molecular dynamics (MD) simulation were used to evaluate the interaction and stability of the complex between Lycosin-I and PD-I.