PJB-2024-417
PREDICTING THE INTERACTION OF NICOTINAMIDASE AND NICOTINAMIDE TO REDUCE SMOKING EFFECTS ON HUMAN HEALTH USING IN SILICO APPROACH
Muhammad Naveed Shahid
Abstract
Protein-protein interactions are synthesized in the cell by docking which play a role in a variety of biological processes that control many of the cell functions. Nicotine induces many dangerous issues like cardiovascular, pulmonary, and gastrointestinal diseases. It influences DNA mutation, oxidative stress, apoptosis, cell growth, spread of the tumour and its ability to resist chemo and radiotherapy. Nicotinamide and nicotinamidase interactions are predicted to understand their role in nicotine pathways to reduce its negative impacts on human health. Nicotinamide and nicotinamidase are involved in nicotine breakdown by multiple pathway modules that govern nicotine level. Laboratory procedures for detecting protein-protein interaction are expensive, time-consuming, and complicated, so many in-silico techniques have been developed. Nicotinamidase and nicotinamide pathways, secondary structures, homology modelling, visualisation and validation of three-dimensional structure were performed by using different software and database. The percentage of nicotinamidase and nicotinamide in the core region of Ramachandran plots were 89.6% and 90.6% respectively. To display all docking results and forecast the location of interacting proteins a docking technique was used to estimate the protein-protein interaction between nicotinamidase and nicotinamide. Using a string database and Cytoscape software the protein-protein interactions were predicted and validated. Nicotinamidase interact with nicotinamide with -18.39 Kcal/mol binding free energy. These results demonstrated that protein-protein interactions can be predicted based on their 3D structures. Modification of these proteins can reduce nicotine level to reduce its harmful impact on human health and this medicinally and economically vital plant to be saved.
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