1. Using bioinformatics tools to detect the effect of smoking on the α-amylase enzyme.
- Author
-
Saleh, Baydaa Hamad Obaid and Nimr, Hasan kadhim
- Subjects
- *
CIGARETTE smoke , *NICOTINE , *AMINO acid residues , *MOLECULAR docking , *AMYLASES , *POLLUTANTS , *ENZYMES , *ORAL diseases - Abstract
Cigarette smoke can lead to oral diseases, including cancer. Smoking can negatively affect the enzyme α-Amylases. Saliva is the first bodily fluid to come into contact with this harmful substance. Smoking has more negative effects on salivary amylase than pancreatic amylase. The 1SMD (target protein) and smoking pollutants (ligand molecule) structure complexes were studied using the in-silico approach for ligand and receptor docking research. PyRx virtual screening tool increases docking accuracy with Vina and Auto Dock scoring. Using the discovery studio visualizer and the PyRx virtual screen tool, a collection of exemplary compounds was molecularly docked into the target receptor protein's active site area inside the chain (A). Using molecular docking studies, the main molecule was chosen from a set of seven compounds based on their high binding affinities. Starch was utilized as the comparison with a docking score of-6.6 kcal/mol. The results of the study found 2-aminonaphthalene had a highest binding affinity-6.2 kcal/mol Followed by (nicotine, then Myosmine, then phenol, then benzene, then Acrolein, then acetaldehyde) and amino acid residues with the stable interactions found on the α-amylase receptor's active site Absorption of cigarette ingredients in the mouth increases the risk of cancer and cardiovascular disease. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF