Chemical compounds of tobacco cigarette: A study of the potential for disruption of systemic hormones and interaction with central nervous system enzymes by molecular docking

Tobacco smoking is a serious global epidemic disease that causes chemical, psychological, and behavioral dependence and is one of the greatest threats to public health, causing impoverishment and death. It is estimated to be responsible for the death of more than 8 million people per year, of which 1.2 million are passive smokers. In Brazil 443 people die a day because of smoking, 161,853 deaths annually causing a loss of R$125,148 billion in the health system and the economy. This disease is brought by the use of products derived from the plant Nicotiana tabacum of the solanaceae family, whose leaves are smoked mainly in the form of cigarettes. The nicotine majority alkaloid constituent about 98% of chemicals in tobacco, works as a neuroregulator which can disturb the central nervous system (CNS) resulting in the alteration of biochemical and physiological functions, In the liver about 80-90% of nicotine is transformed into cotinine, a stable metabolite with a relatively long half-life although they are found in smaller quantities in tobacco, cotinine and nornicotine are formed endogenously in the liver as metabolites of nicotine and the remainder is metabolised to trans-3′-hydroxycotinine (33–40%) and secondary metabolites, This being the main metabolite found in the urine of smokers, other secondary metabolites in nicotine are 5′- hydroxycotinine cotinine glucuronide, trans-3'-hydroxycotinine glucuronide, trans-3′-hydroxycotinine , etc . Furthermore, Cigarette smoke (CS) contains more than 7000 toxic chemicals and at least 69 of them may be carcinogenic (CSC), which contributes to the development of several types of carcinomas as heart disease, diabetes, cancer, emphysema, epigenetic problems, endocrine problems, and many other disorders, Among the chemical compounds present in cigarette smoke, nitrosamines are distinguished as carcinogens. Computational methods have been increasingly used to predict the molecular interactions and binding position of ligands with their target protein molecules, for the design of new inhibitors or/ and as an aid to the design of experimental and clinical trials. This work describes two papers that conducted as molecular docking studies with constituent chemicals from cigarette smoke, investigating the interference of nicotine metabolites on hormone against the three endocrine transport proteins and Jamal and Alharbi (2021) investigating the effect of carcinogenic nitrosamines on enzymes in the central nervous system (CNS), testing their hypothesis that nitrosamines can alter normal enzyme function and ultimately result in serious disease.