The mechanism of action of methyxanthines can be partially explain by the inhibition of the enzyme phosphodiesterase (PDE), which degrades cyclic nucleotide second messengers. In their study, they presented the benefits of methylxanthine-based therapies in the apnea of prematurity and their translational potential in pediatric affections of the respiratory tract. ( 2016) studied the potential of methylxanthine-based therapies in pediatric respiratory tract diseases. ![]() Methylxanthine mechanisms of action at the CNS level include antagonism of adenosine receptors, regulation of intracellular calcium levels, phosphodiesterase inhibition, and modulation of GABA receptor action (Franco et al. Epidemiological studies related caffeine consumption in healthy subjects with prevention of neurodegenerative diseases (Nehlig 2010) in particular it seems that consumption of caffeinated coffee could prevent or defer the onset of AD and PD and has a decreased bronchodilating effect (Maia and De Mendonca 2002 Eskelinen et al. Methylxanthines have been described as being able to act as mild psychostimulants (Lorist and Tops 2003 Nehlig 2010 Mitchell et al. Methylxanthines are nonselective inhibitors of phosphodiesterase and are said to have modest bronchodilator effect by this mechanism. They have been used as the mainstay of pharmacologic treatment of apnea of prematurity for several decades (Gauda and Martin 2012).The methylxanthines theophylline and dyphylline are used in the treatment of airways obstruction caused by conditions such as asthma, chronic bronchitis, or emphysema, chronic obstructive pulmonary disease (COPD) (Beale 2011). As a result, methylxanthines are recommended only as adjunctive therapy with close monitoring of serum concentrations and cardiac monitoring (Heltzer and Spergel 2007). However, life-threatening events such as cardiac arrhythmia and seizures are associated with toxic levels of theophylline (> 30 μg/mL). They may help to prevent acute airway hyper responsiveness but do not appear to produce these effects chronically. They increase chemoreceptor sensitivity as well as respiratory drive and can also improve diaphragmatic contractility (Poets 2018). Methylxanthines have vasodilatory, anti-inflammatory and immunomodulatory actions. ![]() Caffeine is found in coffee beans tea leaves, cacao seeds, beans and kola nuts theophylline is found in tea leaves theobromine is found in cacao seeds and beans. Naturally, they occur in substances found in coffee, tea, chocolate and related foodstuffs (Waller and Sampson 2018). They are a group of naturally occurring agents present as caffeine, theophylline and theobromine. Methylxanthines are a unique class of drug that are derived from the purine base xanthine. Xanthine is produced naturally by both plants and animals. It is created from guanine by guanine deaminase. It is formed during the degradation of adenosine monophosphate. ![]() It is found in muscle tissue, liver spleen, pancreas and other organs as well as in the urine. Xanthine is a purine base found in most human body tissues and fluids and in other organisms. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine.
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