design, molecular docking, molecular dynamics and preliminary pharmacological evaluation of new thioimidazole-4-one derivatives

A series of six novels’ thioimidazole-4-one derivatives have been projected to assess their possibility activities. their purpose is to investigate the anti-inflammatory and bronchodilator effects of asthma. therefore, for the treatment of inflammatory disorders of the airways, selective a2a adenosine receptor may offer another alternative to corticosteroids. these six compounds interact strongly with the a2a adenosine receptor accountable for the activity. in the current investigation, the docking of these compounds to the a2a adenosine receptor’s crystalline structure has been stabilized (protein data bank code: 5mzj) was performed in order to ascertain their affinity for the active site. predictions by the computer indicated that two compounds will receive high scores of 90.687 and 82.346. following an analysis of the adme properties, it was shown that these compounds possessed considerable binding potential. as a result, the functionalities of theophylline were chosen as control levels for comparison. the crucial disposition of six new thioimidazole-4-one derivatives towards the a2a adenosine receptor was predicted using computational approaches. furthermore, a docking methodology was implemented utilizing .the software for genetic optimization for ligand docking was utilized to assess the docking fitness values of compounds 4 and 6, which resulted in scores of 82.346 and 90.687, respectively. these scores are considered to be quite high. the compounds were found to meet lipinski’s rule, as well as demonstrate favorable topological descriptors and drug-like chemical structural keys