Mapping of Electrostatic Potential for Drug Candidate Interaction with Angiotensin II Conversion Enzyme (ACE2) as New Coronavirus Inhibiting Agent

This project aims to install a minimal infrastructure to perform computational calculations that help in understanding the interaction of chloroquine and its variants in inhibiting infection caused by the new corona virus (COVID-19) in humans. For that, we must acquire a server with high computational power and electronic structure calculation software. These types of calculations involve expansions of bases for classical / quantum ab initio calculations with molecules of considerable size, which makes it unfeasible within the current infrastructure conditions to which our group currently finds itself. We have a considerable volume of publications in this area and knowledge accumulated over the years to propose this project with possible applications in the pharmaceutical industry at this moment of precision. Chloroquine was recently pointed out as an inhibitor of COVID-19 infestation, however its mechanism of action as such has not yet been fully elucidated. In this sense, the present project begins with a study of the mapping of the electrostatic potential of chloroquine and its variants so that, later, we can elaborate a more complex study involving the interaction of these molecules with the angiotensin II converting enzyme (ACE2) of human cells . This study can guide the pharmaceutical industry in the development of new drugs that are more efficient in combating COVID-19. the present project begins with a study of the mapping of the electrostatic potential of chloroquine and its variants so that, later on, we can elaborate a more complex study involving the interaction of these molecules with the angiotensin II converting enzyme (ACE2) of human cells. This study can guide the pharmaceutical industry in the development of new drugs that are more efficient in combating COVID-19. the present project begins with a study of the mapping of the electrostatic potential of chloroquine and its variants so that, later on, we can elaborate a more complex study involving the interaction of these molecules with the angiotensin II converting enzyme (ACE2) of human cells. This study can guide the pharmaceutical industry in the development of new drugs that are more efficient in combating COVID-19.