a Department of Chemistry, College of Education for Women, University of Anbar, 31001, Ramadi, Anbar, Iraq
b Department of Pharmaceutical Chemistry, College of Pharmacy, Mustansiriyah University, 10001, Baghdad, Iraq
c Department of Chemistry, College of Education for Pure Sciences, University of Anbar, 31001, Ramadi, Anbar, Iraq
* For Correspondence E-mail: edw.mohamed_oday@uoanbar.edu.iq; mohamed_oday@yahoo.com
https://doi.org/10.53879/id.57.08.12425
ABSTRACT
The prevalence of a novel coronavirus (2019-nCoV) in the last few months represents a serious threat as a world health emergency concern. Angiotensin-converting enzyme 2 (ACE2) is the host cellular receptor for the respiratory syndrome of coronavirus epidemic in 2019 (2019-nCoV). In this work, the active site of ACE2 is successfully located by Sitmap prediction tool and validated by different marketed drugs. To design and discover new medical countermeasure drugs, we evaluate a total of 184 molecules of 7-chloro-N-methylquinolin-4-amine derivatives for binding affinity inside the crystal structure of ACE2 located active site. A novel series of N-substituted 2,5-bis[(7-chloroquinolin-4-yl)amino]pentanoic acid derivatives is generated and evaluated for a prospect as a lead compound for (2019-nCoV) medication with a docking score range of (-10.60 to -8.99) kcal/mol for the highest twenty derivatives. Moreover, the ADME pharmaceutical properties were evaluated for further proposed experimental evaluation in vitro or in vivo