Open AccessTheoretical Prediction of Possible Drug Treatment of COVID-19 using Coumarins Containing Chloroquine Moeity
Author(s) -
Ammar A. Ibrahim,
Omar Yahya,
Mohammed Ibrahim
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22914
Subject(s) - chemistry , coumarin , chloroquine , sulfonamide , medicinal chemistry , combinatorial chemistry , computational chemistry , stereochemistry , organic chemistry , malaria , immunology , biology
Chloroquine was theoretically reacted with the coumarin compound. Two compounds viz.[N-(7-chloroquinolin-4-yl)-N-(5-(diethylamino)-pentan-2-yl)-4-methyl-2-oxo-2H-chromene-7-sulfonamide] (3) and [N-(7-chloroquinolin-4-yl)-N-(5-(diethylamino)pentan-2-yl)-4-methyl-2-oxo-2H-chromene-6-sulfonamide] (4) were suggested. The results showed that compound 4 may influencethe COVID-19 treatment. The physico-chemical parameters were determined through theoreticalcalculations by using Hartree-Fock at different basis sets (6-31G), (STO/3G) and the semi-empirical(AM1) method. The calculations demonstrated the scheme of reaction between coumarin and thechloroquine structure by using the predicted mechanisms. The physical and chemical properties of thepredicted compounds were determined to select the optimal form as the candidate for COVID-19treatment. Compound 4 was more stable than compound 3, with different proteins viz. 6YHU, 6YI3and 6LU7. Three types of software, including Gaussian 03, Chem-Bio office and molecular operatingenvironment (MOE) were employed.