Theoretical Prediction of Possible Drug Treatment of COVID-19 using Coumarins Containing Chloroquine Moeity

Abstract

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 influence the COVID-19 treatment. The physico-chemical parameters were determined through theoretical calculations 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 the chloroquine structure by using the predicted mechanisms. The physical and chemical properties of the predicted compounds were determined to select the optimal form as the candidate for COVID-19 treatment. Compound 4 was more stable than compound 3, with different proteins viz. 6YHU, 6YI3 and 6LU7. Three types of software, including Gaussian 03, Chem-Bio office and molecular operating environment (MOE) were employed.

Theoretical, Voltammetric and Thermodynamic study for Cadmium(II)-Tyrosine Complex at 293-313 K

“…Thermodynamic values for the cadmium, tyrosine and complexationAt comparison between the theoretical calculation with the experimental values, we can a proof that there are somewhat compact or match in the data. At table(7), the G value at (298 K) it about (-84.80 KJ/mol) which is somewhat near to the free energy data at table(3) for the Ecomplexation (-98.19 Kj/mol).…”

“…Also, the physic-chemical properties were evaluated beside the thermodynamic parameters. Tables (4, 5 and 6) were showed the bond length, bond angle and torsion for the complex of tyrosine with cadmium which appear clearly at figure (3). The calculated of the complexation energy between the products and the reactants (2-Tyrosine + metal  Complex) was appear at equation ( 3).…”

“…The metals were consider as dangerous for the humans when they attached with active groups in the human body containing (-N and -OH) or with (proteins) [2]. The computational chemistry were used widely for prediction of COVID-19 [3] and pKa [4], studying the substituents effect [5], lipophilicity [6,7], ionization potential [8] and rate constant [9].…”

A modern and practical laccase-catalysed route suitable for the synthesis of 2-arylbenzimidazoles and 2-arylbenzothiazoles

“…Mp = 191–193 °C (lit. 43 190–193 °C). 1 H NMR (500 MHz, DMSO- d 6 ): δ 12.21 (1H, s, NH), 7.21 (1H, d, J = 8.0 Hz, H6′), 7.15 (1H, d, J = 7.7 Hz, H3′), 7.04 (1H, t, J = 7.6 Hz, H5′), 6.94 (1H, t, J = 7.7 Hz, H4′), 6.79 (2H, s, H5, H8), 6.43 (2H, s, H6, H7).…”

“…Mp = 202–205 °C (lit. 43 201–203 °C). ([M + H] + found: 196.0872 C 13 H 9 ClN 2 requires [M + H] + , 196.0870).…”