Computer Aid Screening for Potential Antimalarial Choroquinone Compounds as Covid 19 Utilizing Computational Calculations and Molecular Docking Study
- 1 Ain Shams University, Egypt
- 2 National Research Center, Egypt
- 3 Taibah University, Saudi Arabia
Abstract
Click reaction of 4,7-dichloroquinoline (1) with thiosemicarbazide (2) to afford the corresponding 2-(7-chloroquinolin-4-yl)thiosemicarbazide (3) utilized ultrasonic irradiation which can cyclized easily with ethylacetoacetate to give the 3-(7-chloroquinolin-4-ylamino)-tetrahydro-6-methyl-2-thioxopyrimidin-4(1H)-one (4) via nucleophilic substitution reaction. The synthesized compounds was examined in vitro antimalarial activity with IC50 = 11.92, 25.37 μg/mL against chloroquinone drug. Furthermore, the theoretical investigation of most active compounds CQT and CQP utilizing of DFT/B3LYP/6-311G(d) and HF/6-311G(d) basis’s set and evaluated their physical characters, bond length, bond angles, dihedral angles, also its HOMO-LUMO energy gap was 3.77 eV which indicate the reactivity of CQP. Moreover, the molecular docking studies of these synthesized compounds showed small energy affinity against SARS-CoV-2 main protease (PDBID: 6lu7) and crystal structure of thermoplasma acidophilum (PDBID: 1q2w) and shorter bond length. All these parameters could be considered with different extent to significantly affect the binding affinity of these compounds to the active protein sites for further biological evaluation on Covid-19.
DOI: https://doi.org/10.3844/ojbsci.2020.207.220
Copyright: © 2020 Asmaa Aboelnaga, Asmaa M. Fahim and Taghreed H. EL-Sayed. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
- 3,418 Views
- 1,459 Downloads
- 24 Citations
Download
Keywords
- Covid 19
- Novel Chloroquinone Compounds
- Antimalarial Activity
- Computational Studies
- Docking Interaction