Conference Proceedings - 2020

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THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURAL PROPERTIES OF CHLOROQUINE, A DRUG TO TREAT CORONAVIRUS DISEASE 2019 THROUGH QTAIM, NBO, HOMO LUMO ENERGIES AND MOLECULAR DOCKING MODELING STUDIES

( 2020)
Bùi Thị Phương Thúy

In this work, the molecular structures and vibrational spectra analysis of Chloroquine have been reported by Density Functional Theory calculations at B3LYP/6-311++G(2d,2p) level of theory. Intermolecular interactions were analyzed by AIM and NBO. Moreover, frontier molecular orbitals and molecular electrostatic potential (MEP) have been reported. Finally, using the molecular docking technique, molecular docking study was performed using MOE 2015.10. We report the inhibitory effect of the title compound on the host receptor angiotensin-converting enzyme 2 (ACE2) protein in the human body that leads to a crucial foundation about coronavirus resistance of title compounds on the main protease (PDB6LU7) protein of SARS-CoV-2. Results indicated that molecular docking simulation predicted the docking score (DS) > -10kcal.mol-1 with significant intermolecular interaction at the catalytic triad or dyad (Arg 393, Phe 390, and Phe 40 of ACE2 protein; Cys 145, Phe 140, His 41, and Glu 166 of PDB6LU7 protein) and other essential substrate-binding residues of SARSCoV-2 MPro. Therefore, Chloroquine may be considered to be a potent inhibitor of main protease protein SARSCoV-2 but need to be explored for the further drug development process.