Abstract

Cengiz Ipek68216* and Hacer Gumus68218

In this study, the geometric structure determination of 3,3’-(2-Methoxybenzylidene)bis(4-hydroxycoumarin) molecule and its parameters (bond length and angles), Nuclear Magnetic Resonance (NMR) spectroscopes, electrical (HOMO, HOMO^-1, LUMO and LUMO⁺¹) properties, Mulliken, NBO and Atomic Polar Tensor (APT) charges and Molecular Electrostatic Potential (MEP) surfaces have been theoretically calculated utilizing the Gaussian 09 software. All theoretical calculations were calculated by using B3LYP (Becke’s 3-parameter hybrid functional using B exchange and LYP correlation) and HSEH1PBE (The exchange part of the screened Coulomb potential of Heyd, Scuseria, and Ernzerhof) levels of Density Functional Theory (DFT) method with 6-311++G(d,p) basis set. Moreover, DNA interactions have been viewed employing the molecular docking method of 3,3’-(2-Methoxybenzylidene) bis(4-hydroxycoumarin) molecule with the COVID-19 main protease (PDB 6LU7) responsible for the replication of corona virus.