Hirshfeld surface analysis, interaction energy calculations and in silico anti-SARS-CoV-2 potentials of metal (II) 3,4-dimethoxybenzoate with nicotinamide complexes

Authors : Füreya Elif ÖZTÜRKKAN, Afşin Ahmet KAYA, Elif ÇELENK KAYA

Pages : 599-613

Doi:10.25092/baunfbed.1203266

View : 20 | Download : 15

Publication Date : 2023-07-07

Article Type : Research Paper

Abstract :In this study, types of the intermolecular interactions, the intermolecular interaction energies, void analysis of diaquabisinsert ignore into journalissuearticles values(3,4-dimethoxybenzoate);bisinsert ignore into journalissuearticles values(nicotinamide);zincinsert ignore into journalissuearticles values(II); dihydrate insert ignore into journalissuearticles values(Complex 1);, diaquabisinsert ignore into journalissuearticles values(3,4-dimethoxybenzoate);bisinsert ignore into journalissuearticles values(nicotinamide);nickelinsert ignore into journalissuearticles values(II); dihydrate insert ignore into journalissuearticles values(Complex 2);, diaquabisinsert ignore into journalissuearticles values(3,4-dimethoxybenzoate);bisinsert ignore into journalissuearticles values(nicotinamide);cobaltinsert ignore into journalissuearticles values(II); dihydrate insert ignore into journalissuearticles values(Complex 3);, whose crystal structures were characterized before, were investigated with the help of the CrystalExplorer program insert ignore into journalissuearticles values(Version 21.5);. It has been determined that H…H, H…O/O…H, H…C/C…H, H…N/N…H, C…C, C…O/O…C, O…O, and C…N/N…C interactions are intermolecular interactions that contribute to the Hirshfeld surface of the complexes. According to the results of the interaction energy analysis calculated with the help of B3LYP/6-31Ginsert ignore into journalissuearticles values(d,p);, B3LYP/6-31Ginsert ignore into journalissuearticles values(d);, B3LYP/3-21G, HF/6-31Ginsert ignore into journalissuearticles values(d,p);, HF/6-31Ginsert ignore into journalissuearticles values(d);, HF/3-21G, DFT/6-31Ginsert ignore into journalissuearticles values(d,p);, DFT/6-31Ginsert ignore into journalissuearticles values(d);, DFT/3-21G, MP2/6-31Ginsert ignore into journalissuearticles values(d,p);, MP2/6-31Ginsert ignore into journalissuearticles values(d);, MP2/3-21G basis sets, the major amount of the total energy is contributed by electrostatic and polarization energies. The interactions between Complexes 1-3 and the main protease enzyme and the spike protein of Omicron variant of the SARS-CoV-2 were investigated by Molecular docking studies. It was determined that complexes 1-3 and the main protease enzyme and the spike protein of Omicron variant of the SARS-CoV-2 interact via attractive charges, hydrogen bonding, electrostatic contacts, and hydrophobic interactions. According to the obtained results, further in vivo/in vitro studies are recommended for complex 3. The results determined as a result of interaction energy analysis and molecular docking studies show that the hydrogen bonds formed by the hydrogen bond donor/acceptor groups in the structure of the complexes are an important factor in both the stability of the crystal package and inhibition of important enzymes of SARS CoV-2.
Keywords : 3, 4 Dimetoksibenzoik asit, geçiş metal kompleksleri, Hirshfeld yüzey analizi, kovalent olmayan etkileşimler, moleküler docking, SARS CoV 2