Crystal structure, chemical reactivity, kinetic and thermodynamic studies of new ligand derived from 4-hydroxycoumarin: Interaction with SARS-CoV-2

Abstract

Highlights New coumarin derivative (4-[( pyridin -3- ylmethyl ) amino ]−2 H -chromen-2-one) (L TA ) was synthesized and characterized by spectroscopic techniques. The ligand was characterized by single-crystal X-ray diffraction method and optimized by DFT method. The chemical reactivity, kinetic and thermodynamic parameters of L TA were calculated. The interaction of L TA with SARS-CoV-2/Main protease (Mpro) was studied. The docking simulation showed active L TA molecule with the ability to inhibit SARS-CoV-2.

Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19

“…Even though few studies ( Ait-Ramdane-Terbouche et al, 2020 , Chidambaram et al, 2020 , Koparir, 2020 , Kumar et al, 2020 , Lyndem et al, 2020 , Maurya and Mishra, 2021 , Milenković et al, 2020 , Mishra et al, 2020 ; M Özdemir et al, 2020; Mücahit Özdemir et al, 2020; Yañez et al, 2020 ) have been reported on coumarin analogues interactions against SARS-CoV2, and reported that the compounds are showing good binding affinity, there are other coumarin derivatives that are not studied and there is no much multitargeted studies on coumarines which can help to find a single compound to interact with the multiple targets which are responsible for the entry into human, replication and virulence of SARS-CoV2. Moreover, the coumarin derivatives are reported for having good anti-inflammatory activity which can help to improve the inflammation caused by SARS-CoV2.…”