Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff-base derivatives by quantum chemical and molecular docking

被引:20
作者
Abbas, Ghulam [1 ]
Irfan, Ahmad [2 ,3 ]
Ahmed, Ishtiaq [4 ]
Al-Zeidaneen, Firas Khalil [5 ]
Muthu, S. [6 ]
Fuhr, Olaf [7 ]
Thomas, Renjith [8 ]
机构
[1] Karlsruhe Inst Technol, Inst Inorgan Chem, Engesserstr 15, D-76131 Karlsruhe, Germany
[2] King Khalid Univ, Res Ctr Adv Mat Sci, POB 9004, Abha 61413, Saudi Arabia
[3] King Khalid Univ, Dept Chem, Coll Sci, POB 9004, Abha 61413, Saudi Arabia
[4] Univ Cambridge, Dept Chem Engn & Biotechnol CEB, Philippa Fawcett Dr, Cambridge CB3 0AS, England
[5] Tafila Tech Univ, Dept Chem & Chem Technol, Tafila, Jordan
[6] Aringnar Anna Govt Arts Coll, Dept Phys, Cheyyar 604407, Tamil Nadu, India
[7] Karlsruhe Inst Technol, Inst Nanotechnol, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany
[8] St Berchmans Coll, Dept Chem, Changanassery, Kerala, India
关键词
Ferrocene derivatives; Anti-COVID19; Molecular docking; Molecular descriptors; ABSOLUTE HARDNESS; CRYSTAL; DFT; DIMERS; AGENTS;
D O I
10.1016/j.molstruc.2021.132242
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The recent outbreak of coronavirus disease (COVID-19) has rampaged the world with more than 236 million confirmed cases and over 4.8 million deaths across the world reported by the world health organization (WHO) till Oct 5, 2021. Due to the advent of different variants of coronavirus, there is an urgent need to identify effective drugs and vaccines to combat rapidly spreading virus varieties across the globe. Ferrocene derivatives have attained immense interest as anticancer, antifungal, antibacterial, and antiparasitic drug candidates. However, the ability of ferrocene as anti-COVID-19 is not yet explored. Therefore, in the present work, we have synthesized four new ferrocene Schiffbases (L1-L4) to understand the active sites and biological activity of ferrocene derivatives by employing various molecular descriptors, frontier molecular orbitals (FMO), electron affinity, ionization potential, and molecular electrostatic potential (MEP). A theoretical insight on synthesized ferrocene Schiffbases was accomplished by molecular docking, frontier molecular orbitals energies, active sites, and molecular descriptors which were further compared with drugs being currently used against COVID-19, i.e., dexamethasone, hydroxychloroquine, favipiravir (FPV), and remdesivir (RDV). Moreover, through the molecular docking approach, we recorded the inhibitions of ferrocene derivatives on core protease (6LU7) protein of SARS-CoV-2 and the effect of substituents on the anti-COVID activity of these synthesized compounds. The computational outcome indicated that L1 has a powerful 6LU7 inhibition of SARS-CoV-2 compared to the currently used drugs. These results could be helpful to design new ferrocene compounds and explore their potential application in the prevention and treatment of SARS-CoV-2. (C) 2021 Elsevier B.V. All rights reserved.
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页数:12
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